(3S)-1-[1,1-dideuterio-2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3-methoxy-N-[3-(2-propan-2-yloxy-4-pyridinyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide;(3S)-N-[3-[3-fluoro-4-(2-methoxyethoxy)phenyl]-1H-indazol-5-yl]-1-[2-[4-fluoro-4-(5-pyrimidin-2-yl-1,3-thiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-3-methylsulfanylpyrrolidine-3-carboxamide;(3S)-N-[3-(4-fluorophenyl)-1H-indazol-5-yl]-1-[2-[4-fluoro-4-(5-pyrimidin-2-yl-1,3-thiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-3-methoxypyrrolidine-3-carboxamide;(3S)-1-[2-[4-fluoro-4-(5-pyrimidin-2-yl-1,3-thiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-N-[3-(2-methyl-4-pyridinyl)-1H-indazol-5-yl]-3-methylsulfanylpyrrolidine-3-carboxamide
C139H145F5N34O13S5 — CID 157050745
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC(3S)-1-[1,1-dideuterio-2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3-methoxy-N-[3-(2-propan-2-yloxy-4-pyridinyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide;(3S)-N-[3-[3-fluoro-4-(2-methoxyethoxy)phenyl]-1H-indazol-5-yl]-1-[2-[4-fluoro-4-(5-pyrimidin-2-yl-1,3-thiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-3-methylsulfanylpyrrolidine-3-carboxamide;(3S)-N-[3-(4-fluorophenyl)-1H-indazol-5-yl]-1-[2-[4-fluoro-4-(5-pyrimidin-2-yl-1,3-thiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-3-methoxypyrrolidine-3-carboxamide;(3S)-1-[2-[4-fluoro-4-(5-pyrimidin-2-yl-1,3-thiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-N-[3-(2-methyl-4-pyridinyl)-1H-indazol-5-yl]-3-methylsulfanylpyrrolidine-3-carboxamide
SMILESCOCCOc1ccc(-c2n[nH]c3ccc(NC(=O)[C@]4(SC)CCN(CC(=O)N5CCC(F)(c6ncc(-c7ncccn7)s6)CC5)C4)cc23)cc1F.CO[C@@]1(C(=O)Nc2ccc3[nH]nc(-c4ccc(F)cc4)c3c2)CCN(CC(=O)N2CCC(F)(c3ncc(-c4ncccn4)s3)CC2)C1.CS[C@@]1(C(=O)Nc2ccc3[nH]nc(-c4ccnc(C)c4)c3c2)CCN(CC(=O)N2CCC(F)(c3ncc(-c4ncccn4)s3)CC2)C1.[2H]C([2H])(C(=O)N1CC=C(c2ccc(-c3ncn(C)n3)cc2)CC1)N1CC[C@@](OC)(C(=O)Nc2ccc3[nH]nc(-c4ccnc(OC(C)C)c4)c3c2)C1
InChIInChI=1S/C37H41N9O4.C36H38F2N8O4S2.C33H32F2N8O3S.C33H34FN9O2S2/c1-24(2)50-32-19-28(11-15-38-32)34-30-20-29(9-10-31(30)41-42-34)40-36(48)37(49-4)14-18-45(22-37)21-33(47)46-16-12-26(13-17-46)25-5-7-27(8-6-25)35-39-23-44(3)43-35;1-49-16-17-50-28-7-4-23(18-26(28)37)31-25-19-24(5-6-27(25)43-44-31)42-33(48)36(51-2)10-13-45(22-36)21-30(47)46-14-8-35(38,9-15-46)34-41-20-29(52-34)32-39-11-3-12-40-32;1-46-33(30(45)39-23-7-8-25-24(17-23)28(41-40-25)21-3-5-22(34)6-4-21)11-14-42(20-33)19-27(44)43-15-9-32(35,10-16-43)31-38-18-26(47-31)29-36-12-2-13-37-29;1-21-16-22(6-12-35-21)28-24-17-23(4-5-25(24)40-41-28)39-30(45)33(46-2)9-13-42(20-33)19-27(44)43-14-7-32(34,8-15-43)31-38-18-26(47-31)29-36-10-3-11-37-29/h5-12,15,19-20,23-24H,13-14,16-18,21-22H2,1-4H3,(H,40,48)(H,41,42);3-7,11-12,18-20H,8-10,13-17,21-22H2,1-2H3,(H,42,48)(H,43,44);2-8,12-13,17-18H,9-11,14-16,19-20H2,1H3,(H,39,45)(H,40,41);3-6,10-12,16-18H,7-9,13-15,19-20H2,1-2H3,(H,39,45)(H,40,41)/t37-;36-;2*33-/m0000/s1/i21D2;;;
