[4-(3-fluoro-4-isocyanophenyl)-5-(2-methylindazol-5-yl)thiophen-2-yl]-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone

C27H23F4N5OS — CID 171735259

About [4-(3-fluoro-4-isocyanophenyl)-5-(2-methylindazol-5-yl)thiophen-2-yl]-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone

[4-(3-fluoro-4-isocyanophenyl)-5-(2-methylindazol-5-yl)thiophen-2-yl]-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone (PubChem CID 171735259) has the molecular formula C27H23F4N5OS and a molecular weight of 541.57 g/mol. Its IUPAC name is [4-(3-fluoro-4-isocyanophenyl)-5-(2-methylindazol-5-yl)thiophen-2-yl]-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone.

Molecular Properties

• Compound Name: [4-(3-fluoro-4-isocyanophenyl)-5-(2-methylindazol-5-yl)thiophen-2-yl]-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone
• PubChem CID: 171735259
• Molecular Formula: C27H23F4N5OS
• Molecular Weight: 541.57 g/mol
• Exact Mass: 541.16
• IUPAC Name: [4-(3-fluoro-4-isocyanophenyl)-5-(2-methylindazol-5-yl)thiophen-2-yl]-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone
• SMILES: [C-]#[N+]c1ccc(-c2cc(C(=O)N3CCCN(CC(F)(F)F)CC3)sc2-c2ccc3nn(C)cc3c2)cc1F
• InChI: InChI=1S/C27H23F4N5OS/c1-32-23-7-4-17(13-21(23)28)20-14-24(26(37)36-9-3-8-35(10-11-36)16-27(29,30)31)38-25(20)18-5-6-22-19(12-18)15-34(2)33-22/h4-7,12-15H,3,8-11,16H2,2H3
• InChIKey: NJIUHYFEJVILDK-UHFFFAOYSA-N
• XLogP: 6.37
• TPSA: 45.73 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.57
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	0
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 [4-(3-fluoro-4-isocyanophenyl)-5-(2-methylindazol-5-yl)thiophen-2-yl]-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone?

The IUPAC name of [4-(3-fluoro-4-isocyanophenyl)-5-(2-methylindazol-5-yl)thiophen-2-yl]-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone (CID 171735259) is [4-(3-fluoro-4-isocyanophenyl)-5-(2-methylindazol-5-yl)thiophen-2-yl]-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone.

What is the SMILES notation for [4-(3-fluoro-4-isocyanophenyl)-5-(2-methylindazol-5-yl)thiophen-2-yl]-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone?

The canonical SMILES for [4-(3-fluoro-4-isocyanophenyl)-5-(2-methylindazol-5-yl)thiophen-2-yl]-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone is [C-]#[N+]c1ccc(-c2cc(C(=O)N3CCCN(CC(F)(F)F)CC3)sc2-c2ccc3nn(C)cc3c2)cc1F.

What is the InChIKey of [4-(3-fluoro-4-isocyanophenyl)-5-(2-methylindazol-5-yl)thiophen-2-yl]-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone?

The InChIKey is NJIUHYFEJVILDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F4N5OS/c1-32-23-7-4-17(13-21(23)28)20-14-24(26(37)36-9-3-8-35(10-11-36)16-27(29,30)31)38-25(20)18-5-6-22-19(12-18)15-34(2)33-22/h4-7,12-15H,3,8-11,16H2,2H3.

What are the key properties of [4-(3-fluoro-4-isocyanophenyl)-5-(2-methylindazol-5-yl)thiophen-2-yl]-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone?

[4-(3-fluoro-4-isocyanophenyl)-5-(2-methylindazol-5-yl)thiophen-2-yl]-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone has a molecular weight of 541.57 g/mol, XLogP of 6.37, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(3-fluoro-4-isocyanophenyl)-5-(2-methylindazol-5-yl)thiophen-2-yl]-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 171735259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).