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

C26H26FN7O — CID 140910015

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

[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-[2-(3-fluoro-4-isocyanophenyl)-5-methyl-1-(2-methylindazol-5-yl)imidazol-4-yl]methanone (PubChem CID 140910015) has the molecular formula C26H26FN7O and a molecular weight of 471.54 g/mol. Its IUPAC name is [(3S)-3-(dimethylamino)pyrrolidin-1-yl]-[2-(3-fluoro-4-isocyanophenyl)-5-methyl-1-(2-methylindazol-5-yl)imidazol-4-yl]methanone.

Molecular Properties

• Compound Name: [(3S)-3-(dimethylamino)pyrrolidin-1-yl]-[2-(3-fluoro-4-isocyanophenyl)-5-methyl-1-(2-methylindazol-5-yl)imidazol-4-yl]methanone
• PubChem CID: 140910015
• Molecular Formula: C26H26FN7O
• Molecular Weight: 471.54 g/mol
• Exact Mass: 471.22
• IUPAC Name: [(3S)-3-(dimethylamino)pyrrolidin-1-yl]-[2-(3-fluoro-4-isocyanophenyl)-5-methyl-1-(2-methylindazol-5-yl)imidazol-4-yl]methanone
• SMILES: [C-]#[N+]c1ccc(-c2nc(C(=O)N3CC[C@H](N(C)C)C3)c(C)n2-c2ccc3nn(C)cc3c2)cc1F
• InChI: InChI=1S/C26H26FN7O/c1-16-24(26(35)33-11-10-20(15-33)31(3)4)29-25(17-6-8-23(28-2)21(27)13-17)34(16)19-7-9-22-18(12-19)14-32(5)30-22/h6-9,12-14,20H,10-11,15H2,1,3-5H3/t20-/m0/s1
• InChIKey: USVVLNUQNPOWGK-FQEVSTJZSA-N
• XLogP: 4.20
• TPSA: 63.55 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	471.54
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	0
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-(dimethylamino)pyrrolidin-1-yl]-[2-(3-fluoro-4-isocyanophenyl)-5-methyl-1-(2-methylindazol-5-yl)imidazol-4-yl]methanone?

The IUPAC name of [(3S)-3-(dimethylamino)pyrrolidin-1-yl]-[2-(3-fluoro-4-isocyanophenyl)-5-methyl-1-(2-methylindazol-5-yl)imidazol-4-yl]methanone (CID 140910015) is [(3S)-3-(dimethylamino)pyrrolidin-1-yl]-[2-(3-fluoro-4-isocyanophenyl)-5-methyl-1-(2-methylindazol-5-yl)imidazol-4-yl]methanone.

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

The canonical SMILES for [(3S)-3-(dimethylamino)pyrrolidin-1-yl]-[2-(3-fluoro-4-isocyanophenyl)-5-methyl-1-(2-methylindazol-5-yl)imidazol-4-yl]methanone is [C-]#[N+]c1ccc(-c2nc(C(=O)N3CC[C@H](N(C)C)C3)c(C)n2-c2ccc3nn(C)cc3c2)cc1F.

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

The InChIKey is USVVLNUQNPOWGK-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H26FN7O/c1-16-24(26(35)33-11-10-20(15-33)31(3)4)29-25(17-6-8-23(28-2)21(27)13-17)34(16)19-7-9-22-18(12-19)14-32(5)30-22/h6-9,12-14,20H,10-11,15H2,1,3-5H3/t20-/m0/s1.

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

[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-[2-(3-fluoro-4-isocyanophenyl)-5-methyl-1-(2-methylindazol-5-yl)imidazol-4-yl]methanone has a molecular weight of 471.54 g/mol, XLogP of 4.20, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S)-3-(dimethylamino)pyrrolidin-1-yl]-[2-(3-fluoro-4-isocyanophenyl)-5-methyl-1-(2-methylindazol-5-yl)imidazol-4-yl]methanone is sourced from PubChem (CID 140910015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).