5-chloro-6-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-methylpiperazin-1-yl]-N-(3,4-difluorophenyl)pyridine-3-carboxamide;molecular hydrogen

C29H33Cl2F2N5O — CID 159148188

About 5-chloro-6-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-methylpiperazin-1-yl]-N-(3,4-difluorophenyl)pyridine-3-carboxamide;molecular hydrogen

5-chloro-6-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-methylpiperazin-1-yl]-N-(3,4-difluorophenyl)pyridine-3-carboxamide;molecular hydrogen (PubChem CID 159148188) has the molecular formula C29H33Cl2F2N5O and a molecular weight of 576.52 g/mol. Its IUPAC name is 5-chloro-6-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-methylpiperazin-1-yl]-N-(3,4-difluorophenyl)pyridine-3-carboxamide;molecular hydrogen.

Molecular Properties

• Compound Name: 5-chloro-6-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-methylpiperazin-1-yl]-N-(3,4-difluorophenyl)pyridine-3-carboxamide;molecular hydrogen
• PubChem CID: 159148188
• Molecular Formula: C29H33Cl2F2N5O
• Molecular Weight: 576.52 g/mol
• Exact Mass: 575.20
• IUPAC Name: 5-chloro-6-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-methylpiperazin-1-yl]-N-(3,4-difluorophenyl)pyridine-3-carboxamide;molecular hydrogen
• SMILES: C[C@H]1CN(c2ncc(C(=O)Nc3ccc(F)c(F)c3)cc2Cl)CCN1C1CCN(Cc2ccc(Cl)cc2)CC1.[H][H]
• InChI: InChI=1S/C29H31Cl2F2N5O.H2/c1-19-17-37(12-13-38(19)24-8-10-36(11-9-24)18-20-2-4-22(30)5-3-20)28-25(31)14-21(16-34-28)29(39)35-23-6-7-26(32)27(33)15-23;/h2-7,14-16,19,24H,8-13,17-18H2,1H3,(H,35,39);1H/t19-;/m0./s1
• InChIKey: KIYHICPUHNVFNA-FYZYNONXSA-N
• XLogP: 6.34
• TPSA: 51.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.52
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-chloro-6-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-methylpiperazin-1-yl]-N-(3,4-difluorophenyl)pyridine-3-carboxamide;molecular hydrogen?

The IUPAC name of 5-chloro-6-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-methylpiperazin-1-yl]-N-(3,4-difluorophenyl)pyridine-3-carboxamide;molecular hydrogen (CID 159148188) is 5-chloro-6-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-methylpiperazin-1-yl]-N-(3,4-difluorophenyl)pyridine-3-carboxamide;molecular hydrogen.

What is the SMILES notation for 5-chloro-6-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-methylpiperazin-1-yl]-N-(3,4-difluorophenyl)pyridine-3-carboxamide;molecular hydrogen?

The canonical SMILES for 5-chloro-6-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-methylpiperazin-1-yl]-N-(3,4-difluorophenyl)pyridine-3-carboxamide;molecular hydrogen is C[C@H]1CN(c2ncc(C(=O)Nc3ccc(F)c(F)c3)cc2Cl)CCN1C1CCN(Cc2ccc(Cl)cc2)CC1.[H][H].

What is the InChIKey of 5-chloro-6-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-methylpiperazin-1-yl]-N-(3,4-difluorophenyl)pyridine-3-carboxamide;molecular hydrogen?

The InChIKey is KIYHICPUHNVFNA-FYZYNONXSA-N. The full InChI is InChI=1S/C29H31Cl2F2N5O.H2/c1-19-17-37(12-13-38(19)24-8-10-36(11-9-24)18-20-2-4-22(30)5-3-20)28-25(31)14-21(16-34-28)29(39)35-23-6-7-26(32)27(33)15-23;/h2-7,14-16,19,24H,8-13,17-18H2,1H3,(H,35,39);1H/t19-;/m0./s1.

What are the key properties of 5-chloro-6-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-methylpiperazin-1-yl]-N-(3,4-difluorophenyl)pyridine-3-carboxamide;molecular hydrogen?

5-chloro-6-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-methylpiperazin-1-yl]-N-(3,4-difluorophenyl)pyridine-3-carboxamide;molecular hydrogen has a molecular weight of 576.52 g/mol, XLogP of 6.34, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-6-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-methylpiperazin-1-yl]-N-(3,4-difluorophenyl)pyridine-3-carboxamide;molecular hydrogen is sourced from PubChem (CID 159148188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).