2-cyclopropyl-N-(4-fluoro-3-methylphenyl)-5-[2-(5-hydroxyhexan-2-ylamino)-2-oxoacetyl]-1,4-dimethylpyrrole-3-carboxamide

C25H32FN3O4 — CID 156753528

About 2-cyclopropyl-N-(4-fluoro-3-methylphenyl)-5-[2-(5-hydroxyhexan-2-ylamino)-2-oxoacetyl]-1,4-dimethylpyrrole-3-carboxamide

2-cyclopropyl-N-(4-fluoro-3-methylphenyl)-5-[2-(5-hydroxyhexan-2-ylamino)-2-oxoacetyl]-1,4-dimethylpyrrole-3-carboxamide (PubChem CID 156753528) has the molecular formula C25H32FN3O4 and a molecular weight of 457.55 g/mol. Its IUPAC name is 2-cyclopropyl-N-(4-fluoro-3-methylphenyl)-5-[2-(5-hydroxyhexan-2-ylamino)-2-oxoacetyl]-1,4-dimethylpyrrole-3-carboxamide.

Molecular Properties

• Compound Name: 2-cyclopropyl-N-(4-fluoro-3-methylphenyl)-5-[2-(5-hydroxyhexan-2-ylamino)-2-oxoacetyl]-1,4-dimethylpyrrole-3-carboxamide
• PubChem CID: 156753528
• Molecular Formula: C25H32FN3O4
• Molecular Weight: 457.55 g/mol
• Exact Mass: 457.24
• IUPAC Name: 2-cyclopropyl-N-(4-fluoro-3-methylphenyl)-5-[2-(5-hydroxyhexan-2-ylamino)-2-oxoacetyl]-1,4-dimethylpyrrole-3-carboxamide
• SMILES: Cc1cc(NC(=O)c2c(C)c(C(=O)C(=O)NC(C)CCC(C)O)n(C)c2C2CC2)ccc1F
• InChI: InChI=1S/C25H32FN3O4/c1-13-12-18(10-11-19(13)26)28-24(32)20-16(4)21(29(5)22(20)17-8-9-17)23(31)25(33)27-14(2)6-7-15(3)30/h10-12,14-15,17,30H,6-9H2,1-5H3,(H,27,33)(H,28,32)
• InChIKey: RRDMCDFVNWGLQG-UHFFFAOYSA-N
• XLogP: 3.76
• TPSA: 100.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	457.55
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-N-(4-fluoro-3-methylphenyl)-5-[2-(5-hydroxyhexan-2-ylamino)-2-oxoacetyl]-1,4-dimethylpyrrole-3-carboxamide?

The IUPAC name of 2-cyclopropyl-N-(4-fluoro-3-methylphenyl)-5-[2-(5-hydroxyhexan-2-ylamino)-2-oxoacetyl]-1,4-dimethylpyrrole-3-carboxamide (CID 156753528) is 2-cyclopropyl-N-(4-fluoro-3-methylphenyl)-5-[2-(5-hydroxyhexan-2-ylamino)-2-oxoacetyl]-1,4-dimethylpyrrole-3-carboxamide.

What is the SMILES notation for 2-cyclopropyl-N-(4-fluoro-3-methylphenyl)-5-[2-(5-hydroxyhexan-2-ylamino)-2-oxoacetyl]-1,4-dimethylpyrrole-3-carboxamide?

The canonical SMILES for 2-cyclopropyl-N-(4-fluoro-3-methylphenyl)-5-[2-(5-hydroxyhexan-2-ylamino)-2-oxoacetyl]-1,4-dimethylpyrrole-3-carboxamide is Cc1cc(NC(=O)c2c(C)c(C(=O)C(=O)NC(C)CCC(C)O)n(C)c2C2CC2)ccc1F.

What is the InChIKey of 2-cyclopropyl-N-(4-fluoro-3-methylphenyl)-5-[2-(5-hydroxyhexan-2-ylamino)-2-oxoacetyl]-1,4-dimethylpyrrole-3-carboxamide?

The InChIKey is RRDMCDFVNWGLQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32FN3O4/c1-13-12-18(10-11-19(13)26)28-24(32)20-16(4)21(29(5)22(20)17-8-9-17)23(31)25(33)27-14(2)6-7-15(3)30/h10-12,14-15,17,30H,6-9H2,1-5H3,(H,27,33)(H,28,32).

What are the key properties of 2-cyclopropyl-N-(4-fluoro-3-methylphenyl)-5-[2-(5-hydroxyhexan-2-ylamino)-2-oxoacetyl]-1,4-dimethylpyrrole-3-carboxamide?

2-cyclopropyl-N-(4-fluoro-3-methylphenyl)-5-[2-(5-hydroxyhexan-2-ylamino)-2-oxoacetyl]-1,4-dimethylpyrrole-3-carboxamide has a molecular weight of 457.55 g/mol, XLogP of 3.76, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyclopropyl-N-(4-fluoro-3-methylphenyl)-5-[2-(5-hydroxyhexan-2-ylamino)-2-oxoacetyl]-1,4-dimethylpyrrole-3-carboxamide is sourced from PubChem (CID 156753528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).