[2-[5-[(4-cyano-1H-pyrrole-2-carbonyl)amino]-6-(4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]acetyl] 2,2,2-trifluoroacetate

C23H21F3N4O4 — CID 87871058

About [2-[5-[(4-cyano-1H-pyrrole-2-carbonyl)amino]-6-(4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]acetyl] 2,2,2-trifluoroacetate

[2-[5-[(4-cyano-1H-pyrrole-2-carbonyl)amino]-6-(4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]acetyl] 2,2,2-trifluoroacetate (PubChem CID 87871058) has the molecular formula C23H21F3N4O4 and a molecular weight of 474.44 g/mol. Its IUPAC name is [2-[5-[(4-cyano-1H-pyrrole-2-carbonyl)amino]-6-(4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]acetyl] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [2-[5-[(4-cyano-1H-pyrrole-2-carbonyl)amino]-6-(4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]acetyl] 2,2,2-trifluoroacetate
• PubChem CID: 87871058
• Molecular Formula: C23H21F3N4O4
• Molecular Weight: 474.44 g/mol
• Exact Mass: 474.15
• IUPAC Name: [2-[5-[(4-cyano-1H-pyrrole-2-carbonyl)amino]-6-(4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]acetyl] 2,2,2-trifluoroacetate
• SMILES: CC1(C)CC=C(c2nc(CC(=O)OC(=O)C(F)(F)F)ccc2NC(=O)c2cc(C#N)c[nH]2)CC1
• InChI: InChI=1S/C23H21F3N4O4/c1-22(2)7-5-14(6-8-22)19-16(30-20(32)17-9-13(11-27)12-28-17)4-3-15(29-19)10-18(31)34-21(33)23(24,25)26/h3-5,9,12,28H,6-8,10H2,1-2H3,(H,30,32)
• InChIKey: AUOOQOZTFIJBMQ-UHFFFAOYSA-N
• XLogP: 4.30
• TPSA: 124.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	474.44
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[5-[(4-cyano-1H-pyrrole-2-carbonyl)amino]-6-(4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]acetyl] 2,2,2-trifluoroacetate?

The IUPAC name of [2-[5-[(4-cyano-1H-pyrrole-2-carbonyl)amino]-6-(4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]acetyl] 2,2,2-trifluoroacetate (CID 87871058) is [2-[5-[(4-cyano-1H-pyrrole-2-carbonyl)amino]-6-(4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]acetyl] 2,2,2-trifluoroacetate.

What is the SMILES notation for [2-[5-[(4-cyano-1H-pyrrole-2-carbonyl)amino]-6-(4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]acetyl] 2,2,2-trifluoroacetate?

The canonical SMILES for [2-[5-[(4-cyano-1H-pyrrole-2-carbonyl)amino]-6-(4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]acetyl] 2,2,2-trifluoroacetate is CC1(C)CC=C(c2nc(CC(=O)OC(=O)C(F)(F)F)ccc2NC(=O)c2cc(C#N)c[nH]2)CC1.

What is the InChIKey of [2-[5-[(4-cyano-1H-pyrrole-2-carbonyl)amino]-6-(4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]acetyl] 2,2,2-trifluoroacetate?

The InChIKey is AUOOQOZTFIJBMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N4O4/c1-22(2)7-5-14(6-8-22)19-16(30-20(32)17-9-13(11-27)12-28-17)4-3-15(29-19)10-18(31)34-21(33)23(24,25)26/h3-5,9,12,28H,6-8,10H2,1-2H3,(H,30,32).

What are the key properties of [2-[5-[(4-cyano-1H-pyrrole-2-carbonyl)amino]-6-(4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]acetyl] 2,2,2-trifluoroacetate?

[2-[5-[(4-cyano-1H-pyrrole-2-carbonyl)amino]-6-(4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]acetyl] 2,2,2-trifluoroacetate has a molecular weight of 474.44 g/mol, XLogP of 4.30, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[5-[(4-cyano-1H-pyrrole-2-carbonyl)amino]-6-(4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]acetyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 87871058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).