[(2S)-2-(4,5-difluoro-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone

C22H20F2N6O — CID 118127178

IUPAC[(2S)-2-(4,5-difluoro-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
SMILESCc1ccc(-n2nccn2)c(C(=O)N2CCC[C@@]2(C)c2nc3c(F)c(F)ccc3[nH]2)c1
InChIInChI=1S/C22H20F2N6O/c1-13-4-7-17(30-25-9-10-26-30)14(12-13)20(31)29-11-3-8-22(29,2)21-27-16-6-5-15(23)18(24)19(16)28-21/h4-7,9-10,12H,3,8,11H2,1-2H3,(H,27,28)/t22-/m0/s1
InChIKeyULGNTJYGFUBGPP-QFIPXVFZSA-N
MW422.44 g/mol
LogP3.88
Rot. Bonds3

About [(2S)-2-(4,5-difluoro-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone

[(2S)-2-(4,5-difluoro-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone (PubChem CID 118127178) has the molecular formula C22H20F2N6O and a molecular weight of 422.44 g/mol. Its IUPAC name is [(2S)-2-(4,5-difluoro-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone.

Molecular Properties

Compound Name[(2S)-2-(4,5-difluoro-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
PubChem CID118127178
Molecular FormulaC22H20F2N6O
Molecular Weight422.44 g/mol
Exact Mass422.17
IUPAC Name[(2S)-2-(4,5-difluoro-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
SMILESCc1ccc(-n2nccn2)c(C(=O)N2CCC[C@@]2(C)c2nc3c(F)c(F)ccc3[nH]2)c1
InChIInChI=1S/C22H20F2N6O/c1-13-4-7-17(30-25-9-10-26-30)14(12-13)20(31)29-11-3-8-22(29,2)21-27-16-6-5-15(23)18(24)19(16)28-21/h4-7,9-10,12H,3,8,11H2,1-2H3,(H,27,28)/t22-/m0/s1
InChIKeyULGNTJYGFUBGPP-QFIPXVFZSA-N
XLogP3.88
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.44
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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-methyl-2-(triazol-2-yl)phenyl]methanone?
The IUPAC name of [(2S)-2-(4,5-difluoro-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone (CID 118127178) is [(2S)-2-(4,5-difluoro-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone.
What is the SMILES notation for [(2S)-2-(4,5-difluoro-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone?
The canonical SMILES for [(2S)-2-(4,5-difluoro-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone is Cc1ccc(-n2nccn2)c(C(=O)N2CCC[C@@]2(C)c2nc3c(F)c(F)ccc3[nH]2)c1.
What is the InChIKey of [(2S)-2-(4,5-difluoro-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone?
The InChIKey is ULGNTJYGFUBGPP-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H20F2N6O/c1-13-4-7-17(30-25-9-10-26-30)14(12-13)20(31)29-11-3-8-22(29,2)21-27-16-6-5-15(23)18(24)19(16)28-21/h4-7,9-10,12H,3,8,11H2,1-2H3,(H,27,28)/t22-/m0/s1.
What are the key properties of [(2S)-2-(4,5-difluoro-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone?
[(2S)-2-(4,5-difluoro-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone has a molecular weight of 422.44 g/mol, XLogP of 3.88, 3 rotatable bonds, 1 hydrogen bond donors, and 5 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-methyl-2-(triazol-2-yl)phenyl]methanone is sourced from PubChem (CID 118127178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).