5-chloro-6-[4-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]piperazin-1-yl]-N-[(4-fluorophenyl)methyl]pyridine-3-carboxamide

C30H32ClFN6O — CID 45484658

IUPAC5-chloro-6-[4-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]piperazin-1-yl]-N-[(4-fluorophenyl)methyl]pyridine-3-carboxamide
SMILESN#Cc1ccc(CN2CCC(N3CCN(c4ncc(C(=O)NCc5ccc(F)cc5)cc4Cl)CC3)CC2)cc1
InChIInChI=1S/C30H32ClFN6O/c31-28-17-25(30(39)35-19-23-5-7-26(32)8-6-23)20-34-29(28)38-15-13-37(14-16-38)27-9-11-36(12-10-27)21-24-3-1-22(18-33)2-4-24/h1-8,17,20,27H,9-16,19,21H2,(H,35,39)
InChIKeyFEYBOBAELIEEPL-UHFFFAOYSA-N
MW547.08 g/mol
LogP4.46
Rot. Bonds7

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

5-chloro-6-[4-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]piperazin-1-yl]-N-[(4-fluorophenyl)methyl]pyridine-3-carboxamide (PubChem CID 45484658) has the molecular formula C30H32ClFN6O and a molecular weight of 547.08 g/mol. Its IUPAC name is 5-chloro-6-[4-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]piperazin-1-yl]-N-[(4-fluorophenyl)methyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name5-chloro-6-[4-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]piperazin-1-yl]-N-[(4-fluorophenyl)methyl]pyridine-3-carboxamide
PubChem CID45484658
Molecular FormulaC30H32ClFN6O
Molecular Weight547.08 g/mol
Exact Mass546.23
IUPAC Name5-chloro-6-[4-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]piperazin-1-yl]-N-[(4-fluorophenyl)methyl]pyridine-3-carboxamide
SMILESN#Cc1ccc(CN2CCC(N3CCN(c4ncc(C(=O)NCc5ccc(F)cc5)cc4Cl)CC3)CC2)cc1
InChIInChI=1S/C30H32ClFN6O/c31-28-17-25(30(39)35-19-23-5-7-26(32)8-6-23)20-34-29(28)38-15-13-37(14-16-38)27-9-11-36(12-10-27)21-24-3-1-22(18-33)2-4-24/h1-8,17,20,27H,9-16,19,21H2,(H,35,39)
InChIKeyFEYBOBAELIEEPL-UHFFFAOYSA-N
XLogP4.46
TPSA75.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.08
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-chloro-6-[4-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]piperazin-1-yl]-N-[(4-fluorophenyl)methyl]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-[4-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]piperazin-1-yl]-N-[(4-fluorophenyl)methyl]pyridine-3-carboxamide?
The IUPAC name of 5-chloro-6-[4-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]piperazin-1-yl]-N-[(4-fluorophenyl)methyl]pyridine-3-carboxamide (CID 45484658) is 5-chloro-6-[4-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]piperazin-1-yl]-N-[(4-fluorophenyl)methyl]pyridine-3-carboxamide.
What is the SMILES notation for 5-chloro-6-[4-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]piperazin-1-yl]-N-[(4-fluorophenyl)methyl]pyridine-3-carboxamide?
The canonical SMILES for 5-chloro-6-[4-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]piperazin-1-yl]-N-[(4-fluorophenyl)methyl]pyridine-3-carboxamide is N#Cc1ccc(CN2CCC(N3CCN(c4ncc(C(=O)NCc5ccc(F)cc5)cc4Cl)CC3)CC2)cc1.
What is the InChIKey of 5-chloro-6-[4-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]piperazin-1-yl]-N-[(4-fluorophenyl)methyl]pyridine-3-carboxamide?
The InChIKey is FEYBOBAELIEEPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32ClFN6O/c31-28-17-25(30(39)35-19-23-5-7-26(32)8-6-23)20-34-29(28)38-15-13-37(14-16-38)27-9-11-36(12-10-27)21-24-3-1-22(18-33)2-4-24/h1-8,17,20,27H,9-16,19,21H2,(H,35,39).
What are the key properties of 5-chloro-6-[4-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]piperazin-1-yl]-N-[(4-fluorophenyl)methyl]pyridine-3-carboxamide?
5-chloro-6-[4-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]piperazin-1-yl]-N-[(4-fluorophenyl)methyl]pyridine-3-carboxamide has a molecular weight of 547.08 g/mol, XLogP of 4.46, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-6-[4-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]piperazin-1-yl]-N-[(4-fluorophenyl)methyl]pyridine-3-carboxamide is sourced from PubChem (CID 45484658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).