4-(2-chlorophenyl)-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-5-ethynyl-1-fluoro-2-methylcyclohexa-2,4-diene-1-carboxamide

C23H16Cl2FN5O — CID 175554015

About 4-(2-chlorophenyl)-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-5-ethynyl-1-fluoro-2-methylcyclohexa-2,4-diene-1-carboxamide

4-(2-chlorophenyl)-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-5-ethynyl-1-fluoro-2-methylcyclohexa-2,4-diene-1-carboxamide (PubChem CID 175554015) has the molecular formula C23H16Cl2FN5O and a molecular weight of 468.32 g/mol. Its IUPAC name is 4-(2-chlorophenyl)-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-5-ethynyl-1-fluoro-2-methylcyclohexa-2,4-diene-1-carboxamide.

Molecular Properties

• Compound Name: 4-(2-chlorophenyl)-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-5-ethynyl-1-fluoro-2-methylcyclohexa-2,4-diene-1-carboxamide
• PubChem CID: 175554015
• Molecular Formula: C23H16Cl2FN5O
• Molecular Weight: 468.32 g/mol
• Exact Mass: 467.07
• IUPAC Name: 4-(2-chlorophenyl)-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-5-ethynyl-1-fluoro-2-methylcyclohexa-2,4-diene-1-carboxamide
• SMILES: C#CC1=C(c2ccccc2Cl)C=C(C)C(F)(C(=O)Nc2cnc(-n3nccn3)c(Cl)c2)C1
• InChI: InChI=1S/C23H16Cl2FN5O/c1-3-15-12-23(26,14(2)10-18(15)17-6-4-5-7-19(17)24)22(32)30-16-11-20(25)21(27-13-16)31-28-8-9-29-31/h1,4-11,13H,12H2,2H3,(H,30,32)
• InChIKey: RWUMMIBEOMIMNX-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 72.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.32
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(2-chlorophenyl)-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-5-ethynyl-1-fluoro-2-methylcyclohexa-2,4-diene-1-carboxamide?

The IUPAC name of 4-(2-chlorophenyl)-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-5-ethynyl-1-fluoro-2-methylcyclohexa-2,4-diene-1-carboxamide (CID 175554015) is 4-(2-chlorophenyl)-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-5-ethynyl-1-fluoro-2-methylcyclohexa-2,4-diene-1-carboxamide.

What is the SMILES notation for 4-(2-chlorophenyl)-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-5-ethynyl-1-fluoro-2-methylcyclohexa-2,4-diene-1-carboxamide?

The canonical SMILES for 4-(2-chlorophenyl)-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-5-ethynyl-1-fluoro-2-methylcyclohexa-2,4-diene-1-carboxamide is C#CC1=C(c2ccccc2Cl)C=C(C)C(F)(C(=O)Nc2cnc(-n3nccn3)c(Cl)c2)C1.

What is the InChIKey of 4-(2-chlorophenyl)-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-5-ethynyl-1-fluoro-2-methylcyclohexa-2,4-diene-1-carboxamide?

The InChIKey is RWUMMIBEOMIMNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16Cl2FN5O/c1-3-15-12-23(26,14(2)10-18(15)17-6-4-5-7-19(17)24)22(32)30-16-11-20(25)21(27-13-16)31-28-8-9-29-31/h1,4-11,13H,12H2,2H3,(H,30,32).

What are the key properties of 4-(2-chlorophenyl)-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-5-ethynyl-1-fluoro-2-methylcyclohexa-2,4-diene-1-carboxamide?

4-(2-chlorophenyl)-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-5-ethynyl-1-fluoro-2-methylcyclohexa-2,4-diene-1-carboxamide has a molecular weight of 468.32 g/mol, XLogP of 5.05, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2-chlorophenyl)-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-5-ethynyl-1-fluoro-2-methylcyclohexa-2,4-diene-1-carboxamide is sourced from PubChem (CID 175554015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).