[1-(3,7-difluoro-2-methylindazol-5-yl)-2-(3-fluoro-4-isocyanophenyl)-5-methylimidazol-4-yl]-[(3R)-3-(methylamino)piperidin-1-yl]methanone

C26H24F3N7O — CID 140909848

About [1-(3,7-difluoro-2-methylindazol-5-yl)-2-(3-fluoro-4-isocyanophenyl)-5-methylimidazol-4-yl]-[(3R)-3-(methylamino)piperidin-1-yl]methanone

[1-(3,7-difluoro-2-methylindazol-5-yl)-2-(3-fluoro-4-isocyanophenyl)-5-methylimidazol-4-yl]-[(3R)-3-(methylamino)piperidin-1-yl]methanone (PubChem CID 140909848) has the molecular formula C26H24F3N7O and a molecular weight of 507.52 g/mol. Its IUPAC name is [1-(3,7-difluoro-2-methylindazol-5-yl)-2-(3-fluoro-4-isocyanophenyl)-5-methylimidazol-4-yl]-[(3R)-3-(methylamino)piperidin-1-yl]methanone.

Molecular Properties

• Compound Name: [1-(3,7-difluoro-2-methylindazol-5-yl)-2-(3-fluoro-4-isocyanophenyl)-5-methylimidazol-4-yl]-[(3R)-3-(methylamino)piperidin-1-yl]methanone
• PubChem CID: 140909848
• Molecular Formula: C26H24F3N7O
• Molecular Weight: 507.52 g/mol
• Exact Mass: 507.20
• IUPAC Name: [1-(3,7-difluoro-2-methylindazol-5-yl)-2-(3-fluoro-4-isocyanophenyl)-5-methylimidazol-4-yl]-[(3R)-3-(methylamino)piperidin-1-yl]methanone
• SMILES: [C-]#[N+]c1ccc(-c2nc(C(=O)N3CCC[C@@H](NC)C3)c(C)n2-c2cc(F)c3nn(C)c(F)c3c2)cc1F
• InChI: InChI=1S/C26H24F3N7O/c1-14-22(26(37)35-9-5-6-16(13-35)30-2)32-25(15-7-8-21(31-3)19(27)10-15)36(14)17-11-18-23(20(28)12-17)33-34(4)24(18)29/h7-8,10-12,16,30H,5-6,9,13H2,1-2,4H3/t16-/m1/s1
• InChIKey: OXPUYTOOJHSAMV-MRXNPFEDSA-N
• XLogP: 4.53
• 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	507.52
LogP ≤ 5	4.53
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-(3,7-difluoro-2-methylindazol-5-yl)-2-(3-fluoro-4-isocyanophenyl)-5-methylimidazol-4-yl]-[(3R)-3-(methylamino)piperidin-1-yl]methanone?

The IUPAC name of [1-(3,7-difluoro-2-methylindazol-5-yl)-2-(3-fluoro-4-isocyanophenyl)-5-methylimidazol-4-yl]-[(3R)-3-(methylamino)piperidin-1-yl]methanone (CID 140909848) is [1-(3,7-difluoro-2-methylindazol-5-yl)-2-(3-fluoro-4-isocyanophenyl)-5-methylimidazol-4-yl]-[(3R)-3-(methylamino)piperidin-1-yl]methanone.

What is the SMILES notation for [1-(3,7-difluoro-2-methylindazol-5-yl)-2-(3-fluoro-4-isocyanophenyl)-5-methylimidazol-4-yl]-[(3R)-3-(methylamino)piperidin-1-yl]methanone?

The canonical SMILES for [1-(3,7-difluoro-2-methylindazol-5-yl)-2-(3-fluoro-4-isocyanophenyl)-5-methylimidazol-4-yl]-[(3R)-3-(methylamino)piperidin-1-yl]methanone is [C-]#[N+]c1ccc(-c2nc(C(=O)N3CCC[C@@H](NC)C3)c(C)n2-c2cc(F)c3nn(C)c(F)c3c2)cc1F.

What is the InChIKey of [1-(3,7-difluoro-2-methylindazol-5-yl)-2-(3-fluoro-4-isocyanophenyl)-5-methylimidazol-4-yl]-[(3R)-3-(methylamino)piperidin-1-yl]methanone?

The InChIKey is OXPUYTOOJHSAMV-MRXNPFEDSA-N. The full InChI is InChI=1S/C26H24F3N7O/c1-14-22(26(37)35-9-5-6-16(13-35)30-2)32-25(15-7-8-21(31-3)19(27)10-15)36(14)17-11-18-23(20(28)12-17)33-34(4)24(18)29/h7-8,10-12,16,30H,5-6,9,13H2,1-2,4H3/t16-/m1/s1.

What are the key properties of [1-(3,7-difluoro-2-methylindazol-5-yl)-2-(3-fluoro-4-isocyanophenyl)-5-methylimidazol-4-yl]-[(3R)-3-(methylamino)piperidin-1-yl]methanone?

[1-(3,7-difluoro-2-methylindazol-5-yl)-2-(3-fluoro-4-isocyanophenyl)-5-methylimidazol-4-yl]-[(3R)-3-(methylamino)piperidin-1-yl]methanone has a molecular weight of 507.52 g/mol, XLogP of 4.53, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [1-(3,7-difluoro-2-methylindazol-5-yl)-2-(3-fluoro-4-isocyanophenyl)-5-methylimidazol-4-yl]-[(3R)-3-(methylamino)piperidin-1-yl]methanone is sourced from PubChem (CID 140909848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).