[1-(6-fluoro-2,3-dimethylindazol-5-yl)-2-(3-fluoro-4-isocyanophenyl)-5-methylimidazol-4-yl]-[(3S)-3-(methylamino)piperidin-1-yl]methanone

C27H27F2N7O — CID 140910093

About [1-(6-fluoro-2,3-dimethylindazol-5-yl)-2-(3-fluoro-4-isocyanophenyl)-5-methylimidazol-4-yl]-[(3S)-3-(methylamino)piperidin-1-yl]methanone

[1-(6-fluoro-2,3-dimethylindazol-5-yl)-2-(3-fluoro-4-isocyanophenyl)-5-methylimidazol-4-yl]-[(3S)-3-(methylamino)piperidin-1-yl]methanone (PubChem CID 140910093) has the molecular formula C27H27F2N7O and a molecular weight of 503.56 g/mol. Its IUPAC name is [1-(6-fluoro-2,3-dimethylindazol-5-yl)-2-(3-fluoro-4-isocyanophenyl)-5-methylimidazol-4-yl]-[(3S)-3-(methylamino)piperidin-1-yl]methanone.

Molecular Properties

• Compound Name: [1-(6-fluoro-2,3-dimethylindazol-5-yl)-2-(3-fluoro-4-isocyanophenyl)-5-methylimidazol-4-yl]-[(3S)-3-(methylamino)piperidin-1-yl]methanone
• PubChem CID: 140910093
• Molecular Formula: C27H27F2N7O
• Molecular Weight: 503.56 g/mol
• Exact Mass: 503.22
• IUPAC Name: [1-(6-fluoro-2,3-dimethylindazol-5-yl)-2-(3-fluoro-4-isocyanophenyl)-5-methylimidazol-4-yl]-[(3S)-3-(methylamino)piperidin-1-yl]methanone
• SMILES: [C-]#[N+]c1ccc(-c2nc(C(=O)N3CCC[C@H](NC)C3)c(C)n2-c2cc3c(C)n(C)nc3cc2F)cc1F
• InChI: InChI=1S/C27H27F2N7O/c1-15-19-12-24(21(29)13-23(19)33-34(15)5)36-16(2)25(27(37)35-10-6-7-18(14-35)30-3)32-26(36)17-8-9-22(31-4)20(28)11-17/h8-9,11-13,18,30H,6-7,10,14H2,1-3,5H3/t18-/m0/s1
• InChIKey: HIZVONMYKBYTBV-SFHVURJKSA-N
• XLogP: 4.70
• TPSA: 72.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.56
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-(6-fluoro-2,3-dimethylindazol-5-yl)-2-(3-fluoro-4-isocyanophenyl)-5-methylimidazol-4-yl]-[(3S)-3-(methylamino)piperidin-1-yl]methanone?

The IUPAC name of [1-(6-fluoro-2,3-dimethylindazol-5-yl)-2-(3-fluoro-4-isocyanophenyl)-5-methylimidazol-4-yl]-[(3S)-3-(methylamino)piperidin-1-yl]methanone (CID 140910093) is [1-(6-fluoro-2,3-dimethylindazol-5-yl)-2-(3-fluoro-4-isocyanophenyl)-5-methylimidazol-4-yl]-[(3S)-3-(methylamino)piperidin-1-yl]methanone.

What is the SMILES notation for [1-(6-fluoro-2,3-dimethylindazol-5-yl)-2-(3-fluoro-4-isocyanophenyl)-5-methylimidazol-4-yl]-[(3S)-3-(methylamino)piperidin-1-yl]methanone?

The canonical SMILES for [1-(6-fluoro-2,3-dimethylindazol-5-yl)-2-(3-fluoro-4-isocyanophenyl)-5-methylimidazol-4-yl]-[(3S)-3-(methylamino)piperidin-1-yl]methanone is [C-]#[N+]c1ccc(-c2nc(C(=O)N3CCC[C@H](NC)C3)c(C)n2-c2cc3c(C)n(C)nc3cc2F)cc1F.

What is the InChIKey of [1-(6-fluoro-2,3-dimethylindazol-5-yl)-2-(3-fluoro-4-isocyanophenyl)-5-methylimidazol-4-yl]-[(3S)-3-(methylamino)piperidin-1-yl]methanone?

The InChIKey is HIZVONMYKBYTBV-SFHVURJKSA-N. The full InChI is InChI=1S/C27H27F2N7O/c1-15-19-12-24(21(29)13-23(19)33-34(15)5)36-16(2)25(27(37)35-10-6-7-18(14-35)30-3)32-26(36)17-8-9-22(31-4)20(28)11-17/h8-9,11-13,18,30H,6-7,10,14H2,1-3,5H3/t18-/m0/s1.

What are the key properties of [1-(6-fluoro-2,3-dimethylindazol-5-yl)-2-(3-fluoro-4-isocyanophenyl)-5-methylimidazol-4-yl]-[(3S)-3-(methylamino)piperidin-1-yl]methanone?

[1-(6-fluoro-2,3-dimethylindazol-5-yl)-2-(3-fluoro-4-isocyanophenyl)-5-methylimidazol-4-yl]-[(3S)-3-(methylamino)piperidin-1-yl]methanone has a molecular weight of 503.56 g/mol, XLogP of 4.70, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [1-(6-fluoro-2,3-dimethylindazol-5-yl)-2-(3-fluoro-4-isocyanophenyl)-5-methylimidazol-4-yl]-[(3S)-3-(methylamino)piperidin-1-yl]methanone is sourced from PubChem (CID 140910093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).