[(3S)-3-aminopyrrolidin-1-yl]-[5-fluoro-2-(3-fluoro-4-isocyanophenyl)-1-(1-methylindazol-5-yl)imidazol-4-yl]methanone

C23H19F2N7O — CID 140909938

About [(3S)-3-aminopyrrolidin-1-yl]-[5-fluoro-2-(3-fluoro-4-isocyanophenyl)-1-(1-methylindazol-5-yl)imidazol-4-yl]methanone

[(3S)-3-aminopyrrolidin-1-yl]-[5-fluoro-2-(3-fluoro-4-isocyanophenyl)-1-(1-methylindazol-5-yl)imidazol-4-yl]methanone (PubChem CID 140909938) has the molecular formula C23H19F2N7O and a molecular weight of 447.45 g/mol. Its IUPAC name is [(3S)-3-aminopyrrolidin-1-yl]-[5-fluoro-2-(3-fluoro-4-isocyanophenyl)-1-(1-methylindazol-5-yl)imidazol-4-yl]methanone.

Molecular Properties

• Compound Name: [(3S)-3-aminopyrrolidin-1-yl]-[5-fluoro-2-(3-fluoro-4-isocyanophenyl)-1-(1-methylindazol-5-yl)imidazol-4-yl]methanone
• PubChem CID: 140909938
• Molecular Formula: C23H19F2N7O
• Molecular Weight: 447.45 g/mol
• Exact Mass: 447.16
• IUPAC Name: [(3S)-3-aminopyrrolidin-1-yl]-[5-fluoro-2-(3-fluoro-4-isocyanophenyl)-1-(1-methylindazol-5-yl)imidazol-4-yl]methanone
• SMILES: [C-]#[N+]c1ccc(-c2nc(C(=O)N3CC[C@H](N)C3)c(F)n2-c2ccc3c(cnn3C)c2)cc1F
• InChI: InChI=1S/C23H19F2N7O/c1-27-18-5-3-13(10-17(18)24)22-29-20(23(33)31-8-7-15(26)12-31)21(25)32(22)16-4-6-19-14(9-16)11-28-30(19)2/h3-6,9-11,15H,7-8,12,26H2,2H3/t15-/m0/s1
• InChIKey: DWJCYUBJRUNRAV-HNNXBMFYSA-N
• XLogP: 3.43
• TPSA: 86.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	447.45
LogP ≤ 5	3.43
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]-[5-fluoro-2-(3-fluoro-4-isocyanophenyl)-1-(1-methylindazol-5-yl)imidazol-4-yl]methanone?

The IUPAC name of [(3S)-3-aminopyrrolidin-1-yl]-[5-fluoro-2-(3-fluoro-4-isocyanophenyl)-1-(1-methylindazol-5-yl)imidazol-4-yl]methanone (CID 140909938) is [(3S)-3-aminopyrrolidin-1-yl]-[5-fluoro-2-(3-fluoro-4-isocyanophenyl)-1-(1-methylindazol-5-yl)imidazol-4-yl]methanone.

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

The canonical SMILES for [(3S)-3-aminopyrrolidin-1-yl]-[5-fluoro-2-(3-fluoro-4-isocyanophenyl)-1-(1-methylindazol-5-yl)imidazol-4-yl]methanone is [C-]#[N+]c1ccc(-c2nc(C(=O)N3CC[C@H](N)C3)c(F)n2-c2ccc3c(cnn3C)c2)cc1F.

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

The InChIKey is DWJCYUBJRUNRAV-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H19F2N7O/c1-27-18-5-3-13(10-17(18)24)22-29-20(23(33)31-8-7-15(26)12-31)21(25)32(22)16-4-6-19-14(9-16)11-28-30(19)2/h3-6,9-11,15H,7-8,12,26H2,2H3/t15-/m0/s1.

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

[(3S)-3-aminopyrrolidin-1-yl]-[5-fluoro-2-(3-fluoro-4-isocyanophenyl)-1-(1-methylindazol-5-yl)imidazol-4-yl]methanone has a molecular weight of 447.45 g/mol, XLogP of 3.43, 3 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]-[5-fluoro-2-(3-fluoro-4-isocyanophenyl)-1-(1-methylindazol-5-yl)imidazol-4-yl]methanone is sourced from PubChem (CID 140909938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).