[(3R)-3-aminopyrrolidin-1-yl]-[2-(3-fluoro-4-isocyanophenyl)-1-(4-methoxyphenyl)-5-(trifluoromethyl)imidazol-4-yl]methanone

C23H19F4N5O2 — CID 140909894

About [(3R)-3-aminopyrrolidin-1-yl]-[2-(3-fluoro-4-isocyanophenyl)-1-(4-methoxyphenyl)-5-(trifluoromethyl)imidazol-4-yl]methanone

[(3R)-3-aminopyrrolidin-1-yl]-[2-(3-fluoro-4-isocyanophenyl)-1-(4-methoxyphenyl)-5-(trifluoromethyl)imidazol-4-yl]methanone (PubChem CID 140909894) has the molecular formula C23H19F4N5O2 and a molecular weight of 473.43 g/mol. Its IUPAC name is [(3R)-3-aminopyrrolidin-1-yl]-[2-(3-fluoro-4-isocyanophenyl)-1-(4-methoxyphenyl)-5-(trifluoromethyl)imidazol-4-yl]methanone.

Molecular Properties

• Compound Name: [(3R)-3-aminopyrrolidin-1-yl]-[2-(3-fluoro-4-isocyanophenyl)-1-(4-methoxyphenyl)-5-(trifluoromethyl)imidazol-4-yl]methanone
• PubChem CID: 140909894
• Molecular Formula: C23H19F4N5O2
• Molecular Weight: 473.43 g/mol
• Exact Mass: 473.15
• IUPAC Name: [(3R)-3-aminopyrrolidin-1-yl]-[2-(3-fluoro-4-isocyanophenyl)-1-(4-methoxyphenyl)-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)cc2)cc1F
• InChI: InChI=1S/C23H19F4N5O2/c1-29-18-8-3-13(11-17(18)24)21-30-19(22(33)31-10-9-14(28)12-31)20(23(25,26)27)32(21)15-4-6-16(34-2)7-5-15/h3-8,11,14H,9-10,12,28H2,2H3/t14-/m1/s1
• InChIKey: ZCQCOUZRJFCFNB-CQSZACIVSA-N
• XLogP: 4.43
• TPSA: 77.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.43
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-aminopyrrolidin-1-yl]-[2-(3-fluoro-4-isocyanophenyl)-1-(4-methoxyphenyl)-5-(trifluoromethyl)imidazol-4-yl]methanone?

The IUPAC name of [(3R)-3-aminopyrrolidin-1-yl]-[2-(3-fluoro-4-isocyanophenyl)-1-(4-methoxyphenyl)-5-(trifluoromethyl)imidazol-4-yl]methanone (CID 140909894) is [(3R)-3-aminopyrrolidin-1-yl]-[2-(3-fluoro-4-isocyanophenyl)-1-(4-methoxyphenyl)-5-(trifluoromethyl)imidazol-4-yl]methanone.

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

The canonical SMILES for [(3R)-3-aminopyrrolidin-1-yl]-[2-(3-fluoro-4-isocyanophenyl)-1-(4-methoxyphenyl)-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)cc2)cc1F.

What is the InChIKey of [(3R)-3-aminopyrrolidin-1-yl]-[2-(3-fluoro-4-isocyanophenyl)-1-(4-methoxyphenyl)-5-(trifluoromethyl)imidazol-4-yl]methanone?

The InChIKey is ZCQCOUZRJFCFNB-CQSZACIVSA-N. The full InChI is InChI=1S/C23H19F4N5O2/c1-29-18-8-3-13(11-17(18)24)21-30-19(22(33)31-10-9-14(28)12-31)20(23(25,26)27)32(21)15-4-6-16(34-2)7-5-15/h3-8,11,14H,9-10,12,28H2,2H3/t14-/m1/s1.

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

[(3R)-3-aminopyrrolidin-1-yl]-[2-(3-fluoro-4-isocyanophenyl)-1-(4-methoxyphenyl)-5-(trifluoromethyl)imidazol-4-yl]methanone has a molecular weight of 473.43 g/mol, XLogP of 4.43, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-3-aminopyrrolidin-1-yl]-[2-(3-fluoro-4-isocyanophenyl)-1-(4-methoxyphenyl)-5-(trifluoromethyl)imidazol-4-yl]methanone is sourced from PubChem (CID 140909894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).