C145H132Cl2F20N36O20 — CID 157422805
4-[(3S,4S)-3-amino-4-hydroxypyrrolidin-1-yl]-N-[4-[chloro(difluoro)methoxy]phenyl]-3-(1H-pyrazol-5-yl)benzamide;6-[(3S,4S)-3-amino-4-methoxypyrrolidin-1-yl]-5-(1H-pyrazol-5-yl)-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide;N-[4-[chloro(difluoro)methoxy]phenyl]-4-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-3-(1H-pyrazol-5-yl)benzamide;5-(3-cyano-1H-pyrazol-5-yl)-6-pyrrolidin-1-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide;6-[(3S,4S)-3-fluoro-4-hydroxypyrrolidin-1-yl]-5-(1H-pyrazol-5-yl)-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide;5-[5-(hydroxymethyl)-1H-pyrazol-3-yl]-6-pyrrolidin-1-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide;5-(1H-pyrazol-5-yl)-6-pyrrolidin-1-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide (PubChem CID 157422805) has the molecular formula C145H132Cl2F20N36O20 and a molecular weight of 3149.75 g/mol. Its IUPAC name is 4-[(3S,4S)-3-amino-4-hydroxypyrrolidin-1-yl]-N-[4-[chloro(difluoro)methoxy]phenyl]-3-(1H-pyrazol-5-yl)benzamide;6-[(3S,4S)-3-amino-4-methoxypyrrolidin-1-yl]-5-(1H-pyrazol-5-yl)-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide;N-[4-[chloro(difluoro)methoxy]phenyl]-4-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-3-(1H-pyrazol-5-yl)benzamide;5-(3-cyano-1H-pyrazol-5-yl)-6-pyrrolidin-1-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide;6-[(3S,4S)-3-fluoro-4-hydroxypyrrolidin-1-yl]-5-(1H-pyrazol-5-yl)-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide;5-[5-(hydroxymethyl)-1H-pyrazol-3-yl]-6-pyrrolidin-1-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide;5-(1H-pyrazol-5-yl)-6-pyrrolidin-1-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide.
| Compound Name | 4-[(3S,4S)-3-amino-4-hydroxypyrrolidin-1-yl]-N-[4-[chloro(difluoro)methoxy]phenyl]-3-(1H-pyrazol-5-yl)benzamide;6-[(3S,4S)-3-amino-4-methoxypyrrolidin-1-yl]-5-(1H-pyrazol-5-yl)-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide;N-[4-[chloro(difluoro)methoxy]phenyl]-4-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-3-(1H-pyrazol-5-yl)benzamide;5-(3-cyano-1H-pyrazol-5-yl)-6-pyrrolidin-1-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide;6-[(3S,4S)-3-fluoro-4-hydroxypyrrolidin-1-yl]-5-(1H-pyrazol-5-yl)-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide;5-[5-(hydroxymethyl)-1H-pyrazol-3-yl]-6-pyrrolidin-1-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide;5-(1H-pyrazol-5-yl)-6-pyrrolidin-1-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide |
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| PubChem CID | 157422805 |
| Molecular Formula | C145H132Cl2F20N36O20 |
| Molecular Weight | 3149.75 g/mol |
| Exact Mass | 3146.95 |