InChIKeyAAEFCHGJMMQXCA-XRYJRRPFSA-N
MW2757.25 g/mol
LogP19.97
Rot. Bonds38
About (3S)-1-[1,1-dideuterio-2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3-methoxy-N-[3-(2-propan-2-yloxy-4-pyridinyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide;(3S)-N-[3-[3-fluoro-4-(2-methoxyethoxy)phenyl]-1H-indazol-5-yl]-1-[2-[4-fluoro-4-(5-pyrimidin-2-yl-1,3-thiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-3-methylsulfanylpyrrolidine-3-carboxamide;(3S)-N-[3-(4-fluorophenyl)-1H-indazol-5-yl]-1-[2-[4-fluoro-4-(5-pyrimidin-2-yl-1,3-thiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-3-methoxypyrrolidine-3-carboxamide;(3S)-1-[2-[4-fluoro-4-(5-pyrimidin-2-yl-1,3-thiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-N-[3-(2-methyl-4-pyridinyl)-1H-indazol-5-yl]-3-methylsulfanylpyrrolidine-3-carboxamide
(3S)-1-[1,1-dideuterio-2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3-methoxy-N-[3-(2-propan-2-yloxy-4-pyridinyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide;(3S)-N-[3-[3-fluoro-4-(2-methoxyethoxy)phenyl]-1H-indazol-5-yl]-1-[2-[4-fluoro-4-(5-pyrimidin-2-yl-1,3-thiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-3-methylsulfanylpyrrolidine-3-carboxamide;(3S)-N-[3-(4-fluorophenyl)-1H-indazol-5-yl]-1-[2-[4-fluoro-4-(5-pyrimidin-2-yl-1,3-thiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-3-methoxypyrrolidine-3-carboxamide;(3S)-1-[2-[4-fluoro-4-(5-pyrimidin-2-yl-1,3-thiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-N-[3-(2-methyl-4-pyridinyl)-1H-indazol-5-yl]-3-methylsulfanylpyrrolidine-3-carboxamide (PubChem CID 157050745) has the molecular formula C139H145F5N34O13S5 and a molecular weight of 2757.25 g/mol. Its IUPAC name is (3S)-1-[1,1-dideuterio-2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3-methoxy-N-[3-(2-propan-2-yloxy-4-pyridinyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide;(3S)-N-[3-[3-fluoro-4-(2-methoxyethoxy)phenyl]-1H-indazol-5-yl]-1-[2-[4-fluoro-4-(5-pyrimidin-2-yl-1,3-thiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-3-methylsulfanylpyrrolidine-3-carboxamide;(3S)-N-[3-(4-fluorophenyl)-1H-indazol-5-yl]-1-[2-[4-fluoro-4-(5-pyrimidin-2-yl-1,3-thiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-3-methoxypyrrolidine-3-carboxamide;(3S)-1-[2-[4-fluoro-4-(5-pyrimidin-2-yl-1,3-thiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-N-[3-(2-methyl-4-pyridinyl)-1H-indazol-5-yl]-3-methylsulfanylpyrrolidine-3-carboxamide.
