1-[[6-chloro-5-(2,2,2-trifluoro-1-hydroxyethyl)-3-pyridinyl]methyl]-4-(4-cyanophenyl)-2,5-dimethylpyrrole-3-carbonitrile

C22H16ClF3N4O — CID 11583110

About 1-[[6-chloro-5-(2,2,2-trifluoro-1-hydroxyethyl)-3-pyridinyl]methyl]-4-(4-cyanophenyl)-2,5-dimethylpyrrole-3-carbonitrile

1-[[6-chloro-5-(2,2,2-trifluoro-1-hydroxyethyl)-3-pyridinyl]methyl]-4-(4-cyanophenyl)-2,5-dimethylpyrrole-3-carbonitrile (PubChem CID 11583110) has the molecular formula C22H16ClF3N4O and a molecular weight of 444.84 g/mol. Its IUPAC name is 1-[[6-chloro-5-(2,2,2-trifluoro-1-hydroxyethyl)-3-pyridinyl]methyl]-4-(4-cyanophenyl)-2,5-dimethylpyrrole-3-carbonitrile.

Molecular Properties

• Compound Name: 1-[[6-chloro-5-(2,2,2-trifluoro-1-hydroxyethyl)-3-pyridinyl]methyl]-4-(4-cyanophenyl)-2,5-dimethylpyrrole-3-carbonitrile
• PubChem CID: 11583110
• Molecular Formula: C22H16ClF3N4O
• Molecular Weight: 444.84 g/mol
• Exact Mass: 444.10
• IUPAC Name: 1-[[6-chloro-5-(2,2,2-trifluoro-1-hydroxyethyl)-3-pyridinyl]methyl]-4-(4-cyanophenyl)-2,5-dimethylpyrrole-3-carbonitrile
• SMILES: Cc1c(C#N)c(-c2ccc(C#N)cc2)c(C)n1Cc1cnc(Cl)c(C(O)C(F)(F)F)c1
• InChI: InChI=1S/C22H16ClF3N4O/c1-12-18(9-28)19(16-5-3-14(8-27)4-6-16)13(2)30(12)11-15-7-17(21(23)29-10-15)20(31)22(24,25)26/h3-7,10,20,31H,11H2,1-2H3
• InChIKey: ABLXNWSSNSHVJG-UHFFFAOYSA-N
• XLogP: 5.21
• TPSA: 85.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	444.84
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[[6-chloro-5-(2,2,2-trifluoro-1-hydroxyethyl)-3-pyridinyl]methyl]-4-(4-cyanophenyl)-2,5-dimethylpyrrole-3-carbonitrile?

The IUPAC name of 1-[[6-chloro-5-(2,2,2-trifluoro-1-hydroxyethyl)-3-pyridinyl]methyl]-4-(4-cyanophenyl)-2,5-dimethylpyrrole-3-carbonitrile (CID 11583110) is 1-[[6-chloro-5-(2,2,2-trifluoro-1-hydroxyethyl)-3-pyridinyl]methyl]-4-(4-cyanophenyl)-2,5-dimethylpyrrole-3-carbonitrile.

What is the SMILES notation for 1-[[6-chloro-5-(2,2,2-trifluoro-1-hydroxyethyl)-3-pyridinyl]methyl]-4-(4-cyanophenyl)-2,5-dimethylpyrrole-3-carbonitrile?

The canonical SMILES for 1-[[6-chloro-5-(2,2,2-trifluoro-1-hydroxyethyl)-3-pyridinyl]methyl]-4-(4-cyanophenyl)-2,5-dimethylpyrrole-3-carbonitrile is Cc1c(C#N)c(-c2ccc(C#N)cc2)c(C)n1Cc1cnc(Cl)c(C(O)C(F)(F)F)c1.

What is the InChIKey of 1-[[6-chloro-5-(2,2,2-trifluoro-1-hydroxyethyl)-3-pyridinyl]methyl]-4-(4-cyanophenyl)-2,5-dimethylpyrrole-3-carbonitrile?

The InChIKey is ABLXNWSSNSHVJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClF3N4O/c1-12-18(9-28)19(16-5-3-14(8-27)4-6-16)13(2)30(12)11-15-7-17(21(23)29-10-15)20(31)22(24,25)26/h3-7,10,20,31H,11H2,1-2H3.

What are the key properties of 1-[[6-chloro-5-(2,2,2-trifluoro-1-hydroxyethyl)-3-pyridinyl]methyl]-4-(4-cyanophenyl)-2,5-dimethylpyrrole-3-carbonitrile?

1-[[6-chloro-5-(2,2,2-trifluoro-1-hydroxyethyl)-3-pyridinyl]methyl]-4-(4-cyanophenyl)-2,5-dimethylpyrrole-3-carbonitrile has a molecular weight of 444.84 g/mol, XLogP of 5.21, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[6-chloro-5-(2,2,2-trifluoro-1-hydroxyethyl)-3-pyridinyl]methyl]-4-(4-cyanophenyl)-2,5-dimethylpyrrole-3-carbonitrile is sourced from PubChem (CID 11583110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).