5-cyclobutyl-N-[(2-fluorophenyl)methyl]-3-[2-hydroxy-4-[(1-methylpyrrole-2-carbonyl)amino]phenyl]pyrazole-1-carboxamide

C27H26FN5O3 — CID 154055245

About 5-cyclobutyl-N-[(2-fluorophenyl)methyl]-3-[2-hydroxy-4-[(1-methylpyrrole-2-carbonyl)amino]phenyl]pyrazole-1-carboxamide

5-cyclobutyl-N-[(2-fluorophenyl)methyl]-3-[2-hydroxy-4-[(1-methylpyrrole-2-carbonyl)amino]phenyl]pyrazole-1-carboxamide (PubChem CID 154055245) has the molecular formula C27H26FN5O3 and a molecular weight of 487.54 g/mol. Its IUPAC name is 5-cyclobutyl-N-[(2-fluorophenyl)methyl]-3-[2-hydroxy-4-[(1-methylpyrrole-2-carbonyl)amino]phenyl]pyrazole-1-carboxamide.

Molecular Properties

• Compound Name: 5-cyclobutyl-N-[(2-fluorophenyl)methyl]-3-[2-hydroxy-4-[(1-methylpyrrole-2-carbonyl)amino]phenyl]pyrazole-1-carboxamide
• PubChem CID: 154055245
• Molecular Formula: C27H26FN5O3
• Molecular Weight: 487.54 g/mol
• Exact Mass: 487.20
• IUPAC Name: 5-cyclobutyl-N-[(2-fluorophenyl)methyl]-3-[2-hydroxy-4-[(1-methylpyrrole-2-carbonyl)amino]phenyl]pyrazole-1-carboxamide
• SMILES: Cn1cccc1C(=O)Nc1ccc(-c2cc(C3CCC3)n(C(=O)NCc3ccccc3F)n2)c(O)c1
• InChI: InChI=1S/C27H26FN5O3/c1-32-13-5-10-23(32)26(35)30-19-11-12-20(25(34)14-19)22-15-24(17-7-4-8-17)33(31-22)27(36)29-16-18-6-2-3-9-21(18)28/h2-3,5-6,9-15,17,34H,4,7-8,16H2,1H3,(H,29,36)(H,30,35)
• InChIKey: RTYWAHNRIGOYCJ-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 101.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.54
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-cyclobutyl-N-[(2-fluorophenyl)methyl]-3-[2-hydroxy-4-[(1-methylpyrrole-2-carbonyl)amino]phenyl]pyrazole-1-carboxamide?

The IUPAC name of 5-cyclobutyl-N-[(2-fluorophenyl)methyl]-3-[2-hydroxy-4-[(1-methylpyrrole-2-carbonyl)amino]phenyl]pyrazole-1-carboxamide (CID 154055245) is 5-cyclobutyl-N-[(2-fluorophenyl)methyl]-3-[2-hydroxy-4-[(1-methylpyrrole-2-carbonyl)amino]phenyl]pyrazole-1-carboxamide.

What is the SMILES notation for 5-cyclobutyl-N-[(2-fluorophenyl)methyl]-3-[2-hydroxy-4-[(1-methylpyrrole-2-carbonyl)amino]phenyl]pyrazole-1-carboxamide?

The canonical SMILES for 5-cyclobutyl-N-[(2-fluorophenyl)methyl]-3-[2-hydroxy-4-[(1-methylpyrrole-2-carbonyl)amino]phenyl]pyrazole-1-carboxamide is Cn1cccc1C(=O)Nc1ccc(-c2cc(C3CCC3)n(C(=O)NCc3ccccc3F)n2)c(O)c1.

What is the InChIKey of 5-cyclobutyl-N-[(2-fluorophenyl)methyl]-3-[2-hydroxy-4-[(1-methylpyrrole-2-carbonyl)amino]phenyl]pyrazole-1-carboxamide?

The InChIKey is RTYWAHNRIGOYCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN5O3/c1-32-13-5-10-23(32)26(35)30-19-11-12-20(25(34)14-19)22-15-24(17-7-4-8-17)33(31-22)27(36)29-16-18-6-2-3-9-21(18)28/h2-3,5-6,9-15,17,34H,4,7-8,16H2,1H3,(H,29,36)(H,30,35).

What are the key properties of 5-cyclobutyl-N-[(2-fluorophenyl)methyl]-3-[2-hydroxy-4-[(1-methylpyrrole-2-carbonyl)amino]phenyl]pyrazole-1-carboxamide?

5-cyclobutyl-N-[(2-fluorophenyl)methyl]-3-[2-hydroxy-4-[(1-methylpyrrole-2-carbonyl)amino]phenyl]pyrazole-1-carboxamide has a molecular weight of 487.54 g/mol, XLogP of 5.01, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-cyclobutyl-N-[(2-fluorophenyl)methyl]-3-[2-hydroxy-4-[(1-methylpyrrole-2-carbonyl)amino]phenyl]pyrazole-1-carboxamide is sourced from PubChem (CID 154055245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).