Molecular Properties
| Compound Name | (3S)-1-[1,1-dideuterio-2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3-methoxy-N-[3-(2-propan-2-yloxy-4-pyridinyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide;(3S)-N-[3-[3-fluoro-4-(2-methoxyethoxy)phenyl]-1H-indazol-5-yl]-1-[2-[4-fluoro-4-(5-pyrimidin-2-yl-1,3-thiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-3-methylsulfanylpyrrolidine-3-carboxamide;(3S)-N-[3-(4-fluorophenyl)-1H-indazol-5-yl]-1-[2-[4-fluoro-4-(5-pyrimidin-2-yl-1,3-thiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-3-methoxypyrrolidine-3-carboxamide;(3S)-1-[2-[4-fluoro-4-(5-pyrimidin-2-yl-1,3-thiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-N-[3-(2-methyl-4-pyridinyl)-1H-indazol-5-yl]-3-methylsulfanylpyrrolidine-3-carboxamide |
|---|---|
| PubChem CID | 157050745 |
| Molecular Formula | C139H145F5N34O13S5 |
| Molecular Weight | 2757.25 g/mol |
| Exact Mass | 2755.04 |
| IUPAC Name | (3S)-1-[1,1-dideuterio-2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3-methoxy-N-[3-(2-propan-2-yloxy-4-pyridinyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide;(3S)-N-[3-[3-fluoro-4-(2-methoxyethoxy)phenyl]-1H-indazol-5-yl]-1-[2-[4-fluoro-4-(5-pyrimidin-2-yl-1,3-thiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-3-methylsulfanylpyrrolidine-3-carboxamide;(3S)-N-[3-(4-fluorophenyl)-1H-indazol-5-yl]-1-[2-[4-fluoro-4-(5-pyrimidin-2-yl-1,3-thiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-3-methoxypyrrolidine-3-carboxamide;(3S)-1-[2-[4-fluoro-4-(5-pyrimidin-2-yl-1,3-thiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-N-[3-(2-methyl-4-pyridinyl)-1H-indazol-5-yl]-3-methylsulfanylpyrrolidine-3-carboxamide |
| SMILES | COCCOc1ccc(-c2n[nH]c3ccc(NC(=O)[C@]4(SC)CCN(CC(=O)N5CCC(F)(c6ncc(-c7ncccn7)s6)CC5)C4)cc23)cc1F.CO[C@@]1(C(=O)Nc2ccc3[nH]nc(-c4ccc(F)cc4)c3c2)CCN(CC(=O)N2CCC(F)(c3ncc(-c4ncccn4)s3)CC2)C1.CS[C@@]1(C(=O)Nc2ccc3[nH]nc(-c4ccnc(C)c4)c3c2)CCN(CC(=O)N2CCC(F)(c3ncc(-c4ncccn4)s3)CC2)C1.[2H]C([2H])(C(=O)N1CC=C(c2ccc(-c3ncn(C)n3)cc2)CC1)N1CC[C@@](OC)(C(=O)Nc2ccc3[nH]nc(-c4ccnc(OC(C)C)c4)c3c2)C1 |
| InChI | InChI=1S/C37H41N9O4.C36H38F2N8O4S2.C33H32F2N8O3S.C33H34FN9O2S2/c1-24(2)50-32-19-28(11-15-38-32)34-30-20-29(9-10-31(30)41-42-34)40-36(48)37(49-4)14-18-45(22-37)21-33(47)46-16-12-26(13-17-46)25-5-7-27(8-6-25)35-39-23-44(3)43-35;1-49-16-17-50-28-7-4-23(18-26(28)37)31-25-19-24(5-6-27(25)43-44-31)42-33(48)36(51-2)10-13-45(22-36)21-30(47)46-14-8-35(38,9-15-46)34-41-20-29(52-34)32-39-11-3-12-40-32;1-46-33(30(45)39-23-7-8-25-24(17-23)28(41-40-25)21-3-5-22(34)6-4-21)11-14-42(20-33)19-27(44)43-15-9-32(35,10-16-43)31-38-18-26(47-31)29-36-12-2-13-37-29;1-21-16-22(6-12-35-21)28-24-17-23(4-5-25(24)40-41-28)39-30(45)33(46-2)9-13-42(20-33)19-27(44)43-14-7-32(34,8-15-43)31-38-18-26(47-31)29-36-10-3-11-37-29/h5-12,15,19-20,23-24H,13-14,16-18,21-22H2,1-4H3,(H,40,48)(H,41,42);3-7,11-12,18-20H,8-10,13-17,21-22H2,1-2H3,(H,42,48)(H,43,44);2-8,12-13,17-18H,9-11,14-16,19-20H2,1H3,(H,39,45)(H,40,41);3-6,10-12,16-18H,7-9,13-15,19-20H2,1-2H3,(H,39,45)(H,40,41)/t37-;36-;2*33-/m0000/s1/i21D2;;; |
