(3S)-N-[3-(3,4-difluorophenyl)-1H-indazol-5-yl]-3-methoxy-1-[2-oxo-2-[4-(5-pyridin-2-yl-1,3-thiazol-2-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]pyrrolidine-3-carboxamide;(3S)-1-[2-[4-[4-[5-(ethylamino)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-N-[3-(4-fluorophenyl)-1H-indazol-5-yl]-3-methylsulfanylpyrrolidine-3-carboxamide;(3S)-3-methoxy-N-[3-[4-(2-methoxyethoxy)phenyl]-1H-indazol-5-yl]-1-[2-oxo-2-[4-(5-pyrimidin-2-yl-1,3-thiazol-2-yl)piperidin-1-yl]ethyl]pyrrolidine-3-carboxamide

C106H107F4N23O11S3 — CID 158230301

About (3S)-N-[3-(3,4-difluorophenyl)-1H-indazol-5-yl]-3-methoxy-1-[2-oxo-2-[4-(5-pyridin-2-yl-1,3-thiazol-2-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]pyrrolidine-3-carboxamide;(3S)-1-[2-[4-[4-[5-(ethylamino)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-N-[3-(4-fluorophenyl)-1H-indazol-5-yl]-3-methylsulfanylpyrrolidine-3-carboxamide;(3S)-3-methoxy-N-[3-[4-(2-methoxyethoxy)phenyl]-1H-indazol-5-yl]-1-[2-oxo-2-[4-(5-pyrimidin-2-yl-1,3-thiazol-2-yl)piperidin-1-yl]ethyl]pyrrolidine-3-carboxamide

