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

C30H29F3N4O2 — CID 57398984

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

(3S,4R)-N-cyclopropyl-4-(3,4-difluorophenyl)-N-[[4-fluoro-1-(pyridin-4-ylmethyl)indol-3-yl]methyl]-4-hydroxypiperidine-3-carboxamide (PubChem CID 57398984) has the molecular formula C30H29F3N4O2 and a molecular weight of 534.58 g/mol. Its IUPAC name is (3S,4R)-N-cyclopropyl-4-(3,4-difluorophenyl)-N-[[4-fluoro-1-(pyridin-4-ylmethyl)indol-3-yl]methyl]-4-hydroxypiperidine-3-carboxamide.

Molecular Properties

• Compound Name: (3S,4R)-N-cyclopropyl-4-(3,4-difluorophenyl)-N-[[4-fluoro-1-(pyridin-4-ylmethyl)indol-3-yl]methyl]-4-hydroxypiperidine-3-carboxamide
• PubChem CID: 57398984
• Molecular Formula: C30H29F3N4O2
• Molecular Weight: 534.58 g/mol
• Exact Mass: 534.22
• IUPAC Name: (3S,4R)-N-cyclopropyl-4-(3,4-difluorophenyl)-N-[[4-fluoro-1-(pyridin-4-ylmethyl)indol-3-yl]methyl]-4-hydroxypiperidine-3-carboxamide
• SMILES: O=C([C@H]1CNCC[C@]1(O)c1ccc(F)c(F)c1)N(Cc1cn(Cc2ccncc2)c2cccc(F)c12)C1CC1
• InChI: InChI=1S/C30H29F3N4O2/c31-24-7-4-21(14-26(24)33)30(39)10-13-35-15-23(30)29(38)37(22-5-6-22)18-20-17-36(16-19-8-11-34-12-9-19)27-3-1-2-25(32)28(20)27/h1-4,7-9,11-12,14,17,22-23,35,39H,5-6,10,13,15-16,18H2/t23-,30+/m1/s1
• InChIKey: WHFCAFURBKBBKC-DJUQAAIZSA-N
• XLogP: 4.49
• TPSA: 70.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.58
LogP ≤ 5	4.49
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-(pyridin-4-ylmethyl)indol-3-yl]methyl]-4-hydroxypiperidine-3-carboxamide?

The IUPAC name of (3S,4R)-N-cyclopropyl-4-(3,4-difluorophenyl)-N-[[4-fluoro-1-(pyridin-4-ylmethyl)indol-3-yl]methyl]-4-hydroxypiperidine-3-carboxamide (CID 57398984) is (3S,4R)-N-cyclopropyl-4-(3,4-difluorophenyl)-N-[[4-fluoro-1-(pyridin-4-ylmethyl)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-(pyridin-4-ylmethyl)indol-3-yl]methyl]-4-hydroxypiperidine-3-carboxamide?

The canonical SMILES for (3S,4R)-N-cyclopropyl-4-(3,4-difluorophenyl)-N-[[4-fluoro-1-(pyridin-4-ylmethyl)indol-3-yl]methyl]-4-hydroxypiperidine-3-carboxamide is O=C([C@H]1CNCC[C@]1(O)c1ccc(F)c(F)c1)N(Cc1cn(Cc2ccncc2)c2cccc(F)c12)C1CC1.

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

The InChIKey is WHFCAFURBKBBKC-DJUQAAIZSA-N. The full InChI is InChI=1S/C30H29F3N4O2/c31-24-7-4-21(14-26(24)33)30(39)10-13-35-15-23(30)29(38)37(22-5-6-22)18-20-17-36(16-19-8-11-34-12-9-19)27-3-1-2-25(32)28(20)27/h1-4,7-9,11-12,14,17,22-23,35,39H,5-6,10,13,15-16,18H2/t23-,30+/m1/s1.

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

(3S,4R)-N-cyclopropyl-4-(3,4-difluorophenyl)-N-[[4-fluoro-1-(pyridin-4-ylmethyl)indol-3-yl]methyl]-4-hydroxypiperidine-3-carboxamide has a molecular weight of 534.58 g/mol, XLogP of 4.49, 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-(pyridin-4-ylmethyl)indol-3-yl]methyl]-4-hydroxypiperidine-3-carboxamide is sourced from PubChem (CID 57398984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).