[(3R)-3-aminopiperidin-1-yl]-[5-chloro-1-(7-chloro-2-methylindazol-5-yl)-2-(3-fluoro-4-isocyanophenyl)imidazol-4-yl]methanone

C24H20Cl2FN7O — CID 140909827

About [(3R)-3-aminopiperidin-1-yl]-[5-chloro-1-(7-chloro-2-methylindazol-5-yl)-2-(3-fluoro-4-isocyanophenyl)imidazol-4-yl]methanone

[(3R)-3-aminopiperidin-1-yl]-[5-chloro-1-(7-chloro-2-methylindazol-5-yl)-2-(3-fluoro-4-isocyanophenyl)imidazol-4-yl]methanone (PubChem CID 140909827) has the molecular formula C24H20Cl2FN7O and a molecular weight of 512.38 g/mol. Its IUPAC name is [(3R)-3-aminopiperidin-1-yl]-[5-chloro-1-(7-chloro-2-methylindazol-5-yl)-2-(3-fluoro-4-isocyanophenyl)imidazol-4-yl]methanone.

Molecular Properties

• Compound Name: [(3R)-3-aminopiperidin-1-yl]-[5-chloro-1-(7-chloro-2-methylindazol-5-yl)-2-(3-fluoro-4-isocyanophenyl)imidazol-4-yl]methanone
• PubChem CID: 140909827
• Molecular Formula: C24H20Cl2FN7O
• Molecular Weight: 512.38 g/mol
• Exact Mass: 511.11
• IUPAC Name: [(3R)-3-aminopiperidin-1-yl]-[5-chloro-1-(7-chloro-2-methylindazol-5-yl)-2-(3-fluoro-4-isocyanophenyl)imidazol-4-yl]methanone
• SMILES: [C-]#[N+]c1ccc(-c2nc(C(=O)N3CCC[C@@H](N)C3)c(Cl)n2-c2cc(Cl)c3nn(C)cc3c2)cc1F
• InChI: InChI=1S/C24H20Cl2FN7O/c1-29-19-6-5-13(9-18(19)27)23-30-21(24(35)33-7-3-4-15(28)12-33)22(26)34(23)16-8-14-11-32(2)31-20(14)17(25)10-16/h5-6,8-11,15H,3-4,7,12,28H2,2H3/t15-/m1/s1
• InChIKey: KQEDLRBOTLNMQA-OAHLLOKOSA-N
• XLogP: 4.99
• TPSA: 86.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.38
LogP ≤ 5	4.99
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]-[5-chloro-1-(7-chloro-2-methylindazol-5-yl)-2-(3-fluoro-4-isocyanophenyl)imidazol-4-yl]methanone?

The IUPAC name of [(3R)-3-aminopiperidin-1-yl]-[5-chloro-1-(7-chloro-2-methylindazol-5-yl)-2-(3-fluoro-4-isocyanophenyl)imidazol-4-yl]methanone (CID 140909827) is [(3R)-3-aminopiperidin-1-yl]-[5-chloro-1-(7-chloro-2-methylindazol-5-yl)-2-(3-fluoro-4-isocyanophenyl)imidazol-4-yl]methanone.

What is the SMILES notation for [(3R)-3-aminopiperidin-1-yl]-[5-chloro-1-(7-chloro-2-methylindazol-5-yl)-2-(3-fluoro-4-isocyanophenyl)imidazol-4-yl]methanone?

The canonical SMILES for [(3R)-3-aminopiperidin-1-yl]-[5-chloro-1-(7-chloro-2-methylindazol-5-yl)-2-(3-fluoro-4-isocyanophenyl)imidazol-4-yl]methanone is [C-]#[N+]c1ccc(-c2nc(C(=O)N3CCC[C@@H](N)C3)c(Cl)n2-c2cc(Cl)c3nn(C)cc3c2)cc1F.

What is the InChIKey of [(3R)-3-aminopiperidin-1-yl]-[5-chloro-1-(7-chloro-2-methylindazol-5-yl)-2-(3-fluoro-4-isocyanophenyl)imidazol-4-yl]methanone?

The InChIKey is KQEDLRBOTLNMQA-OAHLLOKOSA-N. The full InChI is InChI=1S/C24H20Cl2FN7O/c1-29-19-6-5-13(9-18(19)27)23-30-21(24(35)33-7-3-4-15(28)12-33)22(26)34(23)16-8-14-11-32(2)31-20(14)17(25)10-16/h5-6,8-11,15H,3-4,7,12,28H2,2H3/t15-/m1/s1.

What are the key properties of [(3R)-3-aminopiperidin-1-yl]-[5-chloro-1-(7-chloro-2-methylindazol-5-yl)-2-(3-fluoro-4-isocyanophenyl)imidazol-4-yl]methanone?

[(3R)-3-aminopiperidin-1-yl]-[5-chloro-1-(7-chloro-2-methylindazol-5-yl)-2-(3-fluoro-4-isocyanophenyl)imidazol-4-yl]methanone has a molecular weight of 512.38 g/mol, XLogP of 4.99, 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]-[5-chloro-1-(7-chloro-2-methylindazol-5-yl)-2-(3-fluoro-4-isocyanophenyl)imidazol-4-yl]methanone is sourced from PubChem (CID 140909827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).