2-isoquinolin-4-yl-3-[3-(methylcarbamoyl)cyclobutyl]-N-[(1S)-1-[3-(trifluoromethyl)phenyl]butyl]benzimidazole-4-carboxamide

C34H32F3N5O2 — CID 166594729

IUPAC2-isoquinolin-4-yl-3-[3-(methylcarbamoyl)cyclobutyl]-N-[(1S)-1-[3-(trifluoromethyl)phenyl]butyl]benzimidazole-4-carboxamide
SMILESCCC[C@H](NC(=O)c1cccc2nc(-c3cncc4ccccc34)n(C3CC(C(=O)NC)C3)c12)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C34H32F3N5O2/c1-3-8-28(20-10-6-11-23(15-20)34(35,36)37)41-33(44)26-13-7-14-29-30(26)42(24-16-22(17-24)32(43)38-2)31(40-29)27-19-39-18-21-9-4-5-12-25(21)27/h4-7,9-15,18-19,22,24,28H,3,8,16-17H2,1-2H3,(H,38,43)(H,41,44)/t22?,24?,28-/m0/s1
InChIKeyGZZKXTJLZWQPMX-WWGLSMKPSA-N
MW599.66 g/mol
LogP7.24
Rot. Bonds8

About 2-isoquinolin-4-yl-3-[3-(methylcarbamoyl)cyclobutyl]-N-[(1S)-1-[3-(trifluoromethyl)phenyl]butyl]benzimidazole-4-carboxamide

2-isoquinolin-4-yl-3-[3-(methylcarbamoyl)cyclobutyl]-N-[(1S)-1-[3-(trifluoromethyl)phenyl]butyl]benzimidazole-4-carboxamide (PubChem CID 166594729) has the molecular formula C34H32F3N5O2 and a molecular weight of 599.66 g/mol. Its IUPAC name is 2-isoquinolin-4-yl-3-[3-(methylcarbamoyl)cyclobutyl]-N-[(1S)-1-[3-(trifluoromethyl)phenyl]butyl]benzimidazole-4-carboxamide.

Molecular Properties

Compound Name2-isoquinolin-4-yl-3-[3-(methylcarbamoyl)cyclobutyl]-N-[(1S)-1-[3-(trifluoromethyl)phenyl]butyl]benzimidazole-4-carboxamide
PubChem CID166594729
Molecular FormulaC34H32F3N5O2
Molecular Weight599.66 g/mol
Exact Mass599.25
IUPAC Name2-isoquinolin-4-yl-3-[3-(methylcarbamoyl)cyclobutyl]-N-[(1S)-1-[3-(trifluoromethyl)phenyl]butyl]benzimidazole-4-carboxamide
SMILESCCC[C@H](NC(=O)c1cccc2nc(-c3cncc4ccccc34)n(C3CC(C(=O)NC)C3)c12)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C34H32F3N5O2/c1-3-8-28(20-10-6-11-23(15-20)34(35,36)37)41-33(44)26-13-7-14-29-30(26)42(24-16-22(17-24)32(43)38-2)31(40-29)27-19-39-18-21-9-4-5-12-25(21)27/h4-7,9-15,18-19,22,24,28H,3,8,16-17H2,1-2H3,(H,38,43)(H,41,44)/t22?,24?,28-/m0/s1
InChIKeyGZZKXTJLZWQPMX-WWGLSMKPSA-N
XLogP7.24
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.66
LogP ≤ 57.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-isoquinolin-4-yl-3-[3-(methylcarbamoyl)cyclobutyl]-N-[(1S)-1-[3-(trifluoromethyl)phenyl]butyl]benzimidazole-4-carboxamide?
The IUPAC name of 2-isoquinolin-4-yl-3-[3-(methylcarbamoyl)cyclobutyl]-N-[(1S)-1-[3-(trifluoromethyl)phenyl]butyl]benzimidazole-4-carboxamide (CID 166594729) is 2-isoquinolin-4-yl-3-[3-(methylcarbamoyl)cyclobutyl]-N-[(1S)-1-[3-(trifluoromethyl)phenyl]butyl]benzimidazole-4-carboxamide.
What is the SMILES notation for 2-isoquinolin-4-yl-3-[3-(methylcarbamoyl)cyclobutyl]-N-[(1S)-1-[3-(trifluoromethyl)phenyl]butyl]benzimidazole-4-carboxamide?
The canonical SMILES for 2-isoquinolin-4-yl-3-[3-(methylcarbamoyl)cyclobutyl]-N-[(1S)-1-[3-(trifluoromethyl)phenyl]butyl]benzimidazole-4-carboxamide is CCC[C@H](NC(=O)c1cccc2nc(-c3cncc4ccccc34)n(C3CC(C(=O)NC)C3)c12)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-isoquinolin-4-yl-3-[3-(methylcarbamoyl)cyclobutyl]-N-[(1S)-1-[3-(trifluoromethyl)phenyl]butyl]benzimidazole-4-carboxamide?
The InChIKey is GZZKXTJLZWQPMX-WWGLSMKPSA-N. The full InChI is InChI=1S/C34H32F3N5O2/c1-3-8-28(20-10-6-11-23(15-20)34(35,36)37)41-33(44)26-13-7-14-29-30(26)42(24-16-22(17-24)32(43)38-2)31(40-29)27-19-39-18-21-9-4-5-12-25(21)27/h4-7,9-15,18-19,22,24,28H,3,8,16-17H2,1-2H3,(H,38,43)(H,41,44)/t22?,24?,28-/m0/s1.
What are the key properties of 2-isoquinolin-4-yl-3-[3-(methylcarbamoyl)cyclobutyl]-N-[(1S)-1-[3-(trifluoromethyl)phenyl]butyl]benzimidazole-4-carboxamide?
2-isoquinolin-4-yl-3-[3-(methylcarbamoyl)cyclobutyl]-N-[(1S)-1-[3-(trifluoromethyl)phenyl]butyl]benzimidazole-4-carboxamide has a molecular weight of 599.66 g/mol, XLogP of 7.24, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-isoquinolin-4-yl-3-[3-(methylcarbamoyl)cyclobutyl]-N-[(1S)-1-[3-(trifluoromethyl)phenyl]butyl]benzimidazole-4-carboxamide is sourced from PubChem (CID 166594729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).