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

C23H19F3N4OS — CID 118127078

IUPAC[(2S)-2-(4,5-difluoro-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[5-(3-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone
SMILESCc1nc(C(=O)N2CCC[C@@]2(C)c2nc3c(F)c(F)ccc3[nH]2)c(-c2cccc(F)c2)s1
InChIInChI=1S/C23H19F3N4OS/c1-12-27-19(20(32-12)13-5-3-6-14(24)11-13)21(31)30-10-4-9-23(30,2)22-28-16-8-7-15(25)17(26)18(16)29-22/h3,5-8,11H,4,9-10H2,1-2H3,(H,28,29)/t23-/m0/s1
InChIKeySNKGEZBFYZEDDZ-QHCPKHFHSA-N
MW456.49 g/mol
LogP5.56
Rot. Bonds3

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

[(2S)-2-(4,5-difluoro-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[5-(3-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone (PubChem CID 118127078) has the molecular formula C23H19F3N4OS and a molecular weight of 456.49 g/mol. Its IUPAC name is [(2S)-2-(4,5-difluoro-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[5-(3-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone.

Molecular Properties

Compound Name[(2S)-2-(4,5-difluoro-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[5-(3-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone
PubChem CID118127078
Molecular FormulaC23H19F3N4OS
Molecular Weight456.49 g/mol
Exact Mass456.12
IUPAC Name[(2S)-2-(4,5-difluoro-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[5-(3-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone
SMILESCc1nc(C(=O)N2CCC[C@@]2(C)c2nc3c(F)c(F)ccc3[nH]2)c(-c2cccc(F)c2)s1
InChIInChI=1S/C23H19F3N4OS/c1-12-27-19(20(32-12)13-5-3-6-14(24)11-13)21(31)30-10-4-9-23(30,2)22-28-16-8-7-15(25)17(26)18(16)29-22/h3,5-8,11H,4,9-10H2,1-2H3,(H,28,29)/t23-/m0/s1
InChIKeySNKGEZBFYZEDDZ-QHCPKHFHSA-N
XLogP5.56
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.49
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-(4,5-difluoro-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[5-(3-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone?
The IUPAC name of [(2S)-2-(4,5-difluoro-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[5-(3-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone (CID 118127078) is [(2S)-2-(4,5-difluoro-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[5-(3-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone.
What is the SMILES notation for [(2S)-2-(4,5-difluoro-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[5-(3-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone?
The canonical SMILES for [(2S)-2-(4,5-difluoro-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[5-(3-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone is Cc1nc(C(=O)N2CCC[C@@]2(C)c2nc3c(F)c(F)ccc3[nH]2)c(-c2cccc(F)c2)s1.
What is the InChIKey of [(2S)-2-(4,5-difluoro-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[5-(3-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone?
The InChIKey is SNKGEZBFYZEDDZ-QHCPKHFHSA-N. The full InChI is InChI=1S/C23H19F3N4OS/c1-12-27-19(20(32-12)13-5-3-6-14(24)11-13)21(31)30-10-4-9-23(30,2)22-28-16-8-7-15(25)17(26)18(16)29-22/h3,5-8,11H,4,9-10H2,1-2H3,(H,28,29)/t23-/m0/s1.
What are the key properties of [(2S)-2-(4,5-difluoro-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[5-(3-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone?
[(2S)-2-(4,5-difluoro-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[5-(3-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone has a molecular weight of 456.49 g/mol, XLogP of 5.56, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-(4,5-difluoro-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[5-(3-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone is sourced from PubChem (CID 118127078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).