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

C110H123F3N24O12S — CID 161095351

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

(3S)-N-[3-(4,4-difluoropiperidin-1-yl)-1H-indazol-5-yl]-3-methoxy-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]pyrrolidine-3-carboxamide;(3S)-1-[2-[4-[4-[5-(ethylamino)-1,3,4-oxadiazol-2-yl]phenyl]piperidin-1-yl]-2-oxoethyl]-N-[3-(4-fluorophenyl)-1H-indazol-5-yl]-3-methylsulfanylpyrrolidine-3-carboxamide;(3S)-1-[2-[4-[4-[5-(ethylamino)-1,3,4-oxadiazol-2-yl]phenyl]piperidin-1-yl]-2-oxoethyl]-3-methoxy-N-[3-[4-(2-methoxyethoxy)phenyl]-1H-indazol-5-yl]pyrrolidine-3-carboxamide (PubChem CID 161095351) has the molecular formula C110H123F3N24O12S and a molecular weight of 2062.41 g/mol. Its IUPAC name is (3S)-N-[3-(4,4-difluoropiperidin-1-yl)-1H-indazol-5-yl]-3-methoxy-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]pyrrolidine-3-carboxamide;(3S)-1-[2-[4-[4-[5-(ethylamino)-1,3,4-oxadiazol-2-yl]phenyl]piperidin-1-yl]-2-oxoethyl]-N-[3-(4-fluorophenyl)-1H-indazol-5-yl]-3-methylsulfanylpyrrolidine-3-carboxamide;(3S)-1-[2-[4-[4-[5-(ethylamino)-1,3,4-oxadiazol-2-yl]phenyl]piperidin-1-yl]-2-oxoethyl]-3-methoxy-N-[3-[4-(2-methoxyethoxy)phenyl]-1H-indazol-5-yl]pyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-N-[3-(4,4-difluoropiperidin-1-yl)-1H-indazol-5-yl]-3-methoxy-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]pyrrolidine-3-carboxamide;(3S)-1-[2-[4-[4-[5-(ethylamino)-1,3,4-oxadiazol-2-yl]phenyl]piperidin-1-yl]-2-oxoethyl]-N-[3-(4-fluorophenyl)-1H-indazol-5-yl]-3-methylsulfanylpyrrolidine-3-carboxamide;(3S)-1-[2-[4-[4-[5-(ethylamino)-1,3,4-oxadiazol-2-yl]phenyl]piperidin-1-yl]-2-oxoethyl]-3-methoxy-N-[3-[4-(2-methoxyethoxy)phenyl]-1H-indazol-5-yl]pyrrolidine-3-carboxamide
• PubChem CID: 161095351
• Molecular Formula: C110H123F3N24O12S
• Molecular Weight: 2062.41 g/mol
• Exact Mass: 2060.94
• IUPAC Name: (3S)-N-[3-(4,4-difluoropiperidin-1-yl)-1H-indazol-5-yl]-3-methoxy-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]pyrrolidine-3-carboxamide;(3S)-1-[2-[4-[4-[5-(ethylamino)-1,3,4-oxadiazol-2-yl]phenyl]piperidin-1-yl]-2-oxoethyl]-N-[3-(4-fluorophenyl)-1H-indazol-5-yl]-3-methylsulfanylpyrrolidine-3-carboxamide;(3S)-1-[2-[4-[4-[5-(ethylamino)-1,3,4-oxadiazol-2-yl]phenyl]piperidin-1-yl]-2-oxoethyl]-3-methoxy-N-[3-[4-(2-methoxyethoxy)phenyl]-1H-indazol-5-yl]pyrrolidine-3-carboxamide
• SMILES: CCNc1nnc(-c2ccc(C3CCN(C(=O)CN4CC[C@@](OC)(C(=O)Nc5ccc6[nH]nc(-c7ccc(OCCOC)cc7)c6c5)C4)CC3)cc2)o1.CCNc1nnc(-c2ccc(C3CCN(C(=O)CN4CC[C@@](SC)(C(=O)Nc5ccc6[nH]nc(-c7ccc(F)cc7)c6c5)C4)CC3)cc2)o1.CO[C@@]1(C(=O)Nc2ccc3[nH]nc(N4CCC(F)(F)CC4)c3c2)CCN(CC(=O)N2CC=C(c3ccc(-c4ncccn4)cc3)CC2)C1
• InChI: InChI=1S/C39H46N8O6.C36H39FN8O3S.C35H38F2N8O3/c1-4-40-38-45-44-36(53-38)29-7-5-26(6-8-29)27-15-18-47(19-16-27)34(48)24-46-20-17-39(25-46,51-3)37(49)41-30-11-14-33-32(23-30)35(43-42-33)28-9-12-31(13-10-28)52-22-21-50-2;1-3-38-35-43-42-33(48-35)26-6-4-23(5-7-26)24-14-17-45(18-15-24)31(46)21-44-19-16-36(22-44,49-2)34(47)39-28-12-13-30-29(20-28)32(41-40-30)25-8-10-27(37)11-9-25;1-48-34(33(47)40-27-7-8-29-28(21-27)32(42-41-29)45-19-12-35(36,37)13-20-45)11-18-43(23-34)22-30(46)44-16-9-25(10-17-44)24-3-5-26(6-4-24)31-38-14-2-15-39-31/h5-14,23,27H,4,15-22,24-25H2,1-3H3,(H,40,45)(H,41,49)(H,42,43);4-13,20,24H,3,14-19,21-22H2,1-2H3,(H,38,43)(H,39,47)(H,40,41);2-9,14-15,21H,10-13,16-20,22-23H2,1H3,(H,40,47)(H,41,42)/t39-;36-;34-/m000/s1
• InChIKey: UHSJOWVSWPAOEQ-LFEYVEAVSA-N
• XLogP: 15.78
• TPSA: 411.83 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 28
• Rotatable Bonds: 32
• Heavy Atoms: 150
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2062.41
LogP ≤ 5	15.78
H-Bond Donors ≤ 5	8
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-(4,4-difluoropiperidin-1-yl)-1H-indazol-5-yl]-3-methoxy-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]pyrrolidine-3-carboxamide;(3S)-1-[2-[4-[4-[5-(ethylamino)-1,3,4-oxadiazol-2-yl]phenyl]piperidin-1-yl]-2-oxoethyl]-N-[3-(4-fluorophenyl)-1H-indazol-5-yl]-3-methylsulfanylpyrrolidine-3-carboxamide;(3S)-1-[2-[4-[4-[5-(ethylamino)-1,3,4-oxadiazol-2-yl]phenyl]piperidin-1-yl]-2-oxoethyl]-3-methoxy-N-[3-[4-(2-methoxyethoxy)phenyl]-1H-indazol-5-yl]pyrrolidine-3-carboxamide?

