[(2S)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]-[2-fluoro-6-(triazol-2-yl)phenyl]methanone

C23H21FN6O — CID 118128056

IUPAC[(2S)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]-[2-fluoro-6-(triazol-2-yl)phenyl]methanone
SMILESC=C1C[C@@H](c2nc3cc(C)c(C)cc3[nH]2)N(C(=O)c2c(F)cccc2-n2nccn2)C1
InChIInChI=1S/C23H21FN6O/c1-13-9-20(22-27-17-10-14(2)15(3)11-18(17)28-22)29(12-13)23(31)21-16(24)5-4-6-19(21)30-25-7-8-26-30/h4-8,10-11,20H,1,9,12H2,2-3H3,(H,27,28)/t20-/m0/s1
InChIKeyZYFAPCPVLVCAGT-FQEVSTJZSA-N
MW416.46 g/mol
LogP4.04
Rot. Bonds3

About [(2S)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]-[2-fluoro-6-(triazol-2-yl)phenyl]methanone

[(2S)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]-[2-fluoro-6-(triazol-2-yl)phenyl]methanone (PubChem CID 118128056) has the molecular formula C23H21FN6O and a molecular weight of 416.46 g/mol. Its IUPAC name is [(2S)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]-[2-fluoro-6-(triazol-2-yl)phenyl]methanone.

Molecular Properties

Compound Name[(2S)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]-[2-fluoro-6-(triazol-2-yl)phenyl]methanone
PubChem CID118128056
Molecular FormulaC23H21FN6O
Molecular Weight416.46 g/mol
Exact Mass416.18
IUPAC Name[(2S)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]-[2-fluoro-6-(triazol-2-yl)phenyl]methanone
SMILESC=C1C[C@@H](c2nc3cc(C)c(C)cc3[nH]2)N(C(=O)c2c(F)cccc2-n2nccn2)C1
InChIInChI=1S/C23H21FN6O/c1-13-9-20(22-27-17-10-14(2)15(3)11-18(17)28-22)29(12-13)23(31)21-16(24)5-4-6-19(21)30-25-7-8-26-30/h4-8,10-11,20H,1,9,12H2,2-3H3,(H,27,28)/t20-/m0/s1
InChIKeyZYFAPCPVLVCAGT-FQEVSTJZSA-N
XLogP4.04
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.46
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]-[2-fluoro-6-(triazol-2-yl)phenyl]methanone?
The IUPAC name of [(2S)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]-[2-fluoro-6-(triazol-2-yl)phenyl]methanone (CID 118128056) is [(2S)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]-[2-fluoro-6-(triazol-2-yl)phenyl]methanone.
What is the SMILES notation for [(2S)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]-[2-fluoro-6-(triazol-2-yl)phenyl]methanone?
The canonical SMILES for [(2S)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]-[2-fluoro-6-(triazol-2-yl)phenyl]methanone is C=C1C[C@@H](c2nc3cc(C)c(C)cc3[nH]2)N(C(=O)c2c(F)cccc2-n2nccn2)C1.
What is the InChIKey of [(2S)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]-[2-fluoro-6-(triazol-2-yl)phenyl]methanone?
The InChIKey is ZYFAPCPVLVCAGT-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H21FN6O/c1-13-9-20(22-27-17-10-14(2)15(3)11-18(17)28-22)29(12-13)23(31)21-16(24)5-4-6-19(21)30-25-7-8-26-30/h4-8,10-11,20H,1,9,12H2,2-3H3,(H,27,28)/t20-/m0/s1.
What are the key properties of [(2S)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]-[2-fluoro-6-(triazol-2-yl)phenyl]methanone?
[(2S)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]-[2-fluoro-6-(triazol-2-yl)phenyl]methanone has a molecular weight of 416.46 g/mol, XLogP of 4.04, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]-[2-fluoro-6-(triazol-2-yl)phenyl]methanone is sourced from PubChem (CID 118128056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).