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

C24H20ClF2N7O — CID 140910036

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

[(3R)-3-aminopiperidin-1-yl]-[5-chloro-2-(3-fluoro-4-isocyanophenyl)-1-(3-fluoro-2-methylindazol-5-yl)imidazol-4-yl]methanone (PubChem CID 140910036) has the molecular formula C24H20ClF2N7O and a molecular weight of 495.92 g/mol. Its IUPAC name is [(3R)-3-aminopiperidin-1-yl]-[5-chloro-2-(3-fluoro-4-isocyanophenyl)-1-(3-fluoro-2-methylindazol-5-yl)imidazol-4-yl]methanone.

Molecular Properties

• Compound Name: [(3R)-3-aminopiperidin-1-yl]-[5-chloro-2-(3-fluoro-4-isocyanophenyl)-1-(3-fluoro-2-methylindazol-5-yl)imidazol-4-yl]methanone
• PubChem CID: 140910036
• Molecular Formula: C24H20ClF2N7O
• Molecular Weight: 495.92 g/mol
• Exact Mass: 495.14
• IUPAC Name: [(3R)-3-aminopiperidin-1-yl]-[5-chloro-2-(3-fluoro-4-isocyanophenyl)-1-(3-fluoro-2-methylindazol-5-yl)imidazol-4-yl]methanone
• SMILES: [C-]#[N+]c1ccc(-c2nc(C(=O)N3CCC[C@@H](N)C3)c(Cl)n2-c2ccc3nn(C)c(F)c3c2)cc1F
• InChI: InChI=1S/C24H20ClF2N7O/c1-29-19-7-5-13(10-17(19)26)23-30-20(24(35)33-9-3-4-14(28)12-33)21(25)34(23)15-6-8-18-16(11-15)22(27)32(2)31-18/h5-8,10-11,14H,3-4,9,12,28H2,2H3/t14-/m1/s1
• InChIKey: OCULMAWGNNFGAP-CQSZACIVSA-N
• XLogP: 4.47
• 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	495.92
LogP ≤ 5	4.47
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-2-(3-fluoro-4-isocyanophenyl)-1-(3-fluoro-2-methylindazol-5-yl)imidazol-4-yl]methanone?

The IUPAC name of [(3R)-3-aminopiperidin-1-yl]-[5-chloro-2-(3-fluoro-4-isocyanophenyl)-1-(3-fluoro-2-methylindazol-5-yl)imidazol-4-yl]methanone (CID 140910036) is [(3R)-3-aminopiperidin-1-yl]-[5-chloro-2-(3-fluoro-4-isocyanophenyl)-1-(3-fluoro-2-methylindazol-5-yl)imidazol-4-yl]methanone.

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

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

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

The InChIKey is OCULMAWGNNFGAP-CQSZACIVSA-N. The full InChI is InChI=1S/C24H20ClF2N7O/c1-29-19-7-5-13(10-17(19)26)23-30-20(24(35)33-9-3-4-14(28)12-33)21(25)34(23)15-6-8-18-16(11-15)22(27)32(2)31-18/h5-8,10-11,14H,3-4,9,12,28H2,2H3/t14-/m1/s1.

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

[(3R)-3-aminopiperidin-1-yl]-[5-chloro-2-(3-fluoro-4-isocyanophenyl)-1-(3-fluoro-2-methylindazol-5-yl)imidazol-4-yl]methanone has a molecular weight of 495.92 g/mol, XLogP of 4.47, 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-2-(3-fluoro-4-isocyanophenyl)-1-(3-fluoro-2-methylindazol-5-yl)imidazol-4-yl]methanone is sourced from PubChem (CID 140910036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).