2-chloro-N-[(2R)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-pyridin-3-ylethyl]-4-(1,2,4-triazol-4-yl)benzamide

C25H22ClN7O — CID 121399295

IUPAC2-chloro-N-[(2R)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-pyridin-3-ylethyl]-4-(1,2,4-triazol-4-yl)benzamide
SMILESCc1cc2nc([C@@H](CNC(=O)c3ccc(-n4cnnc4)cc3Cl)c3cccnc3)[nH]c2cc1C
InChIInChI=1S/C25H22ClN7O/c1-15-8-22-23(9-16(15)2)32-24(31-22)20(17-4-3-7-27-11-17)12-28-25(34)19-6-5-18(10-21(19)26)33-13-29-30-14-33/h3-11,13-14,20H,12H2,1-2H3,(H,28,34)(H,31,32)/t20-/m0/s1
InChIKeyBNYOBGUOAGYRBI-FQEVSTJZSA-N
MW471.95 g/mol
LogP4.37
Rot. Bonds6

About 2-chloro-N-[(2R)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-pyridin-3-ylethyl]-4-(1,2,4-triazol-4-yl)benzamide

2-chloro-N-[(2R)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-pyridin-3-ylethyl]-4-(1,2,4-triazol-4-yl)benzamide (PubChem CID 121399295) has the molecular formula C25H22ClN7O and a molecular weight of 471.95 g/mol. Its IUPAC name is 2-chloro-N-[(2R)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-pyridin-3-ylethyl]-4-(1,2,4-triazol-4-yl)benzamide.

Molecular Properties

Compound Name2-chloro-N-[(2R)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-pyridin-3-ylethyl]-4-(1,2,4-triazol-4-yl)benzamide
PubChem CID121399295
Molecular FormulaC25H22ClN7O
Molecular Weight471.95 g/mol
Exact Mass471.16
IUPAC Name2-chloro-N-[(2R)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-pyridin-3-ylethyl]-4-(1,2,4-triazol-4-yl)benzamide
SMILESCc1cc2nc([C@@H](CNC(=O)c3ccc(-n4cnnc4)cc3Cl)c3cccnc3)[nH]c2cc1C
InChIInChI=1S/C25H22ClN7O/c1-15-8-22-23(9-16(15)2)32-24(31-22)20(17-4-3-7-27-11-17)12-28-25(34)19-6-5-18(10-21(19)26)33-13-29-30-14-33/h3-11,13-14,20H,12H2,1-2H3,(H,28,34)(H,31,32)/t20-/m0/s1
InChIKeyBNYOBGUOAGYRBI-FQEVSTJZSA-N
XLogP4.37
TPSA101.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.95
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(2R)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-pyridin-3-ylethyl]-4-(1,2,4-triazol-4-yl)benzamide?
The IUPAC name of 2-chloro-N-[(2R)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-pyridin-3-ylethyl]-4-(1,2,4-triazol-4-yl)benzamide (CID 121399295) is 2-chloro-N-[(2R)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-pyridin-3-ylethyl]-4-(1,2,4-triazol-4-yl)benzamide.
What is the SMILES notation for 2-chloro-N-[(2R)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-pyridin-3-ylethyl]-4-(1,2,4-triazol-4-yl)benzamide?
The canonical SMILES for 2-chloro-N-[(2R)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-pyridin-3-ylethyl]-4-(1,2,4-triazol-4-yl)benzamide is Cc1cc2nc([C@@H](CNC(=O)c3ccc(-n4cnnc4)cc3Cl)c3cccnc3)[nH]c2cc1C.
What is the InChIKey of 2-chloro-N-[(2R)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-pyridin-3-ylethyl]-4-(1,2,4-triazol-4-yl)benzamide?
The InChIKey is BNYOBGUOAGYRBI-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H22ClN7O/c1-15-8-22-23(9-16(15)2)32-24(31-22)20(17-4-3-7-27-11-17)12-28-25(34)19-6-5-18(10-21(19)26)33-13-29-30-14-33/h3-11,13-14,20H,12H2,1-2H3,(H,28,34)(H,31,32)/t20-/m0/s1.
What are the key properties of 2-chloro-N-[(2R)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-pyridin-3-ylethyl]-4-(1,2,4-triazol-4-yl)benzamide?
2-chloro-N-[(2R)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-pyridin-3-ylethyl]-4-(1,2,4-triazol-4-yl)benzamide has a molecular weight of 471.95 g/mol, XLogP of 4.37, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(2R)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-pyridin-3-ylethyl]-4-(1,2,4-triazol-4-yl)benzamide is sourced from PubChem (CID 121399295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).