[(2S,4R)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-4-methoxypyrrolidin-1-yl]-[2-fluoro-3-methoxy-6-(triazol-2-yl)phenyl]methanone

C23H22ClFN6O3 — CID 118127019

IUPAC[(2S,4R)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-4-methoxypyrrolidin-1-yl]-[2-fluoro-3-methoxy-6-(triazol-2-yl)phenyl]methanone
SMILESCOc1ccc(-n2nccn2)c(C(=O)N2C[C@H](OC)C[C@H]2c2nc3c(C)c(Cl)ccc3[nH]2)c1F
InChIInChI=1S/C23H22ClFN6O3/c1-12-14(24)4-5-15-21(12)29-22(28-15)17-10-13(33-2)11-30(17)23(32)19-16(31-26-8-9-27-31)6-7-18(34-3)20(19)25/h4-9,13,17H,10-11H2,1-3H3,(H,28,29)/t13-,17+/m1/s1
InChIKeyWEMWBUGVPBYHDK-DYVFJYSZSA-N
MW484.92 g/mol
LogP3.86
Rot. Bonds5

About [(2S,4R)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-4-methoxypyrrolidin-1-yl]-[2-fluoro-3-methoxy-6-(triazol-2-yl)phenyl]methanone

[(2S,4R)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-4-methoxypyrrolidin-1-yl]-[2-fluoro-3-methoxy-6-(triazol-2-yl)phenyl]methanone (PubChem CID 118127019) has the molecular formula C23H22ClFN6O3 and a molecular weight of 484.92 g/mol. Its IUPAC name is [(2S,4R)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-4-methoxypyrrolidin-1-yl]-[2-fluoro-3-methoxy-6-(triazol-2-yl)phenyl]methanone.

Molecular Properties

Compound Name[(2S,4R)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-4-methoxypyrrolidin-1-yl]-[2-fluoro-3-methoxy-6-(triazol-2-yl)phenyl]methanone
PubChem CID118127019
Molecular FormulaC23H22ClFN6O3
Molecular Weight484.92 g/mol
Exact Mass484.14
IUPAC Name[(2S,4R)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-4-methoxypyrrolidin-1-yl]-[2-fluoro-3-methoxy-6-(triazol-2-yl)phenyl]methanone
SMILESCOc1ccc(-n2nccn2)c(C(=O)N2C[C@H](OC)C[C@H]2c2nc3c(C)c(Cl)ccc3[nH]2)c1F
InChIInChI=1S/C23H22ClFN6O3/c1-12-14(24)4-5-15-21(12)29-22(28-15)17-10-13(33-2)11-30(17)23(32)19-16(31-26-8-9-27-31)6-7-18(34-3)20(19)25/h4-9,13,17H,10-11H2,1-3H3,(H,28,29)/t13-,17+/m1/s1
InChIKeyWEMWBUGVPBYHDK-DYVFJYSZSA-N
XLogP3.86
TPSA98.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.92
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [(2S,4R)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-4-methoxypyrrolidin-1-yl]-[2-fluoro-3-methoxy-6-(triazol-2-yl)phenyl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(2S,4R)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-4-methoxypyrrolidin-1-yl]-[2-fluoro-3-methoxy-6-(triazol-2-yl)phenyl]methanone?
The IUPAC name of [(2S,4R)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-4-methoxypyrrolidin-1-yl]-[2-fluoro-3-methoxy-6-(triazol-2-yl)phenyl]methanone (CID 118127019) is [(2S,4R)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-4-methoxypyrrolidin-1-yl]-[2-fluoro-3-methoxy-6-(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]-[2-fluoro-3-methoxy-6-(triazol-2-yl)phenyl]methanone?
The canonical SMILES for [(2S,4R)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-4-methoxypyrrolidin-1-yl]-[2-fluoro-3-methoxy-6-(triazol-2-yl)phenyl]methanone is COc1ccc(-n2nccn2)c(C(=O)N2C[C@H](OC)C[C@H]2c2nc3c(C)c(Cl)ccc3[nH]2)c1F.
What is the InChIKey of [(2S,4R)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-4-methoxypyrrolidin-1-yl]-[2-fluoro-3-methoxy-6-(triazol-2-yl)phenyl]methanone?
The InChIKey is WEMWBUGVPBYHDK-DYVFJYSZSA-N. The full InChI is InChI=1S/C23H22ClFN6O3/c1-12-14(24)4-5-15-21(12)29-22(28-15)17-10-13(33-2)11-30(17)23(32)19-16(31-26-8-9-27-31)6-7-18(34-3)20(19)25/h4-9,13,17H,10-11H2,1-3H3,(H,28,29)/t13-,17+/m1/s1.
What are the key properties of [(2S,4R)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-4-methoxypyrrolidin-1-yl]-[2-fluoro-3-methoxy-6-(triazol-2-yl)phenyl]methanone?
[(2S,4R)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-4-methoxypyrrolidin-1-yl]-[2-fluoro-3-methoxy-6-(triazol-2-yl)phenyl]methanone has a molecular weight of 484.92 g/mol, XLogP of 3.86, 5 rotatable bonds, 1 hydrogen bond donors, and 7 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]-[2-fluoro-3-methoxy-6-(triazol-2-yl)phenyl]methanone is sourced from PubChem (CID 118127019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).