(3S)-N-[3-(3,4-difluorophenyl)-1H-indazol-5-yl]-3-methoxy-1-[2-oxo-2-[4-(5-pyridin-2-yl-1,3-thiazol-2-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]pyrrolidine-3-carboxamide;(3S)-1-[2-[4-[4-[5-(ethylamino)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-N-[3-(4-fluorophenyl)-1H-indazol-5-yl]-3-methylsulfanylpyrrolidine-3-carboxamide;(3S)-3-methoxy-N-[3-[4-(2-methoxyethoxy)phenyl]-1H-indazol-5-yl]-1-[2-oxo-2-[4-(5-pyrimidin-2-yl-1,3-thiazol-2-yl)piperidin-1-yl]ethyl]pyrrolidine-3-carboxamide (PubChem CID 158230301) has the molecular formula C106H107F4N23O11S3 and a molecular weight of 2051.36 g/mol. Its IUPAC name is (3S)-N-[3-(3,4-difluorophenyl)-1H-indazol-5-yl]-3-methoxy-1-[2-oxo-2-[4-(5-pyridin-2-yl-1,3-thiazol-2-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]pyrrolidine-3-carboxamide;(3S)-1-[2-[4-[4-[5-(ethylamino)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-N-[3-(4-fluorophenyl)-1H-indazol-5-yl]-3-methylsulfanylpyrrolidine-3-carboxamide;(3S)-3-methoxy-N-[3-[4-(2-methoxyethoxy)phenyl]-1H-indazol-5-yl]-1-[2-oxo-2-[4-(5-pyrimidin-2-yl-1,3-thiazol-2-yl)piperidin-1-yl]ethyl]pyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-N-[3-(3,4-difluorophenyl)-1H-indazol-5-yl]-3-methoxy-1-[2-oxo-2-[4-(5-pyridin-2-yl-1,3-thiazol-2-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]pyrrolidine-3-carboxamide;(3S)-1-[2-[4-[4-[5-(ethylamino)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-N-[3-(4-fluorophenyl)-1H-indazol-5-yl]-3-methylsulfanylpyrrolidine-3-carboxamide;(3S)-3-methoxy-N-[3-[4-(2-methoxyethoxy)phenyl]-1H-indazol-5-yl]-1-[2-oxo-2-[4-(5-pyrimidin-2-yl-1,3-thiazol-2-yl)piperidin-1-yl]ethyl]pyrrolidine-3-carboxamide
• PubChem CID: 158230301
• Molecular Formula: C106H107F4N23O11S3
• Molecular Weight: 2051.36 g/mol
• Exact Mass: 2049.76
• IUPAC Name: (3S)-N-[3-(3,4-difluorophenyl)-1H-indazol-5-yl]-3-methoxy-1-[2-oxo-2-[4-(5-pyridin-2-yl-1,3-thiazol-2-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]pyrrolidine-3-carboxamide;(3S)-1-[2-[4-[4-[5-(ethylamino)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-N-[3-(4-fluorophenyl)-1H-indazol-5-yl]-3-methylsulfanylpyrrolidine-3-carboxamide;(3S)-3-methoxy-N-[3-[4-(2-methoxyethoxy)phenyl]-1H-indazol-5-yl]-1-[2-oxo-2-[4-(5-pyrimidin-2-yl-1,3-thiazol-2-yl)piperidin-1-yl]ethyl]pyrrolidine-3-carboxamide
• SMILES: CCNc1nnc(-c2ccc(C3=CCN(C(=O)CN4CC[C@@](SC)(C(=O)Nc5ccc6[nH]nc(-c7ccc(F)cc7)c6c5)C4)CC3)c(F)c2)o1.COCCOc1ccc(-c2n[nH]c3ccc(NC(=O)[C@]4(OC)CCN(CC(=O)N5CCC(c6ncc(-c7ncccn7)s6)CC5)C4)cc23)cc1.CO[C@@]1(C(=O)Nc2ccc3[nH]nc(-c4ccc(F)c(F)c4)c3c2)CCN(CC(=O)N2CC=C(c3ncc(-c4ccccn4)s3)CC2)C1
• InChI: InChI=1S/C36H36F2N8O3S.C36H40N8O5S.C34H31F2N7O3S/c1-3-39-35-44-43-33(49-35)24-6-10-27(29(38)18-24)22-12-15-46(16-13-22)31(47)20-45-17-14-36(21-45,50-2)34(48)40-26-9-11-30-28(19-26)32(42-41-30)23-4-7-25(37)8-5-23;1-47-18-19-49-27-7-4-24(5-8-27)32-28-20-26(6-9-29(28)41-42-32)40-35(46)36(48-2)12-17-43(23-36)22-31(45)44-15-10-25(11-16-44)34-39-21-30(50-34)33-37-13-3-14-38-33;1-46-34(33(45)39-23-6-8-27-24(17-23)31(41-40-27)22-5-7-25(35)26(36)16-22)11-15-42(20-34)19-30(44)43-13-9-21(10-14-43)32-38-18-29(47-32)28-4-2-3-12-37-28/h4-12,18-19H,3,13-17,20-21H2,1-2H3,(H,39,44)(H,40,48)(H,41,42);3-9,13-14,20-21,25H,10-12,15-19,22-23H2,1-2H3,(H,40,46)(H,41,42);2-9,12,16-18H,10-11,13-15,19-20H2,1H3,(H,39,45)(H,40,41)/t2*36-;34-/m000/s1
• InChIKey: GEHJGGXPXHMAFO-MONKHHDQSA-N
• XLogP: 16.03
• TPSA: 396.31 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 28
• Rotatable Bonds: 30
• Heavy Atoms: 147
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2051.36
LogP ≤ 5	16.03
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[3-(3,4-difluorophenyl)-1H-indazol-5-yl]-3-methoxy-1-[2-oxo-2-[4-(5-pyridin-2-yl-1,3-thiazol-2-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]pyrrolidine-3-carboxamide;(3S)-1-[2-[4-[4-[5-(ethylamino)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-N-[3-(4-fluorophenyl)-1H-indazol-5-yl]-3-methylsulfanylpyrrolidine-3-carboxamide;(3S)-3-methoxy-N-[3-[4-(2-methoxyethoxy)phenyl]-1H-indazol-5-yl]-1-[2-oxo-2-[4-(5-pyrimidin-2-yl-1,3-thiazol-2-yl)piperidin-1-yl]ethyl]pyrrolidine-3-carboxamide?

