[(3S)-3-aminopiperidin-1-yl]-[5-cyclopropyl-2-(3-fluoro-4-isocyanophenyl)-1-(6-methoxy-3-pyridinyl)imidazol-4-yl]methanone

C25H25FN6O2 — CID 140909929

About [(3S)-3-aminopiperidin-1-yl]-[5-cyclopropyl-2-(3-fluoro-4-isocyanophenyl)-1-(6-methoxy-3-pyridinyl)imidazol-4-yl]methanone

[(3S)-3-aminopiperidin-1-yl]-[5-cyclopropyl-2-(3-fluoro-4-isocyanophenyl)-1-(6-methoxy-3-pyridinyl)imidazol-4-yl]methanone (PubChem CID 140909929) has the molecular formula C25H25FN6O2 and a molecular weight of 460.51 g/mol. Its IUPAC name is [(3S)-3-aminopiperidin-1-yl]-[5-cyclopropyl-2-(3-fluoro-4-isocyanophenyl)-1-(6-methoxy-3-pyridinyl)imidazol-4-yl]methanone.

Molecular Properties

• Compound Name: [(3S)-3-aminopiperidin-1-yl]-[5-cyclopropyl-2-(3-fluoro-4-isocyanophenyl)-1-(6-methoxy-3-pyridinyl)imidazol-4-yl]methanone
• PubChem CID: 140909929
• Molecular Formula: C25H25FN6O2
• Molecular Weight: 460.51 g/mol
• Exact Mass: 460.20
• IUPAC Name: [(3S)-3-aminopiperidin-1-yl]-[5-cyclopropyl-2-(3-fluoro-4-isocyanophenyl)-1-(6-methoxy-3-pyridinyl)imidazol-4-yl]methanone
• SMILES: [C-]#[N+]c1ccc(-c2nc(C(=O)N3CCC[C@H](N)C3)c(C3CC3)n2-c2ccc(OC)nc2)cc1F
• InChI: InChI=1S/C25H25FN6O2/c1-28-20-9-7-16(12-19(20)26)24-30-22(25(33)31-11-3-4-17(27)14-31)23(15-5-6-15)32(24)18-8-10-21(34-2)29-13-18/h7-10,12-13,15,17H,3-6,11,14,27H2,2H3/t17-/m0/s1
• InChIKey: AITYXWXBKHBTRA-KRWDZBQOSA-N
• XLogP: 4.07
• TPSA: 90.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	460.51
LogP ≤ 5	4.07
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 [(3S)-3-aminopiperidin-1-yl]-[5-cyclopropyl-2-(3-fluoro-4-isocyanophenyl)-1-(6-methoxy-3-pyridinyl)imidazol-4-yl]methanone?

The IUPAC name of [(3S)-3-aminopiperidin-1-yl]-[5-cyclopropyl-2-(3-fluoro-4-isocyanophenyl)-1-(6-methoxy-3-pyridinyl)imidazol-4-yl]methanone (CID 140909929) is [(3S)-3-aminopiperidin-1-yl]-[5-cyclopropyl-2-(3-fluoro-4-isocyanophenyl)-1-(6-methoxy-3-pyridinyl)imidazol-4-yl]methanone.

What is the SMILES notation for [(3S)-3-aminopiperidin-1-yl]-[5-cyclopropyl-2-(3-fluoro-4-isocyanophenyl)-1-(6-methoxy-3-pyridinyl)imidazol-4-yl]methanone?

The canonical SMILES for [(3S)-3-aminopiperidin-1-yl]-[5-cyclopropyl-2-(3-fluoro-4-isocyanophenyl)-1-(6-methoxy-3-pyridinyl)imidazol-4-yl]methanone is [C-]#[N+]c1ccc(-c2nc(C(=O)N3CCC[C@H](N)C3)c(C3CC3)n2-c2ccc(OC)nc2)cc1F.

What is the InChIKey of [(3S)-3-aminopiperidin-1-yl]-[5-cyclopropyl-2-(3-fluoro-4-isocyanophenyl)-1-(6-methoxy-3-pyridinyl)imidazol-4-yl]methanone?

The InChIKey is AITYXWXBKHBTRA-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H25FN6O2/c1-28-20-9-7-16(12-19(20)26)24-30-22(25(33)31-11-3-4-17(27)14-31)23(15-5-6-15)32(24)18-8-10-21(34-2)29-13-18/h7-10,12-13,15,17H,3-6,11,14,27H2,2H3/t17-/m0/s1.

What are the key properties of [(3S)-3-aminopiperidin-1-yl]-[5-cyclopropyl-2-(3-fluoro-4-isocyanophenyl)-1-(6-methoxy-3-pyridinyl)imidazol-4-yl]methanone?

[(3S)-3-aminopiperidin-1-yl]-[5-cyclopropyl-2-(3-fluoro-4-isocyanophenyl)-1-(6-methoxy-3-pyridinyl)imidazol-4-yl]methanone has a molecular weight of 460.51 g/mol, XLogP of 4.07, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S)-3-aminopiperidin-1-yl]-[5-cyclopropyl-2-(3-fluoro-4-isocyanophenyl)-1-(6-methoxy-3-pyridinyl)imidazol-4-yl]methanone is sourced from PubChem (CID 140909929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).