The IUPAC name of (3S)-N-[3-(4,4-difluoropiperidin-1-yl)-1H-indazol-5-yl]-3-methoxy-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]pyrrolidine-3-carboxamide;(3S)-1-[2-[4-[4-[5-(ethylamino)-1,3,4-oxadiazol-2-yl]phenyl]piperidin-1-yl]-2-oxoethyl]-N-[3-(4-fluorophenyl)-1H-indazol-5-yl]-3-methylsulfanylpyrrolidine-3-carboxamide;(3S)-1-[2-[4-[4-[5-(ethylamino)-1,3,4-oxadiazol-2-yl]phenyl]piperidin-1-yl]-2-oxoethyl]-3-methoxy-N-[3-[4-(2-methoxyethoxy)phenyl]-1H-indazol-5-yl]pyrrolidine-3-carboxamide (CID 161095351) is (3S)-N-[3-(4,4-difluoropiperidin-1-yl)-1H-indazol-5-yl]-3-methoxy-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]pyrrolidine-3-carboxamide;(3S)-1-[2-[4-[4-[5-(ethylamino)-1,3,4-oxadiazol-2-yl]phenyl]piperidin-1-yl]-2-oxoethyl]-N-[3-(4-fluorophenyl)-1H-indazol-5-yl]-3-methylsulfanylpyrrolidine-3-carboxamide;(3S)-1-[2-[4-[4-[5-(ethylamino)-1,3,4-oxadiazol-2-yl]phenyl]piperidin-1-yl]-2-oxoethyl]-3-methoxy-N-[3-[4-(2-methoxyethoxy)phenyl]-1H-indazol-5-yl]pyrrolidine-3-carboxamide.

