N-[4-[5-(but-3-ynylamino)-4-methylpentanoyl]-3-chlorophenyl]-5-[1-(2,2-difluorocyclopropyl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carboxamide

C28H28ClF5N6O2 — CID 155690580

About N-[4-[5-(but-3-ynylamino)-4-methylpentanoyl]-3-chlorophenyl]-5-[1-(2,2-difluorocyclopropyl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carboxamide

N-[4-[5-(but-3-ynylamino)-4-methylpentanoyl]-3-chlorophenyl]-5-[1-(2,2-difluorocyclopropyl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carboxamide (PubChem CID 155690580) has the molecular formula C28H28ClF5N6O2 and a molecular weight of 611.02 g/mol. Its IUPAC name is N-[4-[5-(but-3-ynylamino)-4-methylpentanoyl]-3-chlorophenyl]-5-[1-(2,2-difluorocyclopropyl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carboxamide.

Molecular Properties

• Compound Name: N-[4-[5-(but-3-ynylamino)-4-methylpentanoyl]-3-chlorophenyl]-5-[1-(2,2-difluorocyclopropyl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carboxamide
• PubChem CID: 155690580
• Molecular Formula: C28H28ClF5N6O2
• Molecular Weight: 611.02 g/mol
• Exact Mass: 610.19
• IUPAC Name: N-[4-[5-(but-3-ynylamino)-4-methylpentanoyl]-3-chlorophenyl]-5-[1-(2,2-difluorocyclopropyl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carboxamide
• SMILES: C#CCCNCC(C)CCC(=O)c1ccc(NC(=O)c2ncc(-c3cn(C4CC4(F)F)nc3C(F)(F)F)n2C)cc1Cl
• InChI: InChI=1S/C28H28ClF5N6O2/c1-4-5-10-35-13-16(2)6-9-22(41)18-8-7-17(11-20(18)29)37-26(42)25-36-14-21(39(25)3)19-15-40(23-12-27(23,30)31)38-24(19)28(32,33)34/h1,7-8,11,14-16,23,35H,5-6,9-10,12-13H2,2-3H3,(H,37,42)
• InChIKey: SJLNADOGZZPRET-UHFFFAOYSA-N
• XLogP: 6.00
• TPSA: 93.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.02
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[5-(but-3-ynylamino)-4-methylpentanoyl]-3-chlorophenyl]-5-[1-(2,2-difluorocyclopropyl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carboxamide?

The IUPAC name of N-[4-[5-(but-3-ynylamino)-4-methylpentanoyl]-3-chlorophenyl]-5-[1-(2,2-difluorocyclopropyl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carboxamide (CID 155690580) is N-[4-[5-(but-3-ynylamino)-4-methylpentanoyl]-3-chlorophenyl]-5-[1-(2,2-difluorocyclopropyl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carboxamide.

What is the SMILES notation for N-[4-[5-(but-3-ynylamino)-4-methylpentanoyl]-3-chlorophenyl]-5-[1-(2,2-difluorocyclopropyl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carboxamide?

The canonical SMILES for N-[4-[5-(but-3-ynylamino)-4-methylpentanoyl]-3-chlorophenyl]-5-[1-(2,2-difluorocyclopropyl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carboxamide is C#CCCNCC(C)CCC(=O)c1ccc(NC(=O)c2ncc(-c3cn(C4CC4(F)F)nc3C(F)(F)F)n2C)cc1Cl.

What is the InChIKey of N-[4-[5-(but-3-ynylamino)-4-methylpentanoyl]-3-chlorophenyl]-5-[1-(2,2-difluorocyclopropyl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carboxamide?

The InChIKey is SJLNADOGZZPRET-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClF5N6O2/c1-4-5-10-35-13-16(2)6-9-22(41)18-8-7-17(11-20(18)29)37-26(42)25-36-14-21(39(25)3)19-15-40(23-12-27(23,30)31)38-24(19)28(32,33)34/h1,7-8,11,14-16,23,35H,5-6,9-10,12-13H2,2-3H3,(H,37,42).

What are the key properties of N-[4-[5-(but-3-ynylamino)-4-methylpentanoyl]-3-chlorophenyl]-5-[1-(2,2-difluorocyclopropyl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carboxamide?

N-[4-[5-(but-3-ynylamino)-4-methylpentanoyl]-3-chlorophenyl]-5-[1-(2,2-difluorocyclopropyl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carboxamide has a molecular weight of 611.02 g/mol, XLogP of 6.00, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[5-(but-3-ynylamino)-4-methylpentanoyl]-3-chlorophenyl]-5-[1-(2,2-difluorocyclopropyl)-3-(trifluoromethyl)pyrazol-4-yl]-1-methylimidazole-2-carboxamide is sourced from PubChem (CID 155690580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).