| InChIKey | AAEFCHGJMMQXCA-XRYJRRPFSA-N |
| XLogP | 19.97 |
| TPSA | 543.97 Ų |
| H-Bond Donors | 8 |
| H-Bond Acceptors | 40 |
| Rotatable Bonds | 38 |
| Heavy Atoms | 196 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2757.25 |
| LogP ≤ 5 | 19.97 |
| H-Bond Donors ≤ 5 | 8 |
| H-Bond Acceptors ≤ 10 | 40 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of (3S)-1-[1,1-dideuterio-2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3-methoxy-N-[3-(2-propan-2-yloxy-4-pyridinyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide;(3S)-N-[3-[3-fluoro-4-(2-methoxyethoxy)phenyl]-1H-indazol-5-yl]-1-[2-[4-fluoro-4-(5-pyrimidin-2-yl-1,3-thiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-3-methylsulfanylpyrrolidine-3-carboxamide;(3S)-N-[3-(4-fluorophenyl)-1H-indazol-5-yl]-1-[2-[4-fluoro-4-(5-pyrimidin-2-yl-1,3-thiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-3-methoxypyrrolidine-3-carboxamide;(3S)-1-[2-[4-fluoro-4-(5-pyrimidin-2-yl-1,3-thiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-N-[3-(2-methyl-4-pyridinyl)-1H-indazol-5-yl]-3-methylsulfanylpyrrolidine-3-carboxamide?
The IUPAC name of (3S)-1-[1,1-dideuterio-2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3-methoxy-N-[3-(2-propan-2-yloxy-4-pyridinyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide;(3S)-N-[3-[3-fluoro-4-(2-methoxyethoxy)phenyl]-1H-indazol-5-yl]-1-[2-[4-fluoro-4-(5-pyrimidin-2-yl-1,3-thiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-3-methylsulfanylpyrrolidine-3-carboxamide;(3S)-N-[3-(4-fluorophenyl)-1H-indazol-5-yl]-1-[2-[4-fluoro-4-(5-pyrimidin-2-yl-1,3-thiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-3-methoxypyrrolidine-3-carboxamide;(3S)-1-[2-[4-fluoro-4-(5-pyrimidin-2-yl-1,3-thiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-N-[3-(2-methyl-4-pyridinyl)-1H-indazol-5-yl]-3-methylsulfanylpyrrolidine-3-carboxamide (CID 157050745) is (3S)-1-[1,1-dideuterio-2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3-methoxy-N-[3-(2-propan-2-yloxy-4-pyridinyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide;(3S)-N-[3-[3-fluoro-4-(2-methoxyethoxy)phenyl]-1H-indazol-5-yl]-1-[2-[4-fluoro-4-(5-pyrimidin-2-yl-1,3-thiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-3-methylsulfanylpyrrolidine-3-carboxamide;(3S)-N-[3-(4-fluorophenyl)-1H-indazol-5-yl]-1-[2-[4-fluoro-4-(5-pyrimidin-2-yl-1,3-thiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-3-methoxypyrrolidine-3-carboxamide;(3S)-1-[2-[4-fluoro-4-(5-pyrimidin-2-yl-1,3-thiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