[(2S,4R)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-4-fluoropyrrolidin-1-yl]-[5-(3-chlorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone

C23H19Cl2FN4OS — CID 118127307

IUPAC[(2S,4R)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-4-fluoropyrrolidin-1-yl]-[5-(3-chlorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone
SMILESCc1nc(C(=O)N2C[C@H](F)C[C@H]2c2nc3c(C)c(Cl)ccc3[nH]2)c(-c2cccc(Cl)c2)s1
InChIInChI=1S/C23H19Cl2FN4OS/c1-11-16(25)6-7-17-19(11)29-22(28-17)18-9-15(26)10-30(18)23(31)20-21(32-12(2)27-20)13-4-3-5-14(24)8-13/h3-8,15,18H,9-10H2,1-2H3,(H,28,29)/t15-,18+/m1/s1
InChIKeyIHYJKQRSDCOXKV-QAPCUYQASA-N
MW489.40 g/mol
LogP6.54
Rot. Bonds3

About [(2S,4R)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-4-fluoropyrrolidin-1-yl]-[5-(3-chlorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone

[(2S,4R)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-4-fluoropyrrolidin-1-yl]-[5-(3-chlorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone (PubChem CID 118127307) has the molecular formula C23H19Cl2FN4OS and a molecular weight of 489.40 g/mol. Its IUPAC name is [(2S,4R)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-4-fluoropyrrolidin-1-yl]-[5-(3-chlorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone.

Molecular Properties

Compound Name[(2S,4R)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-4-fluoropyrrolidin-1-yl]-[5-(3-chlorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone
PubChem CID118127307
Molecular FormulaC23H19Cl2FN4OS
Molecular Weight489.40 g/mol
Exact Mass488.06
IUPAC Name[(2S,4R)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-4-fluoropyrrolidin-1-yl]-[5-(3-chlorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone
SMILESCc1nc(C(=O)N2C[C@H](F)C[C@H]2c2nc3c(C)c(Cl)ccc3[nH]2)c(-c2cccc(Cl)c2)s1
InChIInChI=1S/C23H19Cl2FN4OS/c1-11-16(25)6-7-17-19(11)29-22(28-17)18-9-15(26)10-30(18)23(31)20-21(32-12(2)27-20)13-4-3-5-14(24)8-13/h3-8,15,18H,9-10H2,1-2H3,(H,28,29)/t15-,18+/m1/s1
InChIKeyIHYJKQRSDCOXKV-QAPCUYQASA-N
XLogP6.54
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.40
LogP ≤ 56.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(2S,4R)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-4-fluoropyrrolidin-1-yl]-[5-(3-chlorophenyl)-2-methyl-1,3-thiazol-4-yl]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-fluoropyrrolidin-1-yl]-[5-(3-chlorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone?
The IUPAC name of [(2S,4R)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-4-fluoropyrrolidin-1-yl]-[5-(3-chlorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone (CID 118127307) is [(2S,4R)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-4-fluoropyrrolidin-1-yl]-[5-(3-chlorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone.
What is the SMILES notation for [(2S,4R)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-4-fluoropyrrolidin-1-yl]-[5-(3-chlorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone?
The canonical SMILES for [(2S,4R)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-4-fluoropyrrolidin-1-yl]-[5-(3-chlorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone is Cc1nc(C(=O)N2C[C@H](F)C[C@H]2c2nc3c(C)c(Cl)ccc3[nH]2)c(-c2cccc(Cl)c2)s1.
What is the InChIKey of [(2S,4R)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-4-fluoropyrrolidin-1-yl]-[5-(3-chlorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone?
The InChIKey is IHYJKQRSDCOXKV-QAPCUYQASA-N. The full InChI is InChI=1S/C23H19Cl2FN4OS/c1-11-16(25)6-7-17-19(11)29-22(28-17)18-9-15(26)10-30(18)23(31)20-21(32-12(2)27-20)13-4-3-5-14(24)8-13/h3-8,15,18H,9-10H2,1-2H3,(H,28,29)/t15-,18+/m1/s1.
What are the key properties of [(2S,4R)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-4-fluoropyrrolidin-1-yl]-[5-(3-chlorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone?
[(2S,4R)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-4-fluoropyrrolidin-1-yl]-[5-(3-chlorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone has a molecular weight of 489.40 g/mol, XLogP of 6.54, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4R)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-4-fluoropyrrolidin-1-yl]-[5-(3-chlorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone is sourced from PubChem (CID 118127307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).