(3S)-N-[3-(3,4-difluorophenyl)-1H-indazol-5-yl]-1-[2-[4-(2-fluoro-4-pyrimidin-2-ylphenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3-methoxypyrrolidine-3-carboxamide;(3S)-N-[3-[4-fluoro-3-(hydroxymethyl)phenyl]-1H-indazol-5-yl]-1-[2-[4-(2-fluoro-4-pyrimidin-2-ylphenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3-methoxypyrrolidine-3-carboxamide;(3S)-N-[3-[4-fluoro-3-(2-methoxyethoxy)phenyl]-1H-indazol-5-yl]-3-methoxy-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperidin-1-yl]ethyl]pyrrolidine-3-carboxamide

C112H109F6N21O12 — CID 162158589

About (3S)-N-[3-(3,4-difluorophenyl)-1H-indazol-5-yl]-1-[2-[4-(2-fluoro-4-pyrimidin-2-ylphenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3-methoxypyrrolidine-3-carboxamide;(3S)-N-[3-[4-fluoro-3-(hydroxymethyl)phenyl]-1H-indazol-5-yl]-1-[2-[4-(2-fluoro-4-pyrimidin-2-ylphenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3-methoxypyrrolidine-3-carboxamide;(3S)-N-[3-[4-fluoro-3-(2-methoxyethoxy)phenyl]-1H-indazol-5-yl]-3-methoxy-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperidin-1-yl]ethyl]pyrrolidine-3-carboxamide

(3S)-N-[3-(3,4-difluorophenyl)-1H-indazol-5-yl]-1-[2-[4-(2-fluoro-4-pyrimidin-2-ylphenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3-methoxypyrrolidine-3-carboxamide;(3S)-N-[3-[4-fluoro-3-(hydroxymethyl)phenyl]-1H-indazol-5-yl]-1-[2-[4-(2-fluoro-4-pyrimidin-2-ylphenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3-methoxypyrrolidine-3-carboxamide;(3S)-N-[3-[4-fluoro-3-(2-methoxyethoxy)phenyl]-1H-indazol-5-yl]-3-methoxy-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperidin-1-yl]ethyl]pyrrolidine-3-carboxamide (PubChem CID 162158589) has the molecular formula C112H109F6N21O12 and a molecular weight of 2055.23 g/mol. Its IUPAC name is (3S)-N-[3-(3,4-difluorophenyl)-1H-indazol-5-yl]-1-[2-[4-(2-fluoro-4-pyrimidin-2-ylphenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3-methoxypyrrolidine-3-carboxamide;(3S)-N-[3-[4-fluoro-3-(hydroxymethyl)phenyl]-1H-indazol-5-yl]-1-[2-[4-(2-fluoro-4-pyrimidin-2-ylphenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3-methoxypyrrolidine-3-carboxamide;(3S)-N-[3-[4-fluoro-3-(2-methoxyethoxy)phenyl]-1H-indazol-5-yl]-3-methoxy-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperidin-1-yl]ethyl]pyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-N-[3-(3,4-difluorophenyl)-1H-indazol-5-yl]-1-[2-[4-(2-fluoro-4-pyrimidin-2-ylphenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3-methoxypyrrolidine-3-carboxamide;(3S)-N-[3-[4-fluoro-3-(hydroxymethyl)phenyl]-1H-indazol-5-yl]-1-[2-[4-(2-fluoro-4-pyrimidin-2-ylphenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3-methoxypyrrolidine-3-carboxamide;(3S)-N-[3-[4-fluoro-3-(2-methoxyethoxy)phenyl]-1H-indazol-5-yl]-3-methoxy-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperidin-1-yl]ethyl]pyrrolidine-3-carboxamide
• PubChem CID: 162158589
• Molecular Formula: C112H109F6N21O12
• Molecular Weight: 2055.23 g/mol
• Exact Mass: 2053.85
• IUPAC Name: (3S)-N-[3-(3,4-difluorophenyl)-1H-indazol-5-yl]-1-[2-[4-(2-fluoro-4-pyrimidin-2-ylphenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3-methoxypyrrolidine-3-carboxamide;(3S)-N-[3-[4-fluoro-3-(hydroxymethyl)phenyl]-1H-indazol-5-yl]-1-[2-[4-(2-fluoro-4-pyrimidin-2-ylphenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3-methoxypyrrolidine-3-carboxamide;(3S)-N-[3-[4-fluoro-3-(2-methoxyethoxy)phenyl]-1H-indazol-5-yl]-3-methoxy-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperidin-1-yl]ethyl]pyrrolidine-3-carboxamide
• SMILES: COCCOc1cc(-c2n[nH]c3ccc(NC(=O)[C@]4(OC)CCN(CC(=O)N5CCC(c6ccc(-c7ncccn7)cc6)CC5)C4)cc23)ccc1F.CO[C@@]1(C(=O)Nc2ccc3[nH]nc(-c4ccc(F)c(CO)c4)c3c2)CCN(CC(=O)N2CC=C(c3ccc(-c4ncccn4)cc3F)CC2)C1.CO[C@@]1(C(=O)Nc2ccc3[nH]nc(-c4ccc(F)c(F)c4)c3c2)CCN(CC(=O)N2CC=C(c3ccc(-c4ncccn4)cc3F)CC2)C1
• InChI: InChI=1S/C39H42FN7O5.C37H35F2N7O4.C36H32F3N7O3/c1-50-20-21-52-34-22-29(8-10-32(34)40)36-31-23-30(9-11-33(31)44-45-36)43-38(49)39(51-2)14-19-46(25-39)24-35(48)47-17-12-27(13-18-47)26-4-6-28(7-5-26)37-41-15-3-16-42-37;1-50-37(36(49)42-27-5-8-32-29(19-27)34(44-43-32)24-4-7-30(38)26(17-24)21-47)11-16-45(22-37)20-33(48)46-14-9-23(10-15-46)28-6-3-25(18-31(28)39)35-40-12-2-13-41-35;1-49-36(35(48)42-25-5-8-31-27(19-25)33(44-43-31)23-4-7-28(37)30(39)17-23)11-16-45(21-36)20-32(47)46-14-9-22(10-15-46)26-6-3-24(18-29(26)38)34-40-12-2-13-41-34/h3-11,15-16,22-23,27H,12-14,17-21,24-25H2,1-2H3,(H,43,49)(H,44,45);2-9,12-13,17-19,47H,10-11,14-16,20-22H2,1H3,(H,42,49)(H,43,44);2-9,12-13,17-19H,10-11,14-16,20-21H2,1H3,(H,42,48)(H,43,44)/t39-;37-;36-/m000/s1
• InChIKey: ZMDVMZHBISSOKA-ZNOBWFDFSA-N
• XLogP: 15.54
• TPSA: 387.71 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 24
• Rotatable Bonds: 29
• Heavy Atoms: 151
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2055.23
LogP ≤ 5	15.54
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	24

