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

C22H18F4N6O2 — CID 140910087

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

[(3S)-3-aminopyrrolidin-1-yl]-[2-(3-fluoro-4-isocyanophenyl)-1-(6-methoxy-3-pyridinyl)-5-(trifluoromethyl)imidazol-4-yl]methanone (PubChem CID 140910087) has the molecular formula C22H18F4N6O2 and a molecular weight of 474.42 g/mol. Its IUPAC name is [(3S)-3-aminopyrrolidin-1-yl]-[2-(3-fluoro-4-isocyanophenyl)-1-(6-methoxy-3-pyridinyl)-5-(trifluoromethyl)imidazol-4-yl]methanone.

Molecular Properties

• Compound Name: [(3S)-3-aminopyrrolidin-1-yl]-[2-(3-fluoro-4-isocyanophenyl)-1-(6-methoxy-3-pyridinyl)-5-(trifluoromethyl)imidazol-4-yl]methanone
• PubChem CID: 140910087
• Molecular Formula: C22H18F4N6O2
• Molecular Weight: 474.42 g/mol
• Exact Mass: 474.14
• IUPAC Name: [(3S)-3-aminopyrrolidin-1-yl]-[2-(3-fluoro-4-isocyanophenyl)-1-(6-methoxy-3-pyridinyl)-5-(trifluoromethyl)imidazol-4-yl]methanone
• SMILES: [C-]#[N+]c1ccc(-c2nc(C(=O)N3CC[C@H](N)C3)c(C(F)(F)F)n2-c2ccc(OC)nc2)cc1F
• InChI: InChI=1S/C22H18F4N6O2/c1-28-16-5-3-12(9-15(16)23)20-30-18(21(33)31-8-7-13(27)11-31)19(22(24,25)26)32(20)14-4-6-17(34-2)29-10-14/h3-6,9-10,13H,7-8,11,27H2,2H3/t13-/m0/s1
• InChIKey: OAWMKQQHLZLSBP-ZDUSSCGKSA-N
• XLogP: 3.82
• TPSA: 90.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	474.42
LogP ≤ 5	3.82
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-aminopyrrolidin-1-yl]-[2-(3-fluoro-4-isocyanophenyl)-1-(6-methoxy-3-pyridinyl)-5-(trifluoromethyl)imidazol-4-yl]methanone?

The IUPAC name of [(3S)-3-aminopyrrolidin-1-yl]-[2-(3-fluoro-4-isocyanophenyl)-1-(6-methoxy-3-pyridinyl)-5-(trifluoromethyl)imidazol-4-yl]methanone (CID 140910087) is [(3S)-3-aminopyrrolidin-1-yl]-[2-(3-fluoro-4-isocyanophenyl)-1-(6-methoxy-3-pyridinyl)-5-(trifluoromethyl)imidazol-4-yl]methanone.

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

The canonical SMILES for [(3S)-3-aminopyrrolidin-1-yl]-[2-(3-fluoro-4-isocyanophenyl)-1-(6-methoxy-3-pyridinyl)-5-(trifluoromethyl)imidazol-4-yl]methanone is [C-]#[N+]c1ccc(-c2nc(C(=O)N3CC[C@H](N)C3)c(C(F)(F)F)n2-c2ccc(OC)nc2)cc1F.

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

The InChIKey is OAWMKQQHLZLSBP-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H18F4N6O2/c1-28-16-5-3-12(9-15(16)23)20-30-18(21(33)31-8-7-13(27)11-31)19(22(24,25)26)32(20)14-4-6-17(34-2)29-10-14/h3-6,9-10,13H,7-8,11,27H2,2H3/t13-/m0/s1.

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

[(3S)-3-aminopyrrolidin-1-yl]-[2-(3-fluoro-4-isocyanophenyl)-1-(6-methoxy-3-pyridinyl)-5-(trifluoromethyl)imidazol-4-yl]methanone has a molecular weight of 474.42 g/mol, XLogP of 3.82, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S)-3-aminopyrrolidin-1-yl]-[2-(3-fluoro-4-isocyanophenyl)-1-(6-methoxy-3-pyridinyl)-5-(trifluoromethyl)imidazol-4-yl]methanone is sourced from PubChem (CID 140910087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).