5-bromo-6-[4-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]piperazin-1-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxamide

C31H32BrF3N6O — CID 59427616

IUPAC5-bromo-6-[4-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]piperazin-1-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxamide
SMILESN#Cc1ccc(CN2CCC(N3CCN(c4ncc(C(=O)NCc5ccc(C(F)(F)F)cc5)cc4Br)CC3)CC2)cc1
InChIInChI=1S/C31H32BrF3N6O/c32-28-17-25(30(42)38-19-23-5-7-26(8-6-23)31(33,34)35)20-37-29(28)41-15-13-40(14-16-41)27-9-11-39(12-10-27)21-24-3-1-22(18-36)2-4-24/h1-8,17,20,27H,9-16,19,21H2,(H,38,42)
InChIKeyJLDBQSPQLARPLU-UHFFFAOYSA-N
MW641.54 g/mol
LogP5.45
Rot. Bonds7

About 5-bromo-6-[4-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]piperazin-1-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxamide

5-bromo-6-[4-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]piperazin-1-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxamide (PubChem CID 59427616) has the molecular formula C31H32BrF3N6O and a molecular weight of 641.54 g/mol. Its IUPAC name is 5-bromo-6-[4-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]piperazin-1-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name5-bromo-6-[4-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]piperazin-1-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxamide
PubChem CID59427616
Molecular FormulaC31H32BrF3N6O
Molecular Weight641.54 g/mol
Exact Mass640.18
IUPAC Name5-bromo-6-[4-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]piperazin-1-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxamide
SMILESN#Cc1ccc(CN2CCC(N3CCN(c4ncc(C(=O)NCc5ccc(C(F)(F)F)cc5)cc4Br)CC3)CC2)cc1
InChIInChI=1S/C31H32BrF3N6O/c32-28-17-25(30(42)38-19-23-5-7-26(8-6-23)31(33,34)35)20-37-29(28)41-15-13-40(14-16-41)27-9-11-39(12-10-27)21-24-3-1-22(18-36)2-4-24/h1-8,17,20,27H,9-16,19,21H2,(H,38,42)
InChIKeyJLDBQSPQLARPLU-UHFFFAOYSA-N
XLogP5.45
TPSA75.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.54
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-bromo-6-[4-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]piperazin-1-yl]-N-[[4-(trifluoromethyl)phenyl]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

Related Compounds

5-chloro-6-(4-(1-(4-cyanobenzyl)piperidin-4-yl)piperazin-1-yl)-N-(4-fluorobenzyl)nicotinamide
CID 45484658
4-((2-(5-(4-(4-Fluorobenzyl)piperazine-1-carbonyl)pyridin-2-yl)-2,8-diazaspiro[4.5]decan-8-yl)methyl)benzonitrile
CID 56653413
US10030016, Example 188
CID 67086088
(6-(4-(Cyanobenzyl)piperidin-4-ylamino)pyridin-3-yl)(4-(4-fluorobenzyl)piperazin-1-yl)methanone
CID 68084728
US10030016, Example 110
CID 68160361
US10030016, Example 128
CID 68160420
(S)-2-(4-(6-amino-5-carbamoylpyridin-3-yl)benzylamino)-5-cyano-N-(1-(4-fluorophenyl)ethyl)nicotinamide
CID 68160444
US10030016, Example 118
CID 68160456
US10030016, Example 106
CID 68160735
US10030016, Example 197
CID 68160739
US10030016, Example 141
CID 68160839
US10030016, Example 203
CID 68160907

Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-[4-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]piperazin-1-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxamide?
The IUPAC name of 5-bromo-6-[4-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]piperazin-1-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxamide (CID 59427616) is 5-bromo-6-[4-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]piperazin-1-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxamide.
What is the SMILES notation for 5-bromo-6-[4-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]piperazin-1-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxamide?
The canonical SMILES for 5-bromo-6-[4-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]piperazin-1-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxamide is N#Cc1ccc(CN2CCC(N3CCN(c4ncc(C(=O)NCc5ccc(C(F)(F)F)cc5)cc4Br)CC3)CC2)cc1.
What is the InChIKey of 5-bromo-6-[4-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]piperazin-1-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxamide?
The InChIKey is JLDBQSPQLARPLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32BrF3N6O/c32-28-17-25(30(42)38-19-23-5-7-26(8-6-23)31(33,34)35)20-37-29(28)41-15-13-40(14-16-41)27-9-11-39(12-10-27)21-24-3-1-22(18-36)2-4-24/h1-8,17,20,27H,9-16,19,21H2,(H,38,42).
What are the key properties of 5-bromo-6-[4-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]piperazin-1-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxamide?
5-bromo-6-[4-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]piperazin-1-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxamide has a molecular weight of 641.54 g/mol, XLogP of 5.45, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-[4-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]piperazin-1-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxamide is sourced from PubChem (CID 59427616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).