2-[3-(2-chloro-3-formylphenyl)phenoxy]-N-[4-[(1,5-dimethylpyrazole-3-carbonyl)amino]cyclohexyl]-5-fluoropyridine-3-carboxamide

C31H29ClFN5O4 — CID 87492990

About 2-[3-(2-chloro-3-formylphenyl)phenoxy]-N-[4-[(1,5-dimethylpyrazole-3-carbonyl)amino]cyclohexyl]-5-fluoropyridine-3-carboxamide

2-[3-(2-chloro-3-formylphenyl)phenoxy]-N-[4-[(1,5-dimethylpyrazole-3-carbonyl)amino]cyclohexyl]-5-fluoropyridine-3-carboxamide (PubChem CID 87492990) has the molecular formula C31H29ClFN5O4 and a molecular weight of 590.06 g/mol. Its IUPAC name is 2-[3-(2-chloro-3-formylphenyl)phenoxy]-N-[4-[(1,5-dimethylpyrazole-3-carbonyl)amino]cyclohexyl]-5-fluoropyridine-3-carboxamide.

Molecular Properties

• Compound Name: 2-[3-(2-chloro-3-formylphenyl)phenoxy]-N-[4-[(1,5-dimethylpyrazole-3-carbonyl)amino]cyclohexyl]-5-fluoropyridine-3-carboxamide
• PubChem CID: 87492990
• Molecular Formula: C31H29ClFN5O4
• Molecular Weight: 590.06 g/mol
• Exact Mass: 589.19
• IUPAC Name: 2-[3-(2-chloro-3-formylphenyl)phenoxy]-N-[4-[(1,5-dimethylpyrazole-3-carbonyl)amino]cyclohexyl]-5-fluoropyridine-3-carboxamide
• SMILES: Cc1cc(C(=O)NC2CCC(NC(=O)c3cc(F)cnc3Oc3cccc(-c4cccc(C=O)c4Cl)c3)CC2)nn1C
• InChI: InChI=1S/C31H29ClFN5O4/c1-18-13-27(37-38(18)2)30(41)36-23-11-9-22(10-12-23)35-29(40)26-15-21(33)16-34-31(26)42-24-7-3-5-19(14-24)25-8-4-6-20(17-39)28(25)32/h3-8,13-17,22-23H,9-12H2,1-2H3,(H,35,40)(H,36,41)
• InChIKey: ZQBKNSFKMPHERZ-UHFFFAOYSA-N
• XLogP: 5.66
• TPSA: 115.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.06
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-chloro-3-formylphenyl)phenoxy]-N-[4-[(1,5-dimethylpyrazole-3-carbonyl)amino]cyclohexyl]-5-fluoropyridine-3-carboxamide?

The IUPAC name of 2-[3-(2-chloro-3-formylphenyl)phenoxy]-N-[4-[(1,5-dimethylpyrazole-3-carbonyl)amino]cyclohexyl]-5-fluoropyridine-3-carboxamide (CID 87492990) is 2-[3-(2-chloro-3-formylphenyl)phenoxy]-N-[4-[(1,5-dimethylpyrazole-3-carbonyl)amino]cyclohexyl]-5-fluoropyridine-3-carboxamide.

What is the SMILES notation for 2-[3-(2-chloro-3-formylphenyl)phenoxy]-N-[4-[(1,5-dimethylpyrazole-3-carbonyl)amino]cyclohexyl]-5-fluoropyridine-3-carboxamide?

The canonical SMILES for 2-[3-(2-chloro-3-formylphenyl)phenoxy]-N-[4-[(1,5-dimethylpyrazole-3-carbonyl)amino]cyclohexyl]-5-fluoropyridine-3-carboxamide is Cc1cc(C(=O)NC2CCC(NC(=O)c3cc(F)cnc3Oc3cccc(-c4cccc(C=O)c4Cl)c3)CC2)nn1C.

What is the InChIKey of 2-[3-(2-chloro-3-formylphenyl)phenoxy]-N-[4-[(1,5-dimethylpyrazole-3-carbonyl)amino]cyclohexyl]-5-fluoropyridine-3-carboxamide?

The InChIKey is ZQBKNSFKMPHERZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29ClFN5O4/c1-18-13-27(37-38(18)2)30(41)36-23-11-9-22(10-12-23)35-29(40)26-15-21(33)16-34-31(26)42-24-7-3-5-19(14-24)25-8-4-6-20(17-39)28(25)32/h3-8,13-17,22-23H,9-12H2,1-2H3,(H,35,40)(H,36,41).

What are the key properties of 2-[3-(2-chloro-3-formylphenyl)phenoxy]-N-[4-[(1,5-dimethylpyrazole-3-carbonyl)amino]cyclohexyl]-5-fluoropyridine-3-carboxamide?

2-[3-(2-chloro-3-formylphenyl)phenoxy]-N-[4-[(1,5-dimethylpyrazole-3-carbonyl)amino]cyclohexyl]-5-fluoropyridine-3-carboxamide has a molecular weight of 590.06 g/mol, XLogP of 5.66, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(2-chloro-3-formylphenyl)phenoxy]-N-[4-[(1,5-dimethylpyrazole-3-carbonyl)amino]cyclohexyl]-5-fluoropyridine-3-carboxamide is sourced from PubChem (CID 87492990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).