[(3R)-3-aminopiperidin-1-yl]-[2-(3-fluoro-4-isocyanophenyl)-1-(3-fluoro-2-methylindazol-5-yl)-5-methylimidazol-4-yl]methanone

C25H23F2N7O — CID 140909850

About [(3R)-3-aminopiperidin-1-yl]-[2-(3-fluoro-4-isocyanophenyl)-1-(3-fluoro-2-methylindazol-5-yl)-5-methylimidazol-4-yl]methanone

[(3R)-3-aminopiperidin-1-yl]-[2-(3-fluoro-4-isocyanophenyl)-1-(3-fluoro-2-methylindazol-5-yl)-5-methylimidazol-4-yl]methanone (PubChem CID 140909850) has the molecular formula C25H23F2N7O and a molecular weight of 475.50 g/mol. Its IUPAC name is [(3R)-3-aminopiperidin-1-yl]-[2-(3-fluoro-4-isocyanophenyl)-1-(3-fluoro-2-methylindazol-5-yl)-5-methylimidazol-4-yl]methanone.

Molecular Properties

• Compound Name: [(3R)-3-aminopiperidin-1-yl]-[2-(3-fluoro-4-isocyanophenyl)-1-(3-fluoro-2-methylindazol-5-yl)-5-methylimidazol-4-yl]methanone
• PubChem CID: 140909850
• Molecular Formula: C25H23F2N7O
• Molecular Weight: 475.50 g/mol
• Exact Mass: 475.19
• IUPAC Name: [(3R)-3-aminopiperidin-1-yl]-[2-(3-fluoro-4-isocyanophenyl)-1-(3-fluoro-2-methylindazol-5-yl)-5-methylimidazol-4-yl]methanone
• SMILES: [C-]#[N+]c1ccc(-c2nc(C(=O)N3CCC[C@@H](N)C3)c(C)n2-c2ccc3nn(C)c(F)c3c2)cc1F
• InChI: InChI=1S/C25H23F2N7O/c1-14-22(25(35)33-10-4-5-16(28)13-33)30-24(15-6-8-21(29-2)19(26)11-15)34(14)17-7-9-20-18(12-17)23(27)32(3)31-20/h6-9,11-12,16H,4-5,10,13,28H2,1,3H3/t16-/m1/s1
• InChIKey: NIZVWWPEAKMXNC-MRXNPFEDSA-N
• XLogP: 4.13
• TPSA: 86.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	475.50
LogP ≤ 5	4.13
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 [(3R)-3-aminopiperidin-1-yl]-[2-(3-fluoro-4-isocyanophenyl)-1-(3-fluoro-2-methylindazol-5-yl)-5-methylimidazol-4-yl]methanone?

The IUPAC name of [(3R)-3-aminopiperidin-1-yl]-[2-(3-fluoro-4-isocyanophenyl)-1-(3-fluoro-2-methylindazol-5-yl)-5-methylimidazol-4-yl]methanone (CID 140909850) is [(3R)-3-aminopiperidin-1-yl]-[2-(3-fluoro-4-isocyanophenyl)-1-(3-fluoro-2-methylindazol-5-yl)-5-methylimidazol-4-yl]methanone.

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

The canonical SMILES for [(3R)-3-aminopiperidin-1-yl]-[2-(3-fluoro-4-isocyanophenyl)-1-(3-fluoro-2-methylindazol-5-yl)-5-methylimidazol-4-yl]methanone is [C-]#[N+]c1ccc(-c2nc(C(=O)N3CCC[C@@H](N)C3)c(C)n2-c2ccc3nn(C)c(F)c3c2)cc1F.

What is the InChIKey of [(3R)-3-aminopiperidin-1-yl]-[2-(3-fluoro-4-isocyanophenyl)-1-(3-fluoro-2-methylindazol-5-yl)-5-methylimidazol-4-yl]methanone?

The InChIKey is NIZVWWPEAKMXNC-MRXNPFEDSA-N. The full InChI is InChI=1S/C25H23F2N7O/c1-14-22(25(35)33-10-4-5-16(28)13-33)30-24(15-6-8-21(29-2)19(26)11-15)34(14)17-7-9-20-18(12-17)23(27)32(3)31-20/h6-9,11-12,16H,4-5,10,13,28H2,1,3H3/t16-/m1/s1.

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

[(3R)-3-aminopiperidin-1-yl]-[2-(3-fluoro-4-isocyanophenyl)-1-(3-fluoro-2-methylindazol-5-yl)-5-methylimidazol-4-yl]methanone has a molecular weight of 475.50 g/mol, XLogP of 4.13, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-3-aminopiperidin-1-yl]-[2-(3-fluoro-4-isocyanophenyl)-1-(3-fluoro-2-methylindazol-5-yl)-5-methylimidazol-4-yl]methanone is sourced from PubChem (CID 140909850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).