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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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).