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

C25H25FN6O — CID 118128235

IUPAC[(2S)-2-(6-tert-butyl-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]-[5-fluoro-2-(triazol-2-yl)phenyl]methanone
SMILESC=C1C[C@@H](c2nc3ccc(C(C)(C)C)cc3[nH]2)N(C(=O)c2cc(F)ccc2-n2nccn2)C1
InChIInChI=1S/C25H25FN6O/c1-15-11-22(23-29-19-7-5-16(25(2,3)4)12-20(19)30-23)31(14-15)24(33)18-13-17(26)6-8-21(18)32-27-9-10-28-32/h5-10,12-13,22H,1,11,14H2,2-4H3,(H,29,30)/t22-/m0/s1
InChIKeyPYJNVMZDALNWIQ-QFIPXVFZSA-N
MW444.51 g/mol
LogP4.72
Rot. Bonds3

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

[(2S)-2-(6-tert-butyl-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]-[5-fluoro-2-(triazol-2-yl)phenyl]methanone (PubChem CID 118128235) has the molecular formula C25H25FN6O and a molecular weight of 444.51 g/mol. Its IUPAC name is [(2S)-2-(6-tert-butyl-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]-[5-fluoro-2-(triazol-2-yl)phenyl]methanone.

Molecular Properties

Compound Name[(2S)-2-(6-tert-butyl-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]-[5-fluoro-2-(triazol-2-yl)phenyl]methanone
PubChem CID118128235
Molecular FormulaC25H25FN6O
Molecular Weight444.51 g/mol
Exact Mass444.21
IUPAC Name[(2S)-2-(6-tert-butyl-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]-[5-fluoro-2-(triazol-2-yl)phenyl]methanone
SMILESC=C1C[C@@H](c2nc3ccc(C(C)(C)C)cc3[nH]2)N(C(=O)c2cc(F)ccc2-n2nccn2)C1
InChIInChI=1S/C25H25FN6O/c1-15-11-22(23-29-19-7-5-16(25(2,3)4)12-20(19)30-23)31(14-15)24(33)18-13-17(26)6-8-21(18)32-27-9-10-28-32/h5-10,12-13,22H,1,11,14H2,2-4H3,(H,29,30)/t22-/m0/s1
InChIKeyPYJNVMZDALNWIQ-QFIPXVFZSA-N
XLogP4.72
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.51
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(2S)-2-(6-tert-butyl-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]-[5-fluoro-2-(triazol-2-yl)phenyl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-(6-tert-butyl-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]-[5-fluoro-2-(triazol-2-yl)phenyl]methanone?
The IUPAC name of [(2S)-2-(6-tert-butyl-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]-[5-fluoro-2-(triazol-2-yl)phenyl]methanone (CID 118128235) is [(2S)-2-(6-tert-butyl-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]-[5-fluoro-2-(triazol-2-yl)phenyl]methanone.
What is the SMILES notation for [(2S)-2-(6-tert-butyl-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]-[5-fluoro-2-(triazol-2-yl)phenyl]methanone?
The canonical SMILES for [(2S)-2-(6-tert-butyl-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]-[5-fluoro-2-(triazol-2-yl)phenyl]methanone is C=C1C[C@@H](c2nc3ccc(C(C)(C)C)cc3[nH]2)N(C(=O)c2cc(F)ccc2-n2nccn2)C1.
What is the InChIKey of [(2S)-2-(6-tert-butyl-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]-[5-fluoro-2-(triazol-2-yl)phenyl]methanone?
The InChIKey is PYJNVMZDALNWIQ-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H25FN6O/c1-15-11-22(23-29-19-7-5-16(25(2,3)4)12-20(19)30-23)31(14-15)24(33)18-13-17(26)6-8-21(18)32-27-9-10-28-32/h5-10,12-13,22H,1,11,14H2,2-4H3,(H,29,30)/t22-/m0/s1.
What are the key properties of [(2S)-2-(6-tert-butyl-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]-[5-fluoro-2-(triazol-2-yl)phenyl]methanone?
[(2S)-2-(6-tert-butyl-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]-[5-fluoro-2-(triazol-2-yl)phenyl]methanone has a molecular weight of 444.51 g/mol, XLogP of 4.72, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-(6-tert-butyl-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]-[5-fluoro-2-(triazol-2-yl)phenyl]methanone is sourced from PubChem (CID 118128235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).