2,5-dimethyl-1-(3-propan-2-ylphenyl)-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]pyrrole-3-carboxamide

C27H30N6O2 — CID 47055269

About 2,5-dimethyl-1-(3-propan-2-ylphenyl)-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]pyrrole-3-carboxamide

2,5-dimethyl-1-(3-propan-2-ylphenyl)-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]pyrrole-3-carboxamide (PubChem CID 47055269) has the molecular formula C27H30N6O2 and a molecular weight of 470.58 g/mol. Its IUPAC name is 2,5-dimethyl-1-(3-propan-2-ylphenyl)-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]pyrrole-3-carboxamide.

Molecular Properties

• Compound Name: 2,5-dimethyl-1-(3-propan-2-ylphenyl)-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]pyrrole-3-carboxamide
• PubChem CID: 47055269
• Molecular Formula: C27H30N6O2
• Molecular Weight: 470.58 g/mol
• Exact Mass: 470.24
• IUPAC Name: 2,5-dimethyl-1-(3-propan-2-ylphenyl)-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]pyrrole-3-carboxamide
• SMILES: Cc1cc(C(=O)Nc2ccc(NC(=O)C(C)n3cncn3)cc2)c(C)n1-c1cccc(C(C)C)c1
• InChI: InChI=1S/C27H30N6O2/c1-17(2)21-7-6-8-24(14-21)33-18(3)13-25(19(33)4)27(35)31-23-11-9-22(10-12-23)30-26(34)20(5)32-16-28-15-29-32/h6-17,20H,1-5H3,(H,30,34)(H,31,35)
• InChIKey: DAZRDPOMPAGCBH-UHFFFAOYSA-N
• XLogP: 5.26
• TPSA: 93.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.58
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-1-(3-propan-2-ylphenyl)-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]pyrrole-3-carboxamide?

The IUPAC name of 2,5-dimethyl-1-(3-propan-2-ylphenyl)-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]pyrrole-3-carboxamide (CID 47055269) is 2,5-dimethyl-1-(3-propan-2-ylphenyl)-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]pyrrole-3-carboxamide.

What is the SMILES notation for 2,5-dimethyl-1-(3-propan-2-ylphenyl)-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]pyrrole-3-carboxamide?

The canonical SMILES for 2,5-dimethyl-1-(3-propan-2-ylphenyl)-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]pyrrole-3-carboxamide is Cc1cc(C(=O)Nc2ccc(NC(=O)C(C)n3cncn3)cc2)c(C)n1-c1cccc(C(C)C)c1.

What is the InChIKey of 2,5-dimethyl-1-(3-propan-2-ylphenyl)-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]pyrrole-3-carboxamide?

The InChIKey is DAZRDPOMPAGCBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N6O2/c1-17(2)21-7-6-8-24(14-21)33-18(3)13-25(19(33)4)27(35)31-23-11-9-22(10-12-23)30-26(34)20(5)32-16-28-15-29-32/h6-17,20H,1-5H3,(H,30,34)(H,31,35).

What are the key properties of 2,5-dimethyl-1-(3-propan-2-ylphenyl)-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]pyrrole-3-carboxamide?

2,5-dimethyl-1-(3-propan-2-ylphenyl)-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]pyrrole-3-carboxamide has a molecular weight of 470.58 g/mol, XLogP of 5.26, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2,5-dimethyl-1-(3-propan-2-ylphenyl)-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]pyrrole-3-carboxamide is sourced from PubChem (CID 47055269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).