C145H140Cl5F18N37O20 — CID 158861263
6-[(3R,4R)-3-amino-4-fluoropyrrolidin-1-yl]-N-[4-[chloro(difluoro)methoxy]phenyl]-5-(1H-pyrazol-5-yl)pyridine-3-carboxamide;4-[(3S,4S)-3-amino-4-hydroxypyrrolidin-1-yl]-N-[4-[chloro(difluoro)methoxy]phenyl]-3-(5-methyl-1H-pyrazol-3-yl)benzamide;4-[(3S,4S)-3-(aminomethyl)-4-hydroxypyrrolidin-1-yl]-N-[4-[chloro(difluoro)methoxy]phenyl]-3-(1H-pyrazol-5-yl)benzamide;N-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3S,4S)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]-5-(1H-pyrazol-5-yl)pyridine-3-carboxamide;N-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3S,4S)-3-fluoro-4-hydroxypyrrolidin-1-yl]-5-(1H-pyrazol-5-yl)pyridine-3-carboxamide;6-[ethyl(2-hydroxyethyl)amino]-5-(1H-pyrazol-5-yl)-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide;6-[2-hydroxyethyl(methyl)amino]-5-(1H-pyrazol-5-yl)-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide (PubChem CID 158861263) has the molecular formula C145H140Cl5F18N37O20 and a molecular weight of 3240.18 g/mol. Its IUPAC name is 6-[(3R,4R)-3-amino-4-fluoropyrrolidin-1-yl]-N-[4-[chloro(difluoro)methoxy]phenyl]-5-(1H-pyrazol-5-yl)pyridine-3-carboxamide;4-[(3S,4S)-3-amino-4-hydroxypyrrolidin-1-yl]-N-[4-[chloro(difluoro)methoxy]phenyl]-3-(5-methyl-1H-pyrazol-3-yl)benzamide;4-[(3S,4S)-3-(aminomethyl)-4-hydroxypyrrolidin-1-yl]-N-[4-[chloro(difluoro)methoxy]phenyl]-3-(1H-pyrazol-5-yl)benzamide;N-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3S,4S)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]-5-(1H-pyrazol-5-yl)pyridine-3-carboxamide;N-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3S,4S)-3-fluoro-4-hydroxypyrrolidin-1-yl]-5-(1H-pyrazol-5-yl)pyridine-3-carboxamide;6-[ethyl(2-hydroxyethyl)amino]-5-(1H-pyrazol-5-yl)-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide;6-[2-hydroxyethyl(methyl)amino]-5-(1H-pyrazol-5-yl)-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide.
| Compound Name | 6-[(3R,4R)-3-amino-4-fluoropyrrolidin-1-yl]-N-[4-[chloro(difluoro)methoxy]phenyl]-5-(1H-pyrazol-5-yl)pyridine-3-carboxamide;4-[(3S,4S)-3-amino-4-hydroxypyrrolidin-1-yl]-N-[4-[chloro(difluoro)methoxy]phenyl]-3-(5-methyl-1H-pyrazol-3-yl)benzamide;4-[(3S,4S)-3-(aminomethyl)-4-hydroxypyrrolidin-1-yl]-N-[4-[chloro(difluoro)methoxy]phenyl]-3-(1H-pyrazol-5-yl)benzamide;N-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3S,4S)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]-5-(1H-pyrazol-5-yl)pyridine-3-carboxamide;N-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3S,4S)-3-fluoro-4-hydroxypyrrolidin-1-yl]-5-(1H-pyrazol-5-yl)pyridine-3-carboxamide;6-[ethyl(2-hydroxyethyl)amino]-5-(1H-pyrazol-5-yl)-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide;6-[2-hydroxyethyl(methyl)amino]-5-(1H-pyrazol-5-yl)-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide |
|---|---|
| PubChem CID | 158861263 |
| Molecular Formula | C145H140Cl5F18N37O20 |
| Molecular Weight | 3240.18 g/mol |
| Exact Mass | 3235.92 |
