5-chloro-2-(difluoromethyl)-N-[4-[(3-isoquinolin-4-yl-2-oxobenzimidazol-1-yl)methyl]cyclohexyl]pyridine-3-carboxamide

C30H26ClF2N5O2 — CID 146175414

IUPAC5-chloro-2-(difluoromethyl)-N-[4-[(3-isoquinolin-4-yl-2-oxobenzimidazol-1-yl)methyl]cyclohexyl]pyridine-3-carboxamide
SMILESO=C(NC1CCC(Cn2c(=O)n(-c3cncc4ccccc34)c3ccccc32)CC1)c1cc(Cl)cnc1C(F)F
InChIInChI=1S/C30H26ClF2N5O2/c31-20-13-23(27(28(32)33)35-15-20)29(39)36-21-11-9-18(10-12-21)17-37-24-7-3-4-8-25(24)38(30(37)40)26-16-34-14-19-5-1-2-6-22(19)26/h1-8,13-16,18,21,28H,9-12,17H2,(H,36,39)
InChIKeyQYMMPYWSCJHXDG-UHFFFAOYSA-N
MW562.02 g/mol
LogP6.32
Rot. Bonds6

About 5-chloro-2-(difluoromethyl)-N-[4-[(3-isoquinolin-4-yl-2-oxobenzimidazol-1-yl)methyl]cyclohexyl]pyridine-3-carboxamide

5-chloro-2-(difluoromethyl)-N-[4-[(3-isoquinolin-4-yl-2-oxobenzimidazol-1-yl)methyl]cyclohexyl]pyridine-3-carboxamide (PubChem CID 146175414) has the molecular formula C30H26ClF2N5O2 and a molecular weight of 562.02 g/mol. Its IUPAC name is 5-chloro-2-(difluoromethyl)-N-[4-[(3-isoquinolin-4-yl-2-oxobenzimidazol-1-yl)methyl]cyclohexyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name5-chloro-2-(difluoromethyl)-N-[4-[(3-isoquinolin-4-yl-2-oxobenzimidazol-1-yl)methyl]cyclohexyl]pyridine-3-carboxamide
PubChem CID146175414
Molecular FormulaC30H26ClF2N5O2
Molecular Weight562.02 g/mol
Exact Mass561.17
IUPAC Name5-chloro-2-(difluoromethyl)-N-[4-[(3-isoquinolin-4-yl-2-oxobenzimidazol-1-yl)methyl]cyclohexyl]pyridine-3-carboxamide
SMILESO=C(NC1CCC(Cn2c(=O)n(-c3cncc4ccccc34)c3ccccc32)CC1)c1cc(Cl)cnc1C(F)F
InChIInChI=1S/C30H26ClF2N5O2/c31-20-13-23(27(28(32)33)35-15-20)29(39)36-21-11-9-18(10-12-21)17-37-24-7-3-4-8-25(24)38(30(37)40)26-16-34-14-19-5-1-2-6-22(19)26/h1-8,13-16,18,21,28H,9-12,17H2,(H,36,39)
InChIKeyQYMMPYWSCJHXDG-UHFFFAOYSA-N
XLogP6.32
TPSA81.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.02
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-chloro-2-(difluoromethyl)-N-[4-[[3-[5-(1,3-oxazol-2-yl)-3-pyridinyl]-2-oxobenzimidazol-1-yl]methyl]cyclohexyl]pyridine-3-carboxamide
CID 146173056
5-chloro-2-(difluoromethyl)-N-[4-[[3-(2-fluorophenyl)-2-oxoimidazo[4,5-b]pyridin-1-yl]methyl]cyclohexyl]pyridine-3-carboxamide
CID 146172782
5-chloro-2-(difluoromethyl)-N-[4-[[3-[6-(oxetan-3-ylcarbamoyl)-3-pyridinyl]-2-oxobenzimidazol-1-yl]methyl]cyclohexyl]pyridine-3-carboxamide
CID 146172592
5-chloro-2-(difluoromethyl)-N-[4-[[2-oxo-3-[6-(2-oxoimidazolidin-1-yl)-2-pyridinyl]benzimidazol-1-yl]methyl]cyclohexyl]pyridine-3-carboxamide
CID 146172600
5-chloro-2-(difluoromethyl)-N-[4-[[3-[6-(methylcarbamoylamino)-3-pyridinyl]-2-oxobenzimidazol-1-yl]methyl]cyclohexyl]pyridine-3-carboxamide
CID 146172918
5-chloro-N-[4-[[1-(2-chloro-5-fluorophenyl)-2-oxoimidazo[4,5-c]pyridin-3-yl]methyl]cyclohexyl]-2-(difluoromethyl)pyridine-3-carboxamide
CID 146172397
5-chloro-2-(difluoromethyl)-N-[4-[[3-[6-[[(2S)-2-hydroxypropanoyl]amino]-3-pyridinyl]-2-oxobenzimidazol-1-yl]methyl]cyclohexyl]pyridine-3-carboxamide
CID 146172912
5-chloro-2-(difluoromethyl)-N-[4-[(2-oxo-3H-benzimidazol-1-yl)methyl]cyclohexyl]pyridine-3-carboxamide
CID 146172693
2-[5-[3-[[4-[[5-chloro-2-(difluoromethyl)pyridine-3-carbonyl]amino]cyclohexyl]methyl]-2-oxobenzimidazol-1-yl]-2-pyridinyl]ethyl carbamate
CID 175081506
5-chloro-2-(difluoromethyl)-N-[4-[[3-[6-(3-methoxyazetidin-1-yl)-3-pyridinyl]-2-oxobenzimidazol-1-yl]methyl]cyclohexyl]pyridine-3-carboxamide
CID 146172834
N-[4-[[3-[6-(1-amino-1-oxopropan-2-yl)oxy-3-pyridinyl]-2-oxobenzimidazol-1-yl]methyl]cyclohexyl]-5-chloro-2-(difluoromethyl)pyridine-3-carboxamide
CID 146172581
5-chloro-2-(difluoromethyl)-N-[4-[[3-(4-methylphenyl)-2-oxoimidazo[4,5-b]pyridin-1-yl]methyl]cyclohexyl]pyridine-3-carboxamide
CID 146172870

