2-chloro-N-[4-[5-cyclobutyl-1-[(2-fluorophenyl)methylcarbamoyl]pyrazol-3-yl]-3-hydroxyphenyl]pyridine-3-carboxamide

C27H23ClFN5O3 — CID 154055351

About 2-chloro-N-[4-[5-cyclobutyl-1-[(2-fluorophenyl)methylcarbamoyl]pyrazol-3-yl]-3-hydroxyphenyl]pyridine-3-carboxamide

2-chloro-N-[4-[5-cyclobutyl-1-[(2-fluorophenyl)methylcarbamoyl]pyrazol-3-yl]-3-hydroxyphenyl]pyridine-3-carboxamide (PubChem CID 154055351) has the molecular formula C27H23ClFN5O3 and a molecular weight of 519.96 g/mol. Its IUPAC name is 2-chloro-N-[4-[5-cyclobutyl-1-[(