(3S,4R)-N-cyclopropyl-4-(3,4-difluorophenyl)-N-[[4-fluoro-1-[(6-methyl-3-pyridinyl)methyl]indol-3-yl]methyl]-4-hydroxypiperidine-3-carboxamide

C31H31F3N4O2 — CID 57398992

About (3S,4R)-N-cyclopropyl-4-(3,4-difluorophenyl)-N-[[4-fluoro-1-[(6-methyl-3-pyridinyl)methyl]indol-3-yl]methyl]-4-hydroxypiperidine-3-carboxamide

(3S,4R)-N-cyclopropyl-4-(3,4-difluorophenyl)-N-[[4-fluoro-1-[(6-methyl-3-pyridinyl)methyl]indol-3-yl]methyl]-4-hydroxypiperidine-3-carboxamide (PubChem CID 57398992) has the molecular formula C31H31F3N4O2 and a molecular weight of 548.61 g/mol. Its IUPAC name is (3S,4R)-N-cyclopropyl-4-(3,4-difluorophenyl)-N-[[4-fluoro-1-[(6-methyl-3-pyridinyl)methyl]indol-3-yl]methyl]-4-hydroxypiperidine-3-carboxamide.

Molecular Properties

• Compound Name: (3S,4R)-N-cyclopropyl-4-(3,4-difluorophenyl)-N-[[4-fluoro-1-[(6-methyl-3-pyridinyl)methyl]indol-3-yl]methyl]-4-hydroxypiperidine-3-carboxamide
• PubChem CID: 57398992
• Molecular Formula: C31H31F3N4O2
• Molecular Weight: 548.61 g/mol
• Exact Mass: 548.24
• IUPAC Name: (3S,4R)-N-cyclopropyl-4-(3,4-difluorophenyl)-N-[[4-fluoro-1-[(6-methyl-3-pyridinyl)methyl]indol-3-yl]methyl]-4-hydroxypiperidine-3-carboxamide
• SMILES: Cc1ccc(Cn2cc(CN(C(=O)[C@H]3CNCC[C@]3(O)c3ccc(F)c(F)c3)C3CC3)c3c(F)cccc32)cn1
• InChI: InChI=1S/C31H31F3N4O2/c1-19-5-6-20(14-36-19)16-37-17-21(29-26(33)3-2-4-28(29)37)18-38(23-8-9-23)30(39)24-15-35-12-11-31(24,40)22-7-10-25(32)27(34)13-22/h2-7,10,13-14,17,23-24,35,40H,8-9,11-12,15-16,18H2,1H3/t24-,31+/m1/s1
• InChIKey: LVQKKHWEPPQIMP-XJFCNFDWSA-N
• XLogP: 4.80
• TPSA: 70.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.61
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-N-cyclopropyl-4-(3,4-difluorophenyl)-N-[[4-fluoro-1-[(6-methyl-3-pyridinyl)methyl]indol-3-yl]methyl]-4-hydroxypiperidine-3-carboxamide?

The IUPAC name of (3S,4R)-N-cyclopropyl-4-(3,4-difluorophenyl)-N-[[4-fluoro-1-[(6-methyl-3-pyridinyl)methyl]indol-3-yl]methyl]-4-hydroxypiperidine-3-carboxamide (CID 57398992) is (3S,4R)-N-cyclopropyl-4-(3,4-difluorophenyl)-N-[[4-fluoro-1-[(6-methyl-3-pyridinyl)methyl]indol-3-yl]methyl]-4-hydroxypiperidine-3-carboxamide.

What is the SMILES notation for (3S,4R)-N-cyclopropyl-4-(3,4-difluorophenyl)-N-[[4-fluoro-1-[(6-methyl-3-pyridinyl)methyl]indol-3-yl]methyl]-4-hydroxypiperidine-3-carboxamide?

The canonical SMILES for (3S,4R)-N-cyclopropyl-4-(3,4-difluorophenyl)-N-[[4-fluoro-1-[(6-methyl-3-pyridinyl)methyl]indol-3-yl]methyl]-4-hydroxypiperidine-3-carboxamide is Cc1ccc(Cn2cc(CN(C(=O)[C@H]3CNCC[C@]3(O)c3ccc(F)c(F)c3)C3CC3)c3c(F)cccc32)cn1.

What is the InChIKey of (3S,4R)-N-cyclopropyl-4-(3,4-difluorophenyl)-N-[[4-fluoro-1-[(6-methyl-3-pyridinyl)methyl]indol-3-yl]methyl]-4-hydroxypiperidine-3-carboxamide?

The InChIKey is LVQKKHWEPPQIMP-XJFCNFDWSA-N. The full InChI is InChI=1S/C31H31F3N4O2/c1-19-5-6-20(14-36-19)16-37-17-21(29-26(33)3-2-4-28(29)37)18-38(23-8-9-23)30(39)24-15-35-12-11-31(24,40)22-7-10-25(32)27(34)13-22/h2-7,10,13-14,17,23-24,35,40H,8-9,11-12,15-16,18H2,1H3/t24-,31+/m1/s1.

What are the key properties of (3S,4R)-N-cyclopropyl-4-(3,4-difluorophenyl)-N-[[4-fluoro-1-[(6-methyl-3-pyridinyl)methyl]indol-3-yl]methyl]-4-hydroxypiperidine-3-carboxamide?

(3S,4R)-N-cyclopropyl-4-(3,4-difluorophenyl)-N-[[4-fluoro-1-[(6-methyl-3-pyridinyl)methyl]indol-3-yl]methyl]-4-hydroxypiperidine-3-carboxamide has a molecular weight of 548.61 g/mol, XLogP of 4.80, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4R)-N-cyclopropyl-4-(3,4-difluorophenyl)-N-[[4-fluoro-1-[(6-methyl-3-pyridinyl)methyl]indol-3-yl]methyl]-4-hydroxypiperidine-3-carboxamide is sourced from PubChem (CID 57398992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).