| IUPAC Name | 4-[(3S,4S)-3-amino-4-hydroxypyrrolidin-1-yl]-N-[4-[chloro(difluoro)methoxy]phenyl]-3-(1H-pyrazol-5-yl)benzamide;6-[(3S,4S)-3-amino-4-methoxypyrrolidin-1-yl]-5-(1H-pyrazol-5-yl)-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide;N-[4-[chloro(difluoro)methoxy]phenyl]-4-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-3-(1H-pyrazol-5-yl)benzamide;5-(3-cyano-1H-pyrazol-5-yl)-6-pyrrolidin-1-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide;6-[(3S,4S)-3-fluoro-4-hydroxypyrrolidin-1-yl]-5-(1H-pyrazol-5-yl)-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide;5-[5-(hydroxymethyl)-1H-pyrazol-3-yl]-6-pyrrolidin-1-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide;5-(1H-pyrazol-5-yl)-6-pyrrolidin-1-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide |
| SMILES | CO[C@H]1CN(c2ncc(C(=O)Nc3ccc(OC(F)(F)F)cc3)cc2-c2ccn[nH]2)C[C@@H]1N.N#Cc1cc(-c2cc(C(=O)Nc3ccc(OC(F)(F)F)cc3)cnc2N2CCCC2)[nH]n1.N[C@H]1CN(c2ccc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cc2-c2ccn[nH]2)C[C@@H]1O.O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1ccc(N2C[C@H](O)[C@@H](O)C2)c(-c2ccn[nH]2)c1.O=C(Nc1ccc(OC(F)(F)F)cc1)c1cnc(N2CCCC2)c(-c2cc(CO)[nH]n2)c1.O=C(Nc1ccc(OC(F)(F)F)cc1)c1cnc(N2CCCC2)c(-c2ccn[nH]2)c1.O=C(Nc1ccc(OC(F)(F)F)cc1)c1cnc(N2C[C@H](O)[C@@H](F)C2)c(-c2ccn[nH]2)c1 |
| InChI | InChI=1S/C21H20ClF2N5O3.C21H19ClF2N4O4.C21H21F3N6O3.C21H17F3N6O2.C21H20F3N5O3.C20H17F4N5O3.C20H18F3N5O2/c22-21(23,24)32-14-4-2-13(3-5-14)27-20(31)12-1-6-18(29-10-16(25)19(30)11-29)15(9-12)17-7-8-26-28-17;22-21(23,24)32-14-4-2-13(3-5-14)26-20(31)12-1-6-17(28-10-18(29)19(30)11-28)15(9-12)16-7-8-25-27-16;1-32-18-11-30(10-16(18)25)19-15(17-6-7-27-29-17)8-12(9-26-19)20(31)28-13-2-4-14(5-3-13)33-21(22,23)24;22-21(23,24)32-16-5-3-14(4-6-16)27-20(31)13-9-17(18-10-15(11-25)28-29-18)19(26-12-13)30-7-1-2-8-30;22-21(23,24)32-16-5-3-14(4-6-16)26-20(31)13-9-17(18-10-15(12-30)27-28-18)19(25-11-13)29-7-1-2-8-29;21-15-9-29(10-17(15)30)18-14(16-5-6-26-28-16)7-11(8-25-18)19(31)27-12-1-3-13(4-2-12)32-20(22,23)24;21-20(22,23)30-15-5-3-14(4-6-15)26-19(29)13-11-16(17-7-8-25-27-17)18(24-12-13)28-9-1-2-10-28/h1-9,16,19,30H,10-11,25H2,(H,26,28)(H,27,31);1-9,18-19,29-30H,10-11H2,(H,25,27)(H,26,31);2-9,16,18H,10-11,25H2,1H3,(H,27,29)(H,28,31);3-6,9-10,12H,1-2,7-8H2,(H,27,31)(H,28,29);3-6,9-11,30H,1-2,7-8,12H2,(H,26,31)(H,27,28);1-8,15,17,30H,9-10H2,(H,26,28)(H,27,31);3-8,11-12H,1-2,9-10H2,(H,25,27)(H,26,29)/t16-,19-;18-,19-;16-,18-;;;15-,17-;/m000..0./s1 |
| InChIKey | BPPLXQUDFVPECF-YWCTYNOOSA-N |
| XLogP | 24.00 |
| TPSA | 742.41 Ų |
| H-Bond Donors | 21 |
| H-Bond Acceptors | 42 |
| Rotatable Bonds | 39 |
| Heavy Atoms | 223 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3149.75 |
| LogP ≤ 5 | 24.00 |
| H-Bond Donors ≤ 5 | 21 |
| H-Bond Acceptors ≤ 10 | 42 |
| Structural Alerts | {'alert_name': 'alkyl_halide', 'substructure': 'N/A'} |
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