[(2S)-2-(6-tert-butyl-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]-[2-fluoro-3-methoxy-6-(triazol-2-yl)phenyl]methanone

C26H27FN6O2 — CID 118127626

IUPAC[(2S)-2-(6-tert-butyl-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]-[2-fluoro-3-methoxy-6-(triazol-2-yl)phenyl]methanone
SMILESC=C1C[C@@H](c2nc3ccc(C(C)(C)C)cc3[nH]2)N(C(=O)c2c(-n3nccn3)ccc(OC)c2F)C1
InChIInChI=1S/C26H27FN6O2/c1-15-12-20(24-30-17-7-6-16(26(2,3)4)13-18(17)31-24)32(14-15)25(34)22-19(33-28-10-11-29-33)8-9-21(35-5)23(22)27/h6-11,13,20H,1,12,14H2,2-5H3,(H,30,31)/t20-/m0/s1
InChIKeyHLQDQGXSQBXUBX-FQEVSTJZSA-N
MW474.54 g/mol
LogP4.73
Rot. Bonds4

About [(2S)-2-(6-tert-butyl-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]-[2-fluoro-3-methoxy-6-(triazol-2-yl)phenyl]methanone

[(2S)-2-(6-tert-butyl-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]-[2-fluoro-3-methoxy-6-(triazol-2-yl)phenyl]methanone (PubChem CID 118127626) has the molecular formula C26H27FN6O2 and a molecular weight of 474.54 g/mol. Its IUPAC name is [(2S)-2-(6-tert-butyl-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]-[2-fluoro-3-methoxy-6-(triazol-2-yl)phenyl]methanone.

Molecular Properties

Compound Name[(2S)-2-(6-tert-butyl-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]-[2-fluoro-3-methoxy-6-(triazol-2-yl)phenyl]methanone
PubChem CID118127626
Molecular FormulaC26H27FN6O2
Molecular Weight474.54 g/mol
Exact Mass474.22
IUPAC Name[(2S)-2-(6-tert-butyl-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]-[2-fluoro-3-methoxy-6-(triazol-2-yl)phenyl]methanone
SMILESC=C1C[C@@H](c2nc3ccc(C(C)(C)C)cc3[nH]2)N(C(=O)c2c(-n3nccn3)ccc(OC)c2F)C1
InChIInChI=1S/C26H27FN6O2/c1-15-12-20(24-30-17-7-6-16(26(2,3)4)13-18(17)31-24)32(14-15)25(34)22-19(33-28-10-11-29-33)8-9-21(35-5)23(22)27/h6-11,13,20H,1,12,14H2,2-5H3,(H,30,31)/t20-/m0/s1
InChIKeyHLQDQGXSQBXUBX-FQEVSTJZSA-N
XLogP4.73
TPSA88.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.54
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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]-[2-fluoro-3-methoxy-6-(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]-[2-fluoro-3-methoxy-6-(triazol-2-yl)phenyl]methanone?
The IUPAC name of [(2S)-2-(6-tert-butyl-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]-[2-fluoro-3-methoxy-6-(triazol-2-yl)phenyl]methanone (CID 118127626) is [(2S)-2-(6-tert-butyl-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]-[2-fluoro-3-methoxy-6-(triazol-2-yl)phenyl]methanone.
What is the SMILES notation for [(2S)-2-(6-tert-butyl-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]-[2-fluoro-3-methoxy-6-(triazol-2-yl)phenyl]methanone?
The canonical SMILES for [(2S)-2-(6-tert-butyl-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]-[2-fluoro-3-methoxy-6-(triazol-2-yl)phenyl]methanone is C=C1C[C@@H](c2nc3ccc(C(C)(C)C)cc3[nH]2)N(C(=O)c2c(-n3nccn3)ccc(OC)c2F)C1.
What is the InChIKey of [(2S)-2-(6-tert-butyl-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]-[2-fluoro-3-methoxy-6-(triazol-2-yl)phenyl]methanone?
The InChIKey is HLQDQGXSQBXUBX-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H27FN6O2/c1-15-12-20(24-30-17-7-6-16(26(2,3)4)13-18(17)31-24)32(14-15)25(34)22-19(33-28-10-11-29-33)8-9-21(35-5)23(22)27/h6-11,13,20H,1,12,14H2,2-5H3,(H,30,31)/t20-/m0/s1.
What are the key properties of [(2S)-2-(6-tert-butyl-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]-[2-fluoro-3-methoxy-6-(triazol-2-yl)phenyl]methanone?
[(2S)-2-(6-tert-butyl-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]-[2-fluoro-3-methoxy-6-(triazol-2-yl)phenyl]methanone has a molecular weight of 474.54 g/mol, XLogP of 4.73, 4 rotatable bonds, 1 hydrogen bond donors, and 6 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]-[2-fluoro-3-methoxy-6-(triazol-2-yl)phenyl]methanone is sourced from PubChem (CID 118127626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).