6-[4-[1-[(4-bromo-2-fluorophenyl)methyl]piperidin-4-yl]piperazin-1-yl]-5-chloro-N-[(2,4-difluorophenyl)methyl]pyridine-3-carboxamide

C29H30BrClF3N5O — CID 11527469

About 6-[4-[1-[(4-bromo-2-fluorophenyl)methyl]piperidin-4-yl]piperazin-1-yl]-5-chloro-N-[(2,4-difluorophenyl)methyl]pyridine-3-carboxamide

6-[4-[1-[(4-bromo-2-fluorophenyl)methyl]piperidin-4-yl]piperazin-1-yl]-5-chloro-N-[(2,4-difluorophenyl)methyl]pyridine-3-carboxamide (PubChem CID 11527469) has the molecular formula C29H30BrClF3N5O and a molecular weight of 636.94 g/mol. Its IUPAC name is 6-[4-[1-[(4-bromo-2-fluorophenyl)methyl]piperidin-4-yl]piperazin-1-yl]-5-chloro-N-[(2,4-difluorophenyl)methyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 6-[4-[1-[(4-bromo-2-fluorophenyl)methyl]piperidin-4-yl]piperazin-1-yl]-5-chloro-N-[(2,4-difluorophenyl)methyl]pyridine-3-carboxamide
• PubChem CID: 11527469
• Molecular Formula: C29H30BrClF3N5O
• Molecular Weight: 636.94 g/mol
• Exact Mass: 635.13
• IUPAC Name: 6-[4-[1-[(4-bromo-2-fluorophenyl)methyl]piperidin-4-yl]piperazin-1-yl]-5-chloro-N-[(2,4-difluorophenyl)methyl]pyridine-3-carboxamide
• SMILES: O=C(NCc1ccc(F)cc1F)c1cnc(N2CCN(C3CCN(Cc4ccc(Br)cc4F)CC3)CC2)c(Cl)c1
• InChI: InChI=1S/C29H30BrClF3N5O/c30-22-3-1-20(26(33)14-22)18-37-7-5-24(6-8-37)38-9-11-39(12-10-38)28-25(31)13-21(17-35-28)29(40)36-16-19-2-4-23(32)15-27(19)34/h1-4,13-15,17,24H,5-12,16,18H2,(H,36,40)
• InChIKey: XKRLWKDHIRVZQL-UHFFFAOYSA-N
• XLogP: 5.63
• TPSA: 51.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.94
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 6-[4-[1-[(4-bromo-2-fluorophenyl)methyl]piperidin-4-yl]piperazin-1-yl]-5-chloro-N-[(2,4-difluorophenyl)methyl]pyridine-3-carboxamide?

The IUPAC name of 6-[4-[1-[(4-bromo-2-fluorophenyl)methyl]piperidin-4-yl]piperazin-1-yl]-5-chloro-N-[(2,4-difluorophenyl)methyl]pyridine-3-carboxamide (CID 11527469) is 6-[4-[1-[(4-bromo-2-fluorophenyl)methyl]piperidin-4-yl]piperazin-1-yl]-5-chloro-N-[(2,4-difluorophenyl)methyl]pyridine-3-carboxamide.

What is the SMILES notation for 6-[4-[1-[(4-bromo-2-fluorophenyl)methyl]piperidin-4-yl]piperazin-1-yl]-5-chloro-N-[(2,4-difluorophenyl)methyl]pyridine-3-carboxamide?

The canonical SMILES for 6-[4-[1-[(4-bromo-2-fluorophenyl)methyl]piperidin-4-yl]piperazin-1-yl]-5-chloro-N-[(2,4-difluorophenyl)methyl]pyridine-3-carboxamide is O=C(NCc1ccc(F)cc1F)c1cnc(N2CCN(C3CCN(Cc4ccc(Br)cc4F)CC3)CC2)c(Cl)c1.

What is the InChIKey of 6-[4-[1-[(4-bromo-2-fluorophenyl)methyl]piperidin-4-yl]piperazin-1-yl]-5-chloro-N-[(2,4-difluorophenyl)methyl]pyridine-3-carboxamide?

The InChIKey is XKRLWKDHIRVZQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30BrClF3N5O/c30-22-3-1-20(26(33)14-22)18-37-7-5-24(6-8-37)38-9-11-39(12-10-38)28-25(31)13-21(17-35-28)29(40)36-16-19-2-4-23(32)15-27(19)34/h1-4,13-15,17,24H,5-12,16,18H2,(H,36,40).

What are the key properties of 6-[4-[1-[(4-bromo-2-fluorophenyl)methyl]piperidin-4-yl]piperazin-1-yl]-5-chloro-N-[(2,4-difluorophenyl)methyl]pyridine-3-carboxamide?

6-[4-[1-[(4-bromo-2-fluorophenyl)methyl]piperidin-4-yl]piperazin-1-yl]-5-chloro-N-[(2,4-difluorophenyl)methyl]pyridine-3-carboxamide has a molecular weight of 636.94 g/mol, XLogP of 5.63, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[1-[(4-bromo-2-fluorophenyl)methyl]piperidin-4-yl]piperazin-1-yl]-5-chloro-N-[(2,4-difluorophenyl)methyl]pyridine-3-carboxamide is sourced from PubChem (CID 11527469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).