[(2S,4R)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-4-methoxypyrrolidin-1-yl]-[4,5-dimethyl-2-(triazol-2-yl)phenyl]methanone

C24H25ClN6O2 — CID 118127024

IUPAC[(2S,4R)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-4-methoxypyrrolidin-1-yl]-[4,5-dimethyl-2-(triazol-2-yl)phenyl]methanone
SMILESCO[C@@H]1C[C@@H](c2nc3c(C)c(Cl)ccc3[nH]2)N(C(=O)c2cc(C)c(C)cc2-n2nccn2)C1
InChIInChI=1S/C24H25ClN6O2/c1-13-9-17(20(10-14(13)2)31-26-7-8-27-31)24(32)30-12-16(33-4)11-21(30)23-28-19-6-5-18(25)15(3)22(19)29-23/h5-10,16,21H,11-12H2,1-4H3,(H,28,29)/t16-,21+/m1/s1
InChIKeyUVNZNIABJSNWOQ-IERDGZPVSA-N
MW464.96 g/mol
LogP4.32
Rot. Bonds4

About [(2S,4R)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-4-methoxypyrrolidin-1-yl]-[4,5-dimethyl-2-(triazol-2-yl)phenyl]methanone

[(2S,4R)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-4-methoxypyrrolidin-1-yl]-[4,5-dimethyl-2-(triazol-2-yl)phenyl]methanone (PubChem CID 118127024) has the molecular formula C24H25ClN6O2 and a molecular weight of 464.96 g/mol. Its IUPAC name is [(2S,4R)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-4-methoxypyrrolidin-1-yl]-[4,5-dimethyl-2-(triazol-2-yl)phenyl]methanone.

Molecular Properties

Compound Name[(2S,4R)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-4-methoxypyrrolidin-1-yl]-[4,5-dimethyl-2-(triazol-2-yl)phenyl]methanone
PubChem CID118127024
Molecular FormulaC24H25ClN6O2
Molecular Weight464.96 g/mol
Exact Mass464.17
IUPAC Name[(2S,4R)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-4-methoxypyrrolidin-1-yl]-[4,5-dimethyl-2-(triazol-2-yl)phenyl]methanone
SMILESCO[C@@H]1C[C@@H](c2nc3c(C)c(Cl)ccc3[nH]2)N(C(=O)c2cc(C)c(C)cc2-n2nccn2)C1
InChIInChI=1S/C24H25ClN6O2/c1-13-9-17(20(10-14(13)2)31-26-7-8-27-31)24(32)30-12-16(33-4)11-21(30)23-28-19-6-5-18(25)15(3)22(19)29-23/h5-10,16,21H,11-12H2,1-4H3,(H,28,29)/t16-,21+/m1/s1
InChIKeyUVNZNIABJSNWOQ-IERDGZPVSA-N
XLogP4.32
TPSA88.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.96
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(2S,4R)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-4-methoxypyrrolidin-1-yl]-[4,5-dimethyl-2-(triazol-2-yl)phenyl]methanone?
The IUPAC name of [(2S,4R)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-4-methoxypyrrolidin-1-yl]-[4,5-dimethyl-2-(triazol-2-yl)phenyl]methanone (CID 118127024) is [(2S,4R)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-4-methoxypyrrolidin-1-yl]-[4,5-dimethyl-2-(triazol-2-yl)phenyl]methanone.
What is the SMILES notation for [(2S,4R)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-4-methoxypyrrolidin-1-yl]-[4,5-dimethyl-2-(triazol-2-yl)phenyl]methanone?
The canonical SMILES for [(2S,4R)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-4-methoxypyrrolidin-1-yl]-[4,5-dimethyl-2-(triazol-2-yl)phenyl]methanone is CO[C@@H]1C[C@@H](c2nc3c(C)c(Cl)ccc3[nH]2)N(C(=O)c2cc(C)c(C)cc2-n2nccn2)C1.
What is the InChIKey of [(2S,4R)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-4-methoxypyrrolidin-1-yl]-[4,5-dimethyl-2-(triazol-2-yl)phenyl]methanone?
The InChIKey is UVNZNIABJSNWOQ-IERDGZPVSA-N. The full InChI is InChI=1S/C24H25ClN6O2/c1-13-9-17(20(10-14(13)2)31-26-7-8-27-31)24(32)30-12-16(33-4)11-21(30)23-28-19-6-5-18(25)15(3)22(19)29-23/h5-10,16,21H,11-12H2,1-4H3,(H,28,29)/t16-,21+/m1/s1.
What are the key properties of [(2S,4R)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-4-methoxypyrrolidin-1-yl]-[4,5-dimethyl-2-(triazol-2-yl)phenyl]methanone?
[(2S,4R)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-4-methoxypyrrolidin-1-yl]-[4,5-dimethyl-2-(triazol-2-yl)phenyl]methanone has a molecular weight of 464.96 g/mol, XLogP of 4.32, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4R)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-4-methoxypyrrolidin-1-yl]-[4,5-dimethyl-2-(triazol-2-yl)phenyl]methanone is sourced from PubChem (CID 118127024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).