KLD
6-[2-(3-fluoro-5-{2-[(2R,4S)-4-fluoro-1-methylpyrrolidin-2-yl]ethyl}phenyl)ethyl]-4-methylpyridin-2-amine
| Created: | 2019-01-02 |
| Last modified: | 2019-03-13 |
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Chemical Details | |
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| Formal Charge | 0 |
| Atom Count | 53 |
| Chiral Atom Count | 2 |
| Bond Count | 55 |
| Aromatic Bond Count | 12 |
Chemical Component Summary | |
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| Name | 6-[2-(3-fluoro-5-{2-[(2R,4S)-4-fluoro-1-methylpyrrolidin-2-yl]ethyl}phenyl)ethyl]-4-methylpyridin-2-amine |
| Systematic Name (OpenEye OEToolkits) | 6-[2-[3-fluoranyl-5-[2-[(2~{R},4~{S})-4-fluoranyl-1-methyl-pyrrolidin-2-yl]ethyl]phenyl]ethyl]-4-methyl-pyridin-2-amine |
| Formula | C21 H27 F2 N3 |
| Molecular Weight | 359.456 |
| Type | NON-POLYMER |
Chemical Descriptors | |||
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| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | c1(cc(cc(c1)CCc2cc(cc(n2)N)C)CCC3CC(CN3C)F)F |
| SMILES | CACTVS | 3.385 | CN1C[CH](F)C[CH]1CCc2cc(F)cc(CCc3cc(C)cc(N)n3)c2 |
| SMILES | OpenEye OEToolkits | 2.0.6 | Cc1cc(nc(c1)N)CCc2cc(cc(c2)F)CCC3CC(CN3C)F |
| Canonical SMILES | CACTVS | 3.385 | CN1C[C@@H](F)C[C@H]1CCc2cc(F)cc(CCc3cc(C)cc(N)n3)c2 |
| Canonical SMILES | OpenEye OEToolkits | 2.0.6 | Cc1cc(nc(c1)N)CCc2cc(cc(c2)F)CC[C@@H]3C[C@@H](CN3C)F |
| InChI | InChI | 1.03 | InChI=1S/C21H27F2N3/c1-14-7-19(25-21(24)8-14)5-3-15-9-16(11-17(22)10-15)4-6-20-12-18(23)13-26(20)2/h7-11,18,20H,3-6,12-13H2,1-2H3,(H2,24,25)/t18-,20+/m0/s1 |
| InChIKey | InChI | 1.03 | ASCMQTSVWSFRKT-AZUAARDMSA-N |
Related Resource References
| Resource Name | Reference |
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| PubChem | 137530113 |