-N-[3-(2-methyl-4-pyridinyl)-1H-indazol-5-yl]-3-methylsulfanylpyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-1-[1,1-dideuterio-2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3-methoxy-N-[3-(2-propan-2-yloxy-4-pyridinyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide;(3S)-N-[3-[3-fluoro-4-(2-methoxyethoxy)phenyl]-1H-indazol-5-yl]-1-[2-[4-fluoro-4-(5-pyrimidin-2-yl-1,3-thiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-3-methylsulfanylpyrrolidine-3-carboxamide;(3S)-N-[3-(4-fluorophenyl)-1H-indazol-5-yl]-1-[2-[4-fluoro-4-(5-pyrimidin-2-yl-1,3-thiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-3-methoxypyrrolidine-3-carboxamide;(3S)-1-[2-[4-fluoro-4-(5-pyrimidin-2-yl-1,3-thiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-N-[3-(2-methyl-4-pyridinyl)-1H-indazol-5-yl]-3-methylsulfanylpyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-1-[1,1-dideuterio-2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3-methoxy-N-[3-(2-propan-2-yloxy-4-pyridinyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide;(3S)-N-[3-[3-fluoro-4-(2-methoxyethoxy)phenyl]-1H-indazol-5-yl]-1-[2-[4-fluoro-4-(5-pyrimidin-2-yl-1,3-thiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-3-methylsulfanylpyrrolidine-3-carboxamide;(3S)-N-[3-(4-fluorophenyl)-1H-indazol-5-yl]-1-[2-[4-fluoro-4-(5-pyrimidin-2-yl-1,3-thiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-3-methoxypyrrolidine-3-carboxamide;(3S)-1-[2-[4-fluoro-4-(5-pyrimidin-2-yl-1,3-thiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-N-[3-(2-methyl-4-pyridinyl)-1H-indazol-5-yl]-3-methylsulfanylpyrrolidine-3-carboxamide is COCCOc1ccc(-c2n[nH]c3ccc(NC(=O)[C@]4(SC)CCN(CC(=O)N5CCC(F)(c6ncc(-c7ncccn7)s6)CC5)C4)cc23)cc1F.CO[C@@]1(C(=O)Nc2ccc3[nH]nc(-c4ccc(F)cc4)c3c2)CCN(CC(=O)N2CCC(F)(c3ncc(-c4ncccn4)s3)CC2)C1.CS[C@@]1(C(=O)Nc2ccc3[nH]nc(-c4ccnc(C)c4)c3c2)CCN(CC(=O)N2CCC(F)(c3ncc(-c4ncccn4)s3)CC2)C1.[2H]C([2H])(C(=O)N1CC=C(c2ccc(-c3ncn(C)n3)cc2)CC1)N1CC[C@@](OC)(C(=O)Nc2ccc3[nH]nc(-c4ccnc(OC(C)C)c4)c3c2)C1.
What is the InChIKey of (3S)-1-[1,1-dideuterio-2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3-methoxy-N-[3-(2-propan-2-yloxy-4-pyridinyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide;(3S)-N-[3-[3-fluoro-4-(2-methoxyethoxy)phenyl]-1H-indazol-5-yl]-1-[2-[4-fluoro-4-(5-pyrimidin-2-yl-1,3-thiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-3-methylsulfanylpyrrolidine-3-carboxamide;(3S)-N-[3-(4-fluorophenyl)-1H-indazol-5-yl]-1-[2-[4-fluoro-4-(5-pyrimidin-2-yl-1,3-thiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-3-methoxypyrrolidine-3-carboxamide;(3S)-1-[2-[4-fluoro-4-(5-pyrimidin-2-yl-1,3-thiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-N-[3-(2-methyl-4-pyridinyl)-1H-indazol-5-yl]-3-methylsulfanylpyrrolidine-3-carboxamide?