The IUPAC name of (3S)-N-[3-(3,4-difluorophenyl)-1H-indazol-5-yl]-3-methoxy-1-[2-oxo-2-[4-(5-pyridin-2-yl-1,3-thiazol-2-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]pyrrolidine-3-carboxamide;(3S)-1-[2-[4-[4-[5-(ethylamino)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-N-[3-(4-fluorophenyl)-1H-indazol-5-yl]-3-methylsulfanylpyrrolidine-3-carboxamide;(3S)-3-methoxy-N-[3-[4-(2-methoxyethoxy)phenyl]-1H-indazol-5-yl]-1-[2-oxo-2-[4-(5-pyrimidin-2-yl-1,3-thiazol-2-yl)piperidin-1-yl]ethyl]pyrrolidine-3-carboxamide (CID 158230301) is (3S)-N-[3-(3,4-difluorophenyl)-1H-indazol-5-yl]-3-methoxy-1-[2-oxo-2-[4-(5-pyridin-2-yl-1,3-thiazol-2-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]pyrrolidine-3-carboxamide;(3S)-1-[2-[4-[4-[5-(ethylamino)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-N-[3-(4-fluorophenyl)-1H-indazol-5-yl]-3-methylsulfanylpyrrolidine-3-carboxamide;(3S)-3-methoxy-N-[3-[4-(2-methoxyethoxy)phenyl]-1H-indazol-5-yl]-1-[2-oxo-2-[4-(5-pyrimidin-2-yl-1,3-thiazol-2-yl)piperidin-1-yl]ethyl]pyrrolidine-3-carboxamide.

What is the SMILES notation for (3S)-N-[3-(3,4-difluorophenyl)-1H-indazol-5-yl]-3-methoxy-1-[2-oxo-2-[4-(5-pyridin-2-yl-1,3-thiazol-2-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]pyrrolidine-3-carboxamide;(3S)-1-[2-[4-[4-[5-(ethylamino)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-N-[3-(4-fluorophenyl)-1H-indazol-5-yl]-3-methylsulfanylpyrrolidine-3-carboxamide;(3S)-3-methoxy-N-[3-[4-(2-methoxyethoxy)phenyl]-1H-indazol-5-yl]-1-[2-oxo-2-[4-(5-pyrimidin-2-yl-1,3-thiazol-2-yl)piperidin-1-yl]ethyl]pyrrolidine-3-carboxamide?

The canonical SMILES for (3S)-N-[3-(3,4-difluorophenyl)-1H-indazol-5-yl]-3-methoxy-1-[2-oxo-2-[4-(5-pyridin-2-yl-1,3-thiazol-2-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]pyrrolidine-3-carboxamide;(3S)-1-[2-[4-[4-[5-(ethylamino)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-N-[3-(4-fluorophenyl)-1H-indazol-5-yl]-3-methylsulfanylpyrrolidine-3-carboxamide;(3S)-3-methoxy-N-[3-[4-(2-methoxyethoxy)phenyl]-1H-indazol-5-yl]-1-[2-oxo-2-[4-(5-pyrimidin-2-yl-1,3-thiazol-2-yl)piperidin-1-yl]ethyl]pyrrolidine-3-carboxamide is CCNc1nnc(-c2ccc(C3=CCN(C(=O)CN4CC[C@@](SC)(C(=O)Nc5ccc6[nH]nc(-c7ccc(F)cc7)c6c5)C4)CC3)c(F)c2)o1.COCCOc1ccc(-c2n[nH]c3ccc(NC(=O)[C@]4(OC)CCN(CC(=O)N5CCC(c6ncc(-c7ncccn7)s6)CC5)C4)cc23)cc1.CO[C@@]1(C(=O)Nc2ccc3[nH]nc(-c4ccc(F)c(F)c4)c3c2)CCN(CC(=O)N2CC=C(c3ncc(-c4ccccn4)s3)CC2)C1.

What is the InChIKey of (3S)-N-[3-(3,4-difluorophenyl)-1H-indazol-5-yl]-3-methoxy-1-[2-oxo-2-[4-(5-pyridin-2-yl-1,3-thiazol-2-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]pyrrolidine-3-carboxamide;(3S)-1-[2-[4-[4-[5-(ethylamino)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-N-[3-(4-fluorophenyl)-1H-indazol-5-yl]-3-methylsulfanylpyrrolidine-3-carboxamide;(3S)-3-methoxy-N-[3-[4-(2-methoxyethoxy)phenyl]-1H-indazol-5-yl]-1-[2-oxo-2-[4-(5-pyrimidin-2-yl-1,3-thiazol-2-yl)piperidin-1-yl]ethyl]pyrrolidine-3-carboxamide?