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

The canonical SMILES for (3S)-N-[3-(4,4-difluoropiperidin-1-yl)-1H-indazol-5-yl]-3-methoxy-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]pyrrolidine-3-carboxamide;(3S)-1-[2-[4-[4-[5-(ethylamino)-1,3,4-oxadiazol-2-yl]phenyl]piperidin-1-yl]-2-oxoethyl]-N-[3-(4-fluorophenyl)-1H-indazol-5-yl]-3-methylsulfanylpyrrolidine-3-carboxamide;(3S)-1-[2-[4-[4-[5-(ethylamino)-1,3,4-oxadiazol-2-yl]phenyl]piperidin-1-yl]-2-oxoethyl]-3-methoxy-N-[3-[4-(2-methoxyethoxy)phenyl]-1H-indazol-5-yl]pyrrolidine-3-carboxamide is CCNc1nnc(-c2ccc(C3CCN(C(=O)CN4CC[C@@](OC)(C(=O)Nc5ccc6[nH]nc(-c7ccc(OCCOC)cc7)c6c5)C4)CC3)cc2)o1.CCNc1nnc(-c2ccc(C3CCN(C(=O)CN4CC[C@@](SC)(C(=O)Nc5ccc6[nH]nc(-c7ccc(F)cc7)c6c5)C4)CC3)cc2)o1.CO[C@@]1(C(=O)Nc2ccc3[nH]nc(N4CCC(F)(F)CC4)c3c2)CCN(CC(=O)N2CC=C(c3ccc(-c4ncccn4)cc3)CC2)C1.

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

The InChIKey is UHSJOWVSWPAOEQ-LFEYVEAVSA-N. The full InChI is InChI=1S/C39H46N8O6.C36H39FN8O3S.C35H38F2N8O3/c1-4-40-38-45-44-36(53-38)29-7-5-26(6-8-29)27-15-18-47(19-16-27)34(48)24-46-20-17-39(25-46,51-3)37(49)41-30-11-14-33-32(23-30)35(43-42-33)28-9-12-31(13-10-28)52-22-21-50-2;1-3-38-35-43-42-33(48-35)26-6-4-23(5-7-26)24-14-17-45(18-15-24)31(46)21-44-19-16-36(22-44,49-2)34(47)39-28-12-13-30-29(20-28)32(41-40-30)25-8-10-27(37)11-9-25;1-48-34(33(47)40-27-7-8-29-28(21-27)32(42-41-29)45-19-12-35(36,37)13-20-45)11-18-43(23-34)22-30(46)44-16-9-25(10-17-44)24-3-5-26(6-4-24)31-38-14-2-15-39-31/h5-14,23,27H,4,15-22,24-25H2,1-3H3,(H,40,45)(H,41,49)(H,42,43);4-13,20,24H,3,14-19,21-22H2,1-2H3,(H,38,43)(H,39,47)(H,40,41);2-9,14-15,21H,10-13,16-20,22-23H2,1H3,(H,40,47)(H,41,42)/t39-;36-;34-/m000/s1.

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

(3S)-N-[3-(4,4-difluoropiperidin-1-yl)-1H-indazol-5-yl]-3-methoxy-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]pyrrolidine-3-carboxamide;(3S)-1-[2-[4-[4-[5-(ethylamino)-1,3,4-oxadiazol-2-yl]phenyl]piperidin-1-yl]-2-oxoethyl]-N-[3-(4-fluorophenyl)-1H-indazol-5-yl]-3-methylsulfanylpyrrolidine-3-carboxamide;(3S)-1-[2-[4-[4-[5-(ethylamino)-1,3,4-oxadiazol-2-yl]phenyl]piperidin-1-yl]-2-oxoethyl]-3-methoxy-N-[3-[4-(2-methoxyethoxy)phenyl]-1H-indazol-5-yl]pyrrolidine-3-carboxamide has a molecular weight of 2062.41 g/mol, XLogP of 15.78, 32 rotatable bonds, 8 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-[3-(4,4-difluoropiperidin-1-yl)-1H-indazol-5-yl]-3-methoxy-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]pyrrolidine-3-carboxamide;(3S)-1-[2-[4-[4-[5-(ethylamino)-1,3,4-oxadiazol-2-yl]phenyl]piperidin-1-yl]-2-oxoethyl]-N-[3-(4-fluorophenyl)-1H-indazol-5-yl]-3-methylsulfanylpyrrolidine-3-carboxamide;(3S)-1-[2-[4-[4-[5-(ethylamino)-1,3,4-oxadiazol-2-yl]phenyl]piperidin-1-yl]-2-oxoethyl]-3-methoxy-N-[3-[4-(2-methoxyethoxy)phenyl]-1H-indazol-5-yl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 161095351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).