N-[1-[(4-cyano-3-fluorophenyl)methyl]piperidin-4-yl]-6-[4-(4-pyrrolidin-1-ylbenzoyl)piperidine-1-carbonyl]pyridine-3-carboxamide

C36H39FN6O3 — CID 66710475

IUPACN-[1-[(4-cyano-3-fluorophenyl)methyl]piperidin-4-yl]-6-[4-(4-pyrrolidin-1-ylbenzoyl)piperidine-1-carbonyl]pyridine-3-carboxamide
SMILESN#Cc1ccc(CN2CCC(NC(=O)c3ccc(C(=O)N4CCC(C(=O)c5ccc(N6CCCC6)cc5)CC4)nc3)CC2)cc1F
InChIInChI=1S/C36H39FN6O3/c37-32-21-25(3-4-28(32)22-38)24-41-17-13-30(14-18-41)40-35(45)29-7-10-33(39-23-29)36(46)43-19-11-27(12-20-43)34(44)26-5-8-31(9-6-26)42-15-1-2-16-42/h3-10,21,23,27,30H,1-2,11-20,24H2,(H,40,45)
InChIKeyLQGICZMHJVYZGC-UHFFFAOYSA-N
MW622.75 g/mol
LogP4.82
Rot. Bonds8

About N-[1-[(4-cyano-3-fluorophenyl)methyl]piperidin-4-yl]-6-[4-(4-pyrrolidin-1-ylbenzoyl)piperidine-1-carbonyl]pyridine-3-carboxamide

N-[1-[(4-cyano-3-fluorophenyl)methyl]piperidin-4-yl]-6-[4-(4-pyrrolidin-1-ylbenzoyl)piperidine-1-carbonyl]pyridine-3-carboxamide (PubChem CID 66710475) has the molecular formula C36H39FN6O3 and a molecular weight of 622.75 g/mol. Its IUPAC name is N-[1-[(4-cyano-3-fluorophenyl)methyl]piperidin-4-yl]-6-[4-(4-pyrrolidin-1-ylbenzoyl)piperidine-1-carbonyl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[1-[(4-cyano-3-fluorophenyl)methyl]piperidin-4-yl]-6-[4-(4-pyrrolidin-1-ylbenzoyl)piperidine-1-carbonyl]pyridine-3-carboxamide
PubChem CID66710475
Molecular FormulaC36H39FN6O3
Molecular Weight622.75 g/mol
Exact Mass622.31
IUPAC NameN-[1-[(4-cyano-3-fluorophenyl)methyl]piperidin-4-yl]-6-[4-(4-pyrrolidin-1-ylbenzoyl)piperidine-1-carbonyl]pyridine-3-carboxamide
SMILESN#Cc1ccc(CN2CCC(NC(=O)c3ccc(C(=O)N4CCC(C(=O)c5ccc(N6CCCC6)cc5)CC4)nc3)CC2)cc1F
InChIInChI=1S/C36H39FN6O3/c37-32-21-25(3-4-28(32)22-38)24-41-17-13-30(14-18-41)40-35(45)29-7-10-33(39-23-29)36(46)43-19-11-27(12-20-43)34(44)26-5-8-31(9-6-26)42-15-1-2-16-42/h3-10,21,23,27,30H,1-2,11-20,24H2,(H,40,45)
InChIKeyLQGICZMHJVYZGC-UHFFFAOYSA-N
XLogP4.82
TPSA109.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500622.75
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[1-[(4-cyano-3-fluorophenyl)methyl]piperidin-4-yl]-6-[4-(4-pyrrolidin-1-ylbenzoyl)piperidine-1-carbonyl]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 N-[1-[(4-cyano-3-fluorophenyl)methyl]piperidin-4-yl]-6-[4-(4-pyrrolidin-1-ylbenzoyl)piperidine-1-carbonyl]pyridine-3-carboxamide?
The IUPAC name of N-[1-[(4-cyano-3-fluorophenyl)methyl]piperidin-4-yl]-6-[4-(4-pyrrolidin-1-ylbenzoyl)piperidine-1-carbonyl]pyridine-3-carboxamide (CID 66710475) is N-[1-[(4-cyano-3-fluorophenyl)methyl]piperidin-4-yl]-6-[4-(4-pyrrolidin-1-ylbenzoyl)piperidine-1-carbonyl]pyridine-3-carboxamide.
What is the SMILES notation for N-[1-[(4-cyano-3-fluorophenyl)methyl]piperidin-4-yl]-6-[4-(4-pyrrolidin-1-ylbenzoyl)piperidine-1-carbonyl]pyridine-3-carboxamide?
The canonical SMILES for N-[1-[(4-cyano-3-fluorophenyl)methyl]piperidin-4-yl]-6-[4-(4-pyrrolidin-1-ylbenzoyl)piperidine-1-carbonyl]pyridine-3-carboxamide is N#Cc1ccc(CN2CCC(NC(=O)c3ccc(C(=O)N4CCC(C(=O)c5ccc(N6CCCC6)cc5)CC4)nc3)CC2)cc1F.
What is the InChIKey of N-[1-[(4-cyano-3-fluorophenyl)methyl]piperidin-4-yl]-6-[4-(4-pyrrolidin-1-ylbenzoyl)piperidine-1-carbonyl]pyridine-3-carboxamide?
The InChIKey is LQGICZMHJVYZGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39FN6O3/c37-32-21-25(3-4-28(32)22-38)24-41-17-13-30(14-18-41)40-35(45)29-7-10-33(39-23-29)36(46)43-19-11-27(12-20-43)34(44)26-5-8-31(9-6-26)42-15-1-2-16-42/h3-10,21,23,27,30H,1-2,11-20,24H2,(H,40,45).
What are the key properties of N-[1-[(4-cyano-3-fluorophenyl)methyl]piperidin-4-yl]-6-[4-(4-pyrrolidin-1-ylbenzoyl)piperidine-1-carbonyl]pyridine-3-carboxamide?
N-[1-[(4-cyano-3-fluorophenyl)methyl]piperidin-4-yl]-6-[4-(4-pyrrolidin-1-ylbenzoyl)piperidine-1-carbonyl]pyridine-3-carboxamide has a molecular weight of 622.75 g/mol, XLogP of 4.82, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(4-cyano-3-fluorophenyl)methyl]piperidin-4-yl]-6-[4-(4-pyrrolidin-1-ylbenzoyl)piperidine-1-carbonyl]pyridine-3-carboxamide is sourced from PubChem (CID 66710475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).