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]-1-[2-[4-(2-fluoro-4-pyrimidin-2-ylphenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3-methoxypyrrolidine-3-carboxamide;(3S)-N-[3-[4-fluoro-3-(hydroxymethyl)phenyl]-1H-indazol-5-yl]-1-[2-[4-(2-fluoro-4-pyrimidin-2-ylphenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3-methoxypyrrolidine-3-carboxamide;(3S)-N-[3-[4-fluoro-3-(2-methoxyethoxy)phenyl]-1H-indazol-5-yl]-3-methoxy-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperidin-1-yl]ethyl]pyrrolidine-3-carboxamide?

The IUPAC name of (3S)-N-[3-(3,4-difluorophenyl)-1H-indazol-5-yl]-1-[2-[4-(2-fluoro-4-pyrimidin-2-ylphenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3-methoxypyrrolidine-3-carboxamide;(3S)-N-[3-[4-fluoro-3-(hydroxymethyl)phenyl]-1H-indazol-5-yl]-1-[2-[4-(2-fluoro-4-pyrimidin-2-ylphenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3-methoxypyrrolidine-3-carboxamide;(3S)-N-[3-[4-fluoro-3-(2-methoxyethoxy)phenyl]-1H-indazol-5-yl]-3-methoxy-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperidin-1-yl]ethyl]pyrrolidine-3-carboxamide (CID 162158589) is (3S)-N-[3-(3,4-difluorophenyl)-1H-indazol-5-yl]-1-[2-[4-(2-fluoro-4-pyrimidin-2-ylphenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3-methoxypyrrolidine-3-carboxamide;(3S)-N-[3-[4-fluoro-3-(hydroxymethyl)phenyl]-1H-indazol-5-yl]-1-[2-[4-(2-fluoro-4-pyrimidin-2-ylphenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3-methoxypyrrolidine-3-carboxamide;(3S)-N-[3-[4-fluoro-3-(2-methoxyethoxy)phenyl]-1H-indazol-5-yl]-3-methoxy-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperidin-1-yl]ethyl]pyrrolidine-3-carboxamide.

