5-cyclobutyl-3-[4-[(2,6-dichlorobenzoyl)amino]-2-hydroxyphenyl]-N-[(4-fluorophenyl)methyl]pyrazole-1-carboxamide

C28H23Cl2FN4O3 — CID 135443370

About 5-cyclobutyl-3-[4-[(2,6-dichlorobenzoyl)amino]-2-hydroxyphenyl]-N-[(4-fluorophenyl)methyl]pyrazole-1-carboxamide

5-cyclobutyl-3-[4-[(2,6-dichlorobenzoyl)amino]-2-hydroxyphenyl]-N-[(4-fluorophenyl)methyl]pyrazole-1-carboxamide (PubChem CID 135443370) has the molecular formula C28H23Cl2FN4O3 and a molecular weight of 553.42 g/mol. Its IUPAC name is 5-cyclobutyl-3-[4-[(2,6-dichlorobenzoyl)amino]-2-hydroxyphenyl]-N-[(4-fluorophenyl)methyl]pyrazole-1-carboxamide.

Molecular Properties

• Compound Name: 5-cyclobutyl-3-[4-[(2,6-dichlorobenzoyl)amino]-2-hydroxyphenyl]-N-[(4-fluorophenyl)methyl]pyrazole-1-carboxamide
• PubChem CID: 135443370
• Molecular Formula: C28H23Cl2FN4O3
• Molecular Weight: 553.42 g/mol
• Exact Mass: 552.11
• IUPAC Name: 5-cyclobutyl-3-[4-[(2,6-dichlorobenzoyl)amino]-2-hydroxyphenyl]-N-[(4-fluorophenyl)methyl]pyrazole-1-carboxamide
• SMILES: O=C(Nc1ccc(-c2cc(C3CCC3)n(C(=O)NCc3ccc(F)cc3)n2)c(O)c1)c1c(Cl)cccc1Cl
• InChI: InChI=1S/C28H23Cl2FN4O3/c29-21-5-2-6-22(30)26(21)27(37)33-19-11-12-20(25(36)13-19)23-14-24(17-3-1-4-17)35(34-23)28(38)32-15-16-7-9-18(31)10-8-16/h2,5-14,17,36H,1,3-4,15H2,(H,32,38)(H,33,37)
• InChIKey: VEYGMSDBRURETI-UHFFFAOYSA-N
• XLogP: 6.98
• TPSA: 96.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.42
LogP ≤ 5	6.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-cyclobutyl-3-[4-[(2,6-dichlorobenzoyl)amino]-2-hydroxyphenyl]-N-[(4-fluorophenyl)methyl]pyrazole-1-carboxamide?

The IUPAC name of 5-cyclobutyl-3-[4-[(2,6-dichlorobenzoyl)amino]-2-hydroxyphenyl]-N-[(4-fluorophenyl)methyl]pyrazole-1-carboxamide (CID 135443370) is 5-cyclobutyl-3-[4-[(2,6-dichlorobenzoyl)amino]-2-hydroxyphenyl]-N-[(4-fluorophenyl)methyl]pyrazole-1-carboxamide.

What is the SMILES notation for 5-cyclobutyl-3-[4-[(2,6-dichlorobenzoyl)amino]-2-hydroxyphenyl]-N-[(4-fluorophenyl)methyl]pyrazole-1-carboxamide?

The canonical SMILES for 5-cyclobutyl-3-[4-[(2,6-dichlorobenzoyl)amino]-2-hydroxyphenyl]-N-[(4-fluorophenyl)methyl]pyrazole-1-carboxamide is O=C(Nc1ccc(-c2cc(C3CCC3)n(C(=O)NCc3ccc(F)cc3)n2)c(O)c1)c1c(Cl)cccc1Cl.

What is the InChIKey of 5-cyclobutyl-3-[4-[(2,6-dichlorobenzoyl)amino]-2-hydroxyphenyl]-N-[(4-fluorophenyl)methyl]pyrazole-1-carboxamide?

The InChIKey is VEYGMSDBRURETI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23Cl2FN4O3/c29-21-5-2-6-22(30)26(21)27(37)33-19-11-12-20(25(36)13-19)23-14-24(17-3-1-4-17)35(34-23)28(38)32-15-16-7-9-18(31)10-8-16/h2,5-14,17,36H,1,3-4,15H2,(H,32,38)(H,33,37).

What are the key properties of 5-cyclobutyl-3-[4-[(2,6-dichlorobenzoyl)amino]-2-hydroxyphenyl]-N-[(4-fluorophenyl)methyl]pyrazole-1-carboxamide?

5-cyclobutyl-3-[4-[(2,6-dichlorobenzoyl)amino]-2-hydroxyphenyl]-N-[(4-fluorophenyl)methyl]pyrazole-1-carboxamide has a molecular weight of 553.42 g/mol, XLogP of 6.98, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-cyclobutyl-3-[4-[(2,6-dichlorobenzoyl)amino]-2-hydroxyphenyl]-N-[(4-fluorophenyl)methyl]pyrazole-1-carboxamide is sourced from PubChem (CID 135443370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).