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(difluoromethyl)-N-[4-[(3-isoquinolin-4-yl-2-oxobenzimidazol-1-yl)methyl]cyclohexyl]pyridine-3-carboxamide?
The IUPAC name of 5-chloro-2-(difluoromethyl)-N-[4-[(3-isoquinolin-4-yl-2-oxobenzimidazol-1-yl)methyl]cyclohexyl]pyridine-3-carboxamide (CID 146175414) is 5-chloro-2-(difluoromethyl)-N-[4-[(3-isoquinolin-4-yl-2-oxobenzimidazol-1-yl)methyl]cyclohexyl]pyridine-3-carboxamide.
What is the SMILES notation for 5-chloro-2-(difluoromethyl)-N-[4-[(3-isoquinolin-4-yl-2-oxobenzimidazol-1-yl)methyl]cyclohexyl]pyridine-3-carboxamide?
The canonical SMILES for 5-chloro-2-(difluoromethyl)-N-[4-[(3-isoquinolin-4-yl-2-oxobenzimidazol-1-yl)methyl]cyclohexyl]pyridine-3-carboxamide is O=C(NC1CCC(Cn2c(=O)n(-c3cncc4ccccc34)c3ccccc32)CC1)c1cc(Cl)cnc1C(F)F.
What is the InChIKey of 5-chloro-2-(difluoromethyl)-N-[4-[(3-isoquinolin-4-yl-2-oxobenzimidazol-1-yl)methyl]cyclohexyl]pyridine-3-carboxamide?
The InChIKey is QYMMPYWSCJHXDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26ClF2N5O2/c31-20-13-23(27(28(32)33)35-15-20)29(39)36-21-11-9-18(10-12-21)17-37-24-7-3-4-8-25(24)38(30(37)40)26-16-34-14-19-5-1-2-6-22(19)26/h1-8,13-16,18,21,28H,9-12,17H2,(H,36,39).
What are the key properties of 5-chloro-2-(difluoromethyl)-N-[4-[(3-isoquinolin-4-yl-2-oxobenzimidazol-1-yl)methyl]cyclohexyl]pyridine-3-carboxamide?
5-chloro-2-(difluoromethyl)-N-[4-[(3-isoquinolin-4-yl-2-oxobenzimidazol-1-yl)methyl]cyclohexyl]pyridine-3-carboxamide has a molecular weight of 562.02 g/mol, XLogP of 6.32, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(difluoromethyl)-N-[4-[(3-isoquinolin-4-yl-2-oxobenzimidazol-1-yl)methyl]cyclohexyl]pyridine-3-carboxamide is sourced from PubChem (CID 146175414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).