[(2S)-2-(6-bromo-4,5-dimethyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[5-(3,5-difluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone

C25H23BrF2N4OS — CID 118127399

IUPAC[(2S)-2-(6-bromo-4,5-dimethyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[5-(3,5-difluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone
SMILESCc1nc(C(=O)N2CCC[C@@]2(C)c2nc3c(C)c(C)c(Br)cc3[nH]2)c(-c2cc(F)cc(F)c2)s1
InChIInChI=1S/C25H23BrF2N4OS/c1-12-13(2)20-19(11-18(12)26)30-24(31-20)25(4)6-5-7-32(25)23(33)21-22(34-14(3)29-21)15-8-16(27)10-17(28)9-15/h8-11H,5-7H2,1-4H3,(H,30,31)/t25-/m0/s1
InChIKeyLOYYUSOWAAROMT-VWLOTQADSA-N
MW545.45 g/mol
LogP6.80
Rot. Bonds3

About [(2S)-2-(6-bromo-4,5-dimethyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[5-(3,5-difluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone

[(2S)-2-(6-bromo-4,5-dimethyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[5-(3,5-difluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone (PubChem CID 118127399) has the molecular formula C25H23BrF2N4OS and a molecular weight of 545.45 g/mol. Its IUPAC name is [(2S)-2-(6-bromo-4,5-dimethyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[5-(3,5-difluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone.

Molecular Properties

Compound Name[(2S)-2-(6-bromo-4,5-dimethyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[5-(3,5-difluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone
PubChem CID118127399
Molecular FormulaC25H23BrF2N4OS
Molecular Weight545.45 g/mol
Exact Mass544.07
IUPAC Name[(2S)-2-(6-bromo-4,5-dimethyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[5-(3,5-difluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone
SMILESCc1nc(C(=O)N2CCC[C@@]2(C)c2nc3c(C)c(C)c(Br)cc3[nH]2)c(-c2cc(F)cc(F)c2)s1
InChIInChI=1S/C25H23BrF2N4OS/c1-12-13(2)20-19(11-18(12)26)30-24(31-20)25(4)6-5-7-32(25)23(33)21-22(34-14(3)29-21)15-8-16(27)10-17(28)9-15/h8-11H,5-7H2,1-4H3,(H,30,31)/t25-/m0/s1
InChIKeyLOYYUSOWAAROMT-VWLOTQADSA-N
XLogP6.80
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.45
LogP ≤ 56.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-(6-bromo-4,5-dimethyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[5-(3,5-difluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone?
The IUPAC name of [(2S)-2-(6-bromo-4,5-dimethyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[5-(3,5-difluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone (CID 118127399) is [(2S)-2-(6-bromo-4,5-dimethyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[5-(3,5-difluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone.
What is the SMILES notation for [(2S)-2-(6-bromo-4,5-dimethyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[5-(3,5-difluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone?
The canonical SMILES for [(2S)-2-(6-bromo-4,5-dimethyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[5-(3,5-difluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone is Cc1nc(C(=O)N2CCC[C@@]2(C)c2nc3c(C)c(C)c(Br)cc3[nH]2)c(-c2cc(F)cc(F)c2)s1.
What is the InChIKey of [(2S)-2-(6-bromo-4,5-dimethyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[5-(3,5-difluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone?
The InChIKey is LOYYUSOWAAROMT-VWLOTQADSA-N. The full InChI is InChI=1S/C25H23BrF2N4OS/c1-12-13(2)20-19(11-18(12)26)30-24(31-20)25(4)6-5-7-32(25)23(33)21-22(34-14(3)29-21)15-8-16(27)10-17(28)9-15/h8-11H,5-7H2,1-4H3,(H,30,31)/t25-/m0/s1.
What are the key properties of [(2S)-2-(6-bromo-4,5-dimethyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[5-(3,5-difluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone?
[(2S)-2-(6-bromo-4,5-dimethyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[5-(3,5-difluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone has a molecular weight of 545.45 g/mol, XLogP of 6.80, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-(6-bromo-4,5-dimethyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[5-(3,5-difluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone is sourced from PubChem (CID 118127399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).