N-[5-[1-(6-chloro-1H-benzimidazol-2-yl)cyclobutyl]-2-pyridinyl]-3-cyanobenzamide

C24H18ClN5O — CID 137463954

IUPACN-[5-[1-(6-chloro-1H-benzimidazol-2-yl)cyclobutyl]-2-pyridinyl]-3-cyanobenzamide
SMILESN#Cc1cccc(C(=O)Nc2ccc(C3(c4nc5ccc(Cl)cc5[nH]4)CCC3)cn2)c1
InChIInChI=1S/C24H18ClN5O/c25-18-6-7-19-20(12-18)29-23(28-19)24(9-2-10-24)17-5-8-21(27-14-17)30-22(31)16-4-1-3-15(11-16)13-26/h1,3-8,11-12,14H,2,9-10H2,(H,28,29)(H,27,30,31)
InChIKeyNJHVWCRWJHQXST-UHFFFAOYSA-N
MW427.90 g/mol
LogP5.21
Rot. Bonds4

About N-[5-[1-(6-chloro-1H-benzimidazol-2-yl)cyclobutyl]-2-pyridinyl]-3-cyanobenzamide

N-[5-[1-(6-chloro-1H-benzimidazol-2-yl)cyclobutyl]-2-pyridinyl]-3-cyanobenzamide (PubChem CID 137463954) has the molecular formula C24H18ClN5O and a molecular weight of 427.90 g/mol. Its IUPAC name is N-[5-[1-(6-chloro-1H-benzimidazol-2-yl)cyclobutyl]-2-pyridinyl]-3-cyanobenzamide.

Molecular Properties

Compound NameN-[5-[1-(6-chloro-1H-benzimidazol-2-yl)cyclobutyl]-2-pyridinyl]-3-cyanobenzamide
PubChem CID137463954
Molecular FormulaC24H18ClN5O
Molecular Weight427.90 g/mol
Exact Mass427.12
IUPAC NameN-[5-[1-(6-chloro-1H-benzimidazol-2-yl)cyclobutyl]-2-pyridinyl]-3-cyanobenzamide
SMILESN#Cc1cccc(C(=O)Nc2ccc(C3(c4nc5ccc(Cl)cc5[nH]4)CCC3)cn2)c1
InChIInChI=1S/C24H18ClN5O/c25-18-6-7-19-20(12-18)29-23(28-19)24(9-2-10-24)17-5-8-21(27-14-17)30-22(31)16-4-1-3-15(11-16)13-26/h1,3-8,11-12,14H,2,9-10H2,(H,28,29)(H,27,30,31)
InChIKeyNJHVWCRWJHQXST-UHFFFAOYSA-N
XLogP5.21
TPSA94.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.90
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[5-[1-(6-chloro-1H-benzimidazol-2-yl)cyclobutyl]-2-pyridinyl]-3-cyanobenzamide?
The IUPAC name of N-[5-[1-(6-chloro-1H-benzimidazol-2-yl)cyclobutyl]-2-pyridinyl]-3-cyanobenzamide (CID 137463954) is N-[5-[1-(6-chloro-1H-benzimidazol-2-yl)cyclobutyl]-2-pyridinyl]-3-cyanobenzamide.
What is the SMILES notation for N-[5-[1-(6-chloro-1H-benzimidazol-2-yl)cyclobutyl]-2-pyridinyl]-3-cyanobenzamide?
The canonical SMILES for N-[5-[1-(6-chloro-1H-benzimidazol-2-yl)cyclobutyl]-2-pyridinyl]-3-cyanobenzamide is N#Cc1cccc(C(=O)Nc2ccc(C3(c4nc5ccc(Cl)cc5[nH]4)CCC3)cn2)c1.
What is the InChIKey of N-[5-[1-(6-chloro-1H-benzimidazol-2-yl)cyclobutyl]-2-pyridinyl]-3-cyanobenzamide?
The InChIKey is NJHVWCRWJHQXST-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClN5O/c25-18-6-7-19-20(12-18)29-23(28-19)24(9-2-10-24)17-5-8-21(27-14-17)30-22(31)16-4-1-3-15(11-16)13-26/h1,3-8,11-12,14H,2,9-10H2,(H,28,29)(H,27,30,31).
What are the key properties of N-[5-[1-(6-chloro-1H-benzimidazol-2-yl)cyclobutyl]-2-pyridinyl]-3-cyanobenzamide?
N-[5-[1-(6-chloro-1H-benzimidazol-2-yl)cyclobutyl]-2-pyridinyl]-3-cyanobenzamide has a molecular weight of 427.90 g/mol, XLogP of 5.21, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[1-(6-chloro-1H-benzimidazol-2-yl)cyclobutyl]-2-pyridinyl]-3-cyanobenzamide is sourced from PubChem (CID 137463954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).