The InChIKey is AAEFCHGJMMQXCA-XRYJRRPFSA-N. The full InChI is InChI=1S/C37H41N9O4.C36H38F2N8O4S2.C33H32F2N8O3S.C33H34FN9O2S2/c1-24(2)50-32-19-28(11-15-38-32)34-30-20-29(9-10-31(30)41-42-34)40-36(48)37(49-4)14-18-45(22-37)21-33(47)46-16-12-26(13-17-46)25-5-7-27(8-6-25)35-39-23-44(3)43-35;1-49-16-17-50-28-7-4-23(18-26(28)37)31-25-19-24(5-6-27(25)43-44-31)42-33(48)36(51-2)10-13-45(22-36)21-30(47)46-14-8-35(38,9-15-46)34-41-20-29(52-34)32-39-11-3-12-40-32;1-46-33(30(45)39-23-7-8-25-24(17-23)28(41-40-25)21-3-5-22(34)6-4-21)11-14-42(20-33)19-27(44)43-15-9-32(35,10-16-43)31-38-18-26(47-31)29-36-12-2-13-37-29;1-21-16-22(6-12-35-21)28-24-17-23(4-5-25(24)40-41-28)39-30(45)33(46-2)9-13-42(20-33)19-27(44)43-14-7-32(34,8-15-43)31-38-18-26(47-31)29-36-10-3-11-37-29/h5-12,15,19-20,23-24H,13-14,16-18,21-22H2,1-4H3,(H,40,48)(H,41,42);3-7,11-12,18-20H,8-10,13-17,21-22H2,1-2H3,(H,42,48)(H,43,44);2-8,12-13,17-18H,9-11,14-16,19-20H2,1H3,(H,39,45)(H,40,41);3-6,10-12,16-18H,7-9,13-15,19-20H2,1-2H3,(H,39,45)(H,40,41)/t37-;36-;2*33-/m0000/s1/i21D2;;;.
What are the key properties of (3S)-1-[1,1-dideuterio-2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3-methoxy-N-[3-(2-propan-2-yloxy-4-pyridinyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide;(3S)-N-[3-[3-fluoro-4-(2-methoxyethoxy)phenyl]-1H-indazol-5-yl]-1-[2-[4-fluoro-4-(5-pyrimidin-2-yl-1,3-thiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-3-methylsulfanylpyrrolidine-3-carboxamide;(3S)-N-[3-(4-fluorophenyl)-1H-indazol-5-yl]-1-[2-[4-fluoro-4-(5-pyrimidin-2-yl-1,3-thiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-3-methoxypyrrolidine-3-carboxamide;(3S)-1-[2-[4-fluoro-4-(5-pyrimidin-2-yl-1,3-thiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-N-[3-(2-methyl-4-pyridinyl)-1H-indazol-5-yl]-3-methylsulfanylpyrrolidine-3-carboxamide?
(3S)-1-[1,1-dideuterio-2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3-methoxy-N-[3-(2-propan-2-yloxy-4-pyridinyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide;(3S)-N-[3-[3-fluoro-4-(2-methoxyethoxy)phenyl]-1H-indazol-5-yl]-1-[2-[4-fluoro-4-(5-pyrimidin-2-yl-1,3-thiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-3-methylsulfanylpyrrolidine-3-carboxamide;(3S)-N-[3-(4-fluorophenyl)-1H-indazol-5-yl]-1-[2-[4-fluoro-4-(5-pyrimidin-2-yl-1,3-thiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-3-methoxypyrrolidine-3-carboxamide;(3S)-1-[2-[4-fluoro-4-(5-pyrimidin-2-yl-1,3-thiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-N-[3-(2-methyl-4-pyridinyl)-1H-indazol-5-yl]-3-methylsulfanylpyrrolidine-3-carboxamide has a molecular weight of 2757.25 g/mol, XLogP of 19.97, 38 rotatable bonds, 8 hydrogen bond donors, and 40 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[1,1-dideuterio-2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3-methoxy-N-[3-(2-propan-2-yloxy-4-pyridinyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide;(3S)-N-[3-[3-fluoro-4-(2-methoxyethoxy)phenyl]-1H-indazol-5-yl]-1-[2-[4-fluoro-4-(5-pyrimidin-2-yl-1,3-thiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-3-methylsulfanylpyrrolidine-3-carboxamide;(3S)-N-[3-(4-fluorophenyl)-1H-indazol-5-yl]-1-[2-[4-fluoro-4-(5-pyrimidin-2-yl-1,3-thiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-3-methoxypyrrolidine-3-carboxamide;(3S)-1-[2-[4-fluoro-4-(5-pyrimidin-2-yl-1,3-thiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-N-[3-(2-methyl-4-pyridinyl)-1H-indazol-5-yl]-3-methylsulfanylpyrrolidine-3-carboxamide is sourced from PubChem (CID 157050745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 157050745 — identifiers, structure, computed properties (public domain)
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