The InChIKey is GEHJGGXPXHMAFO-MONKHHDQSA-N. The full InChI is InChI=1S/C36H36F2N8O3S.C36H40N8O5S.C34H31F2N7O3S/c1-3-39-35-44-43-33(49-35)24-6-10-27(29(38)18-24)22-12-15-46(16-13-22)31(47)20-45-17-14-36(21-45,50-2)34(48)40-26-9-11-30-28(19-26)32(42-41-30)23-4-7-25(37)8-5-23;1-47-18-19-49-27-7-4-24(5-8-27)32-28-20-26(6-9-29(28)41-42-32)40-35(46)36(48-2)12-17-43(23-36)22-31(45)44-15-10-25(11-16-44)34-39-21-30(50-34)33-37-13-3-14-38-33;1-46-34(33(45)39-23-6-8-27-24(17-23)31(41-40-27)22-5-7-25(35)26(36)16-22)11-15-42(20-34)19-30(44)43-13-9-21(10-14-43)32-38-18-29(47-32)28-4-2-3-12-37-28/h4-12,18-19H,3,13-17,20-21H2,1-2H3,(H,39,44)(H,40,48)(H,41,42);3-9,13-14,20-21,25H,10-12,15-19,22-23H2,1-2H3,(H,40,46)(H,41,42);2-9,12,16-18H,10-11,13-15,19-20H2,1H3,(H,39,45)(H,40,41)/t2*36-;34-/m000/s1.

What are the key properties of (3S)-N-[3-(3,4-difluorophenyl)-1H-indazol-5-yl]-3-methoxy-1-[2-oxo-2-[4-(5-pyridin-2-yl-1,3-thiazol-2-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]pyrrolidine-3-carboxamide;(3S)-1-[2-[4-[4-[5-(ethylamino)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-N-[3-(4-fluorophenyl)-1H-indazol-5-yl]-3-methylsulfanylpyrrolidine-3-carboxamide;(3S)-3-methoxy-N-[3-[4-(2-methoxyethoxy)phenyl]-1H-indazol-5-yl]-1-[2-oxo-2-[4-(5-pyrimidin-2-yl-1,3-thiazol-2-yl)piperidin-1-yl]ethyl]pyrrolidine-3-carboxamide?

(3S)-N-[3-(3,4-difluorophenyl)-1H-indazol-5-yl]-3-methoxy-1-[2-oxo-2-[4-(5-pyridin-2-yl-1,3-thiazol-2-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]pyrrolidine-3-carboxamide;(3S)-1-[2-[4-[4-[5-(ethylamino)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-N-[3-(4-fluorophenyl)-1H-indazol-5-yl]-3-methylsulfanylpyrrolidine-3-carboxamide;(3S)-3-methoxy-N-[3-[4-(2-methoxyethoxy)phenyl]-1H-indazol-5-yl]-1-[2-oxo-2-[4-(5-pyrimidin-2-yl-1,3-thiazol-2-yl)piperidin-1-yl]ethyl]pyrrolidine-3-carboxamide has a molecular weight of 2051.36 g/mol, XLogP of 16.03, 30 rotatable bonds, 7 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-[3-(3,4-difluorophenyl)-1H-indazol-5-yl]-3-methoxy-1-[2-oxo-2-[4-(5-pyridin-2-yl-1,3-thiazol-2-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]pyrrolidine-3-carboxamide;(3S)-1-[2-[4-[4-[5-(ethylamino)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-N-[3-(4-fluorophenyl)-1H-indazol-5-yl]-3-methylsulfanylpyrrolidine-3-carboxamide;(3S)-3-methoxy-N-[3-[4-(2-methoxyethoxy)phenyl]-1H-indazol-5-yl]-1-[2-oxo-2-[4-(5-pyrimidin-2-yl-1,3-thiazol-2-yl)piperidin-1-yl]ethyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 158230301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).