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

C34H33F2N5O3 — CID 166594728

IUPACN-[(1S)-1-[4-(difluoromethoxy)phenyl]butyl]-2-isoquinolin-4-yl-3-[3-(methylcarbamoyl)cyclobutyl]benzimidazole-4-carboxamide
SMILESCCC[C@H](NC(=O)c1cccc2nc(-c3cncc4ccccc34)n(C3CC(C(=O)NC)C3)c12)c1ccc(OC(F)F)cc1
InChIInChI=1S/C34H33F2N5O3/c1-3-7-28(20-12-14-24(15-13-20)44-34(35)36)40-33(43)26-10-6-11-29-30(26)41(23-16-22(17-23)32(42)37-2)31(39-29)27-19-38-18-21-8-4-5-9-25(21)27/h4-6,8-15,18-19,22-23,28,34H,3,7,16-17H2,1-2H3,(H,37,42)(H,40,43)/t22?,23?,28-/m0/s1
InChIKeyBUFUJGFODCABAS-BSYJTBJZSA-N
MW597.67 g/mol
LogP6.82
Rot. Bonds10

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

N-[(1S)-1-[4-(difluoromethoxy)phenyl]butyl]-2-isoquinolin-4-yl-3-[3-(methylcarbamoyl)cyclobutyl]benzimidazole-4-carboxamide (PubChem CID 166594728) has the molecular formula C34H33F2N5O3 and a molecular weight of 597.67 g/mol. Its IUPAC name is N-[(1S)-1-[4-(difluoromethoxy)phenyl]butyl]-2-isoquinolin-4-yl-3-[3-(methylcarbamoyl)cyclobutyl]benzimidazole-4-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-[4-(difluoromethoxy)phenyl]butyl]-2-isoquinolin-4-yl-3-[3-(methylcarbamoyl)cyclobutyl]benzimidazole-4-carboxamide
PubChem CID166594728
Molecular FormulaC34H33F2N5O3
Molecular Weight597.67 g/mol
Exact Mass597.26
IUPAC NameN-[(1S)-1-[4-(difluoromethoxy)phenyl]butyl]-2-isoquinolin-4-yl-3-[3-(methylcarbamoyl)cyclobutyl]benzimidazole-4-carboxamide
SMILESCCC[C@H](NC(=O)c1cccc2nc(-c3cncc4ccccc34)n(C3CC(C(=O)NC)C3)c12)c1ccc(OC(F)F)cc1
InChIInChI=1S/C34H33F2N5O3/c1-3-7-28(20-12-14-24(15-13-20)44-34(35)36)40-33(43)26-10-6-11-29-30(26)41(23-16-22(17-23)32(42)37-2)31(39-29)27-19-38-18-21-8-4-5-9-25(21)27/h4-6,8-15,18-19,22-23,28,34H,3,7,16-17H2,1-2H3,(H,37,42)(H,40,43)/t22?,23?,28-/m0/s1
InChIKeyBUFUJGFODCABAS-BSYJTBJZSA-N
XLogP6.82
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.67
LogP ≤ 56.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[4-(difluoromethoxy)phenyl]butyl]-2-isoquinolin-4-yl-3-[3-(methylcarbamoyl)cyclobutyl]benzimidazole-4-carboxamide?
The IUPAC name of N-[(1S)-1-[4-(difluoromethoxy)phenyl]butyl]-2-isoquinolin-4-yl-3-[3-(methylcarbamoyl)cyclobutyl]benzimidazole-4-carboxamide (CID 166594728) is N-[(1S)-1-[4-(difluoromethoxy)phenyl]butyl]-2-isoquinolin-4-yl-3-[3-(methylcarbamoyl)cyclobutyl]benzimidazole-4-carboxamide.
What is the SMILES notation for N-[(1S)-1-[4-(difluoromethoxy)phenyl]butyl]-2-isoquinolin-4-yl-3-[3-(methylcarbamoyl)cyclobutyl]benzimidazole-4-carboxamide?
The canonical SMILES for N-[(1S)-1-[4-(difluoromethoxy)phenyl]butyl]-2-isoquinolin-4-yl-3-[3-(methylcarbamoyl)cyclobutyl]benzimidazole-4-carboxamide is CCC[C@H](NC(=O)c1cccc2nc(-c3cncc4ccccc34)n(C3CC(C(=O)NC)C3)c12)c1ccc(OC(F)F)cc1.
What is the InChIKey of N-[(1S)-1-[4-(difluoromethoxy)phenyl]butyl]-2-isoquinolin-4-yl-3-[3-(methylcarbamoyl)cyclobutyl]benzimidazole-4-carboxamide?
The InChIKey is BUFUJGFODCABAS-BSYJTBJZSA-N. The full InChI is InChI=1S/C34H33F2N5O3/c1-3-7-28(20-12-14-24(15-13-20)44-34(35)36)40-33(43)26-10-6-11-29-30(26)41(23-16-22(17-23)32(42)37-2)31(39-29)27-19-38-18-21-8-4-5-9-25(21)27/h4-6,8-15,18-19,22-23,28,34H,3,7,16-17H2,1-2H3,(H,37,42)(H,40,43)/t22?,23?,28-/m0/s1.
What are the key properties of N-[(1S)-1-[4-(difluoromethoxy)phenyl]butyl]-2-isoquinolin-4-yl-3-[3-(methylcarbamoyl)cyclobutyl]benzimidazole-4-carboxamide?
N-[(1S)-1-[4-(difluoromethoxy)phenyl]butyl]-2-isoquinolin-4-yl-3-[3-(methylcarbamoyl)cyclobutyl]benzimidazole-4-carboxamide has a molecular weight of 597.67 g/mol, XLogP of 6.82, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[4-(difluoromethoxy)phenyl]butyl]-2-isoquinolin-4-yl-3-[3-(methylcarbamoyl)cyclobutyl]benzimidazole-4-carboxamide is sourced from PubChem (CID 166594728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).