[(2S)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[2-(4-fluoro-2-methoxyphenyl)-5-(4-fluorophenyl)-1,3-thiazol-4-yl]methanone

C30H25ClF2N4O2S — CID 118127053

IUPAC[(2S)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[2-(4-fluoro-2-methoxyphenyl)-5-(4-fluorophenyl)-1,3-thiazol-4-yl]methanone
SMILESCOc1cc(F)ccc1-c1nc(C(=O)N2CCC[C@@]2(C)c2nc3c(C)c(Cl)ccc3[nH]2)c(-c2ccc(F)cc2)s1
InChIInChI=1S/C30H25ClF2N4O2S/c1-16-21(31)11-12-22-24(16)36-29(34-22)30(2)13-4-14-37(30)28(38)25-26(17-5-7-18(32)8-6-17)40-27(35-25)20-10-9-19(33)15-23(20)39-3/h5-12,15H,4,13-14H2,1-3H3,(H,34,36)/t30-/m0/s1
InChIKeyOPVUQHWBLFWOOZ-PMERELPUSA-N
MW579.07 g/mol
LogP7.75
Rot. Bonds5

About [(2S)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[2-(4-fluoro-2-methoxyphenyl)-5-(4-fluorophenyl)-1,3-thiazol-4-yl]methanone

[(2S)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[2-(4-fluoro-2-methoxyphenyl)-5-(4-fluorophenyl)-1,3-thiazol-4-yl]methanone (PubChem CID 118127053) has the molecular formula C30H25ClF2N4O2S and a molecular weight of 579.07 g/mol. Its IUPAC name is [(2S)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[2-(4-fluoro-2-methoxyphenyl)-5-(4-fluorophenyl)-1,3-thiazol-4-yl]methanone.

Molecular Properties

Compound Name[(2S)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[2-(4-fluoro-2-methoxyphenyl)-5-(4-fluorophenyl)-1,3-thiazol-4-yl]methanone
PubChem CID118127053
Molecular FormulaC30H25ClF2N4O2S
Molecular Weight579.07 g/mol
Exact Mass578.14
IUPAC Name[(2S)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[2-(4-fluoro-2-methoxyphenyl)-5-(4-fluorophenyl)-1,3-thiazol-4-yl]methanone
SMILESCOc1cc(F)ccc1-c1nc(C(=O)N2CCC[C@@]2(C)c2nc3c(C)c(Cl)ccc3[nH]2)c(-c2ccc(F)cc2)s1
InChIInChI=1S/C30H25ClF2N4O2S/c1-16-21(31)11-12-22-24(16)36-29(34-22)30(2)13-4-14-37(30)28(38)25-26(17-5-7-18(32)8-6-17)40-27(35-25)20-10-9-19(33)15-23(20)39-3/h5-12,15H,4,13-14H2,1-3H3,(H,34,36)/t30-/m0/s1
InChIKeyOPVUQHWBLFWOOZ-PMERELPUSA-N
XLogP7.75
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.07
LogP ≤ 57.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[2-(4-fluoro-2-methoxyphenyl)-5-(4-fluorophenyl)-1,3-thiazol-4-yl]methanone?
The IUPAC name of [(2S)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[2-(4-fluoro-2-methoxyphenyl)-5-(4-fluorophenyl)-1,3-thiazol-4-yl]methanone (CID 118127053) is [(2S)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[2-(4-fluoro-2-methoxyphenyl)-5-(4-fluorophenyl)-1,3-thiazol-4-yl]methanone.
What is the SMILES notation for [(2S)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[2-(4-fluoro-2-methoxyphenyl)-5-(4-fluorophenyl)-1,3-thiazol-4-yl]methanone?
The canonical SMILES for [(2S)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[2-(4-fluoro-2-methoxyphenyl)-5-(4-fluorophenyl)-1,3-thiazol-4-yl]methanone is COc1cc(F)ccc1-c1nc(C(=O)N2CCC[C@@]2(C)c2nc3c(C)c(Cl)ccc3[nH]2)c(-c2ccc(F)cc2)s1.
What is the InChIKey of [(2S)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[2-(4-fluoro-2-methoxyphenyl)-5-(4-fluorophenyl)-1,3-thiazol-4-yl]methanone?
The InChIKey is OPVUQHWBLFWOOZ-PMERELPUSA-N. The full InChI is InChI=1S/C30H25ClF2N4O2S/c1-16-21(31)11-12-22-24(16)36-29(34-22)30(2)13-4-14-37(30)28(38)25-26(17-5-7-18(32)8-6-17)40-27(35-25)20-10-9-19(33)15-23(20)39-3/h5-12,15H,4,13-14H2,1-3H3,(H,34,36)/t30-/m0/s1.
What are the key properties of [(2S)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[2-(4-fluoro-2-methoxyphenyl)-5-(4-fluorophenyl)-1,3-thiazol-4-yl]methanone?
[(2S)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[2-(4-fluoro-2-methoxyphenyl)-5-(4-fluorophenyl)-1,3-thiazol-4-yl]methanone has a molecular weight of 579.07 g/mol, XLogP of 7.75, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[2-(4-fluoro-2-methoxyphenyl)-5-(4-fluorophenyl)-1,3-thiazol-4-yl]methanone is sourced from PubChem (CID 118127053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).