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

C23H21FN6O2 — CID 118126995

IUPAC[2-fluoro-3-methyl-6-(triazol-2-yl)phenyl]-[(2S)-2-(6-methoxy-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]methanone
SMILESC=C1C[C@@H](c2nc3ccc(OC)cc3[nH]2)N(C(=O)c2c(-n3nccn3)ccc(C)c2F)C1
InChIInChI=1S/C23H21FN6O2/c1-13-10-19(22-27-16-6-5-15(32-3)11-17(16)28-22)29(12-13)23(31)20-18(30-25-8-9-26-30)7-4-14(2)21(20)24/h4-9,11,19H,1,10,12H2,2-3H3,(H,27,28)/t19-/m0/s1
InChIKeySPYDYJFNWACDJI-IBGZPJMESA-N
MW432.46 g/mol
LogP3.74
Rot. Bonds4

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

[2-fluoro-3-methyl-6-(triazol-2-yl)phenyl]-[(2S)-2-(6-methoxy-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]methanone (PubChem CID 118126995) has the molecular formula C23H21FN6O2 and a molecular weight of 432.46 g/mol. Its IUPAC name is [2-fluoro-3-methyl-6-(triazol-2-yl)phenyl]-[(2S)-2-(6-methoxy-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[2-fluoro-3-methyl-6-(triazol-2-yl)phenyl]-[(2S)-2-(6-methoxy-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]methanone
PubChem CID118126995
Molecular FormulaC23H21FN6O2
Molecular Weight432.46 g/mol
Exact Mass432.17
IUPAC Name[2-fluoro-3-methyl-6-(triazol-2-yl)phenyl]-[(2S)-2-(6-methoxy-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]methanone
SMILESC=C1C[C@@H](c2nc3ccc(OC)cc3[nH]2)N(C(=O)c2c(-n3nccn3)ccc(C)c2F)C1
InChIInChI=1S/C23H21FN6O2/c1-13-10-19(22-27-16-6-5-15(32-3)11-17(16)28-22)29(12-13)23(31)20-18(30-25-8-9-26-30)7-4-14(2)21(20)24/h4-9,11,19H,1,10,12H2,2-3H3,(H,27,28)/t19-/m0/s1
InChIKeySPYDYJFNWACDJI-IBGZPJMESA-N
XLogP3.74
TPSA88.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.46
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 [2-fluoro-3-methyl-6-(triazol-2-yl)phenyl]-[(2S)-2-(6-methoxy-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]methanone?
The IUPAC name of [2-fluoro-3-methyl-6-(triazol-2-yl)phenyl]-[(2S)-2-(6-methoxy-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]methanone (CID 118126995) is [2-fluoro-3-methyl-6-(triazol-2-yl)phenyl]-[(2S)-2-(6-methoxy-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]methanone.
What is the SMILES notation for [2-fluoro-3-methyl-6-(triazol-2-yl)phenyl]-[(2S)-2-(6-methoxy-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]methanone?
The canonical SMILES for [2-fluoro-3-methyl-6-(triazol-2-yl)phenyl]-[(2S)-2-(6-methoxy-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]methanone is C=C1C[C@@H](c2nc3ccc(OC)cc3[nH]2)N(C(=O)c2c(-n3nccn3)ccc(C)c2F)C1.
What is the InChIKey of [2-fluoro-3-methyl-6-(triazol-2-yl)phenyl]-[(2S)-2-(6-methoxy-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]methanone?
The InChIKey is SPYDYJFNWACDJI-IBGZPJMESA-N. The full InChI is InChI=1S/C23H21FN6O2/c1-13-10-19(22-27-16-6-5-15(32-3)11-17(16)28-22)29(12-13)23(31)20-18(30-25-8-9-26-30)7-4-14(2)21(20)24/h4-9,11,19H,1,10,12H2,2-3H3,(H,27,28)/t19-/m0/s1.
What are the key properties of [2-fluoro-3-methyl-6-(triazol-2-yl)phenyl]-[(2S)-2-(6-methoxy-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]methanone?
[2-fluoro-3-methyl-6-(triazol-2-yl)phenyl]-[(2S)-2-(6-methoxy-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]methanone has a molecular weight of 432.46 g/mol, XLogP of 3.74, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-fluoro-3-methyl-6-(triazol-2-yl)phenyl]-[(2S)-2-(6-methoxy-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]methanone is sourced from PubChem (CID 118126995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).