| IUPAC Name | 6-[(3R,4R)-3-amino-4-fluoropyrrolidin-1-yl]-N-[4-[chloro(difluoro)methoxy]phenyl]-5-(1H-pyrazol-5-yl)pyridine-3-carboxamide;4-[(3S,4S)-3-amino-4-hydroxypyrrolidin-1-yl]-N-[4-[chloro(difluoro)methoxy]phenyl]-3-(5-methyl-1H-pyrazol-3-yl)benzamide;4-[(3S,4S)-3-(aminomethyl)-4-hydroxypyrrolidin-1-yl]-N-[4-[chloro(difluoro)methoxy]phenyl]-3-(1H-pyrazol-5-yl)benzamide;N-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3S,4S)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]-5-(1H-pyrazol-5-yl)pyridine-3-carboxamide;N-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3S,4S)-3-fluoro-4-hydroxypyrrolidin-1-yl]-5-(1H-pyrazol-5-yl)pyridine-3-carboxamide;6-[ethyl(2-hydroxyethyl)amino]-5-(1H-pyrazol-5-yl)-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide;6-[2-hydroxyethyl(methyl)amino]-5-(1H-pyrazol-5-yl)-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide |
| SMILES | CCN(CCO)c1ncc(C(=O)Nc2ccc(OC(F)(F)F)cc2)cc1-c1ccn[nH]1.CN(C)[C@H]1CN(c2ncc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cc2-c2ccn[nH]2)C[C@@H]1O.CN(CCO)c1ncc(C(=O)Nc2ccc(OC(F)(F)F)cc2)cc1-c1ccn[nH]1.Cc1cc(-c2cc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)ccc2N2C[C@H](N)[C@@H](O)C2)n[nH]1.NC[C@H]1CN(c2ccc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cc2-c2ccn[nH]2)C[C@H]1O.N[C@@H]1CN(c2ncc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cc2-c2ccn[nH]2)C[C@H]1F.O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cnc(N2C[C@H](O)[C@@H](F)C2)c(-c2ccn[nH]2)c1 |
| InChI | InChI=1S/C22H23ClF2N6O3.2C22H22ClF2N5O3.C20H18ClF3N6O2.C20H17ClF3N5O3.C20H20F3N5O3.C19H18F3N5O3/c1-30(2)18-11-31(12-19(18)32)20-16(17-7-8-27-29-17)9-13(10-26-20)21(33)28-14-3-5-15(6-4-14)34-22(23,24)25;1-12-8-18(29-28-12)16-9-13(2-7-19(16)30-10-17(26)20(31)11-30)21(32)27-14-3-5-15(6-4-14)33-22(23,24)25;23-22(24,25)33-16-4-2-15(3-5-16)28-21(32)13-1-6-19(17(9-13)18-7-8-27-29-18)30-11-14(10-26)20(31)12-30;21-20(23,24)32-13-3-1-12(2-4-13)28-19(31)11-7-14(17-5-6-27-29-17)18(26-8-11)30-9-15(22)16(25)10-30;21-20(23,24)32-13-3-1-12(2-4-13)27-19(31)11-7-14(16-5-6-26-28-16)18(25-8-11)29-9-15(22)17(30)10-29;1-2-28(9-10-29)18-16(17-7-8-25-27-17)11-13(12-24-18)19(30)26-14-3-5-15(6-4-14)31-20(21,22)23;1-27(8-9-28)17-15(16-6-7-24-26-16)10-12(11-23-17)18(29)25-13-2-4-14(5-3-13)30-19(20,21)22/h3-10,18-19,32H,11-12H2,1-2H3,(H,27,29)(H,28,33);2-9,17,20,31H,10-11,26H2,1H3,(H,27,32)(H,28,29);1-9,14,20,31H,10-12,26H2,(H,27,29)(H,28,32);1-8,15-16H,9-10,25H2,(H,27,29)(H,28,31);1-8,15,17,30H,9-10H2,(H,26,28)(H,27,31);3-8,11-12,29H,2,9-10H2,1H3,(H,25,27)(H,26,30);2-7,10-11,28H,8-9H2,1H3,(H,24,26)(H,25,29)/t18-,19-;17-,20-;14-,20+;15-,16-;15-,17-;;/m00010../s1 |
| InChIKey | JARMLSOHUURUHM-MTNMEHGNSA-N |
| XLogP | 22.85 |
| TPSA | 758.88 Ų |
| H-Bond Donors | 23 |
| H-Bond Acceptors | 43 |
| Rotatable Bonds | 47 |
| Heavy Atoms | 225 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3240.18 |
| LogP ≤ 5 | 22.85 |
| H-Bond Donors ≤ 5 | 23 |
| H-Bond Acceptors ≤ 10 | 43 |
| Structural Alerts | {'alert_name': 'alkyl_halide', 'substructure': 'N/A'} |
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