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

C29H31Cl2F2N5O — CID 53317277

IUPAC5-chloro-6-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-methylpiperazin-1-yl]-N-(3,4-difluorophenyl)pyridine-3-carboxamide
SMILESC[C@H]1CN(c2ncc(C(=O)Nc3ccc(F)c(F)c3)cc2Cl)CCN1C1CCN(Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C29H31Cl2F2N5O/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)/t19-/m0/s1
InChIKeyWCMRUXPJUJQVRU-IBGZPJMESA-N
MW574.50 g/mol
LogP6.09
Rot. Bonds6

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

5-chloro-6-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-methylpiperazin-1-yl]-N-(3,4-difluorophenyl)pyridine-3-carboxamide (PubChem CID 53317277) has the molecular formula C29H31Cl2F2N5O and a molecular weight of 574.50 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 Properties

Compound Name5-chloro-6-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-methylpiperazin-1-yl]-N-(3,4-difluorophenyl)pyridine-3-carboxamide
PubChem CID53317277
Molecular FormulaC29H31Cl2F2N5O
Molecular Weight574.50 g/mol
Exact Mass573.19
IUPAC Name5-chloro-6-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-methylpiperazin-1-yl]-N-(3,4-difluorophenyl)pyridine-3-carboxamide
SMILESC[C@H]1CN(c2ncc(C(=O)Nc3ccc(F)c(F)c3)cc2Cl)CCN1C1CCN(Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C29H31Cl2F2N5O/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)/t19-/m0/s1
InChIKeyWCMRUXPJUJQVRU-IBGZPJMESA-N
XLogP6.09
TPSA51.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.50
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5-chloro-6-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-methylpiperazin-1-yl]-N-(3,4-difluorophenyl)pyridine-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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?
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 (CID 53317277) is 5-chloro-6-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-methylpiperazin-1-yl]-N-(3,4-difluorophenyl)pyridine-3-carboxamide.
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?
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 is C[C@H]1CN(c2ncc(C(=O)Nc3ccc(F)c(F)c3)cc2Cl)CCN1C1CCN(Cc2ccc(Cl)cc2)CC1.
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?
The InChIKey is WCMRUXPJUJQVRU-IBGZPJMESA-N. The full InChI is InChI=1S/C29H31Cl2F2N5O/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)/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?
5-chloro-6-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-methylpiperazin-1-yl]-N-(3,4-difluorophenyl)pyridine-3-carboxamide has a molecular weight of 574.50 g/mol, XLogP of 6.09, 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 is sourced from PubChem (CID 53317277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).