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

The canonical SMILES for (3S)-N-[3-(3,4-difluorophenyl)-1H-indazol-5-yl]-1-[2-[4-(2-fluoro-4-pyrimidin-2-ylphenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3-methoxypyrrolidine-3-carboxamide;(3S)-N-[3-[4-fluoro-3-(hydroxymethyl)phenyl]-1H-indazol-5-yl]-1-[2-[4-(2-fluoro-4-pyrimidin-2-ylphenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3-methoxypyrrolidine-3-carboxamide;(3S)-N-[3-[4-fluoro-3-(2-methoxyethoxy)phenyl]-1H-indazol-5-yl]-3-methoxy-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperidin-1-yl]ethyl]pyrrolidine-3-carboxamide is COCCOc1cc(-c2n[nH]c3ccc(NC(=O)[C@]4(OC)CCN(CC(=O)N5CCC(c6ccc(-c7ncccn7)cc6)CC5)C4)cc23)ccc1F.CO[C@@]1(C(=O)Nc2ccc3[nH]nc(-c4ccc(F)c(CO)c4)c3c2)CCN(CC(=O)N2CC=C(c3ccc(-c4ncccn4)cc3F)CC2)C1.CO[C@@]1(C(=O)Nc2ccc3[nH]nc(-c4ccc(F)c(F)c4)c3c2)CCN(CC(=O)N2CC=C(c3ccc(-c4ncccn4)cc3F)CC2)C1.

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

The InChIKey is ZMDVMZHBISSOKA-ZNOBWFDFSA-N. The full InChI is InChI=1S/C39H42FN7O5.C37H35F2N7O4.C36H32F3N7O3/c1-50-20-21-52-34-22-29(8-10-32(34)40)36-31-23-30(9-11-33(31)44-45-36)43-38(49)39(51-2)14-19-46(25-39)24-35(48)47-17-12-27(13-18-47)26-4-6-28(7-5-26)37-41-15-3-16-42-37;1-50-37(36(49)42-27-5-8-32-29(19-27)34(44-43-32)24-4-7-30(38)26(17-24)21-47)11-16-45(22-37)20-33(48)46-14-9-23(10-15-46)28-6-3-25(18-31(28)39)35-40-12-2-13-41-35;1-49-36(35(48)42-25-5-8-31-27(19-25)33(44-43-31)23-4-7-28(37)30(39)17-23)11-16-45(21-36)20-32(47)46-14-9-22(10-15-46)26-6-3-24(18-29(26)38)34-40-12-2-13-41-34/h3-11,15-16,22-23,27H,12-14,17-21,24-25H2,1-2H3,(H,43,49)(H,44,45);2-9,12-13,17-19,47H,10-11,14-16,20-22H2,1H3,(H,42,49)(H,43,44);2-9,12-13,17-19H,10-11,14-16,20-21H2,1H3,(H,42,48)(H,43,44)/t39-;37-;36-/m000/s1.

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

(3S)-N-[3-(3,4-difluorophenyl)-1H-indazol-5-yl]-1-[2-[4-(2-fluoro-4-pyrimidin-2-ylphenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3-methoxypyrrolidine-3-carboxamide;(3S)-N-[3-[4-fluoro-3-(hydroxymethyl)phenyl]-1H-indazol-5-yl]-1-[2-[4-(2-fluoro-4-pyrimidin-2-ylphenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3-methoxypyrrolidine-3-carboxamide;(3S)-N-[3-[4-fluoro-3-(2-methoxyethoxy)phenyl]-1H-indazol-5-yl]-3-methoxy-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperidin-1-yl]ethyl]pyrrolidine-3-carboxamide has a molecular weight of 2055.23 g/mol, XLogP of 15.54, 29 rotatable bonds, 7 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-[3-(3,4-difluorophenyl)-1H-indazol-5-yl]-1-[2-[4-(2-fluoro-4-pyrimidin-2-ylphenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3-methoxypyrrolidine-3-carboxamide;(3S)-N-[3-[4-fluoro-3-(hydroxymethyl)phenyl]-1H-indazol-5-yl]-1-[2-[4-(2-fluoro-4-pyrimidin-2-ylphenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3-methoxypyrrolidine-3-carboxamide;(3S)-N-[3-[4-fluoro-3-(2-methoxyethoxy)phenyl]-1H-indazol-5-yl]-3-methoxy-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperidin-1-yl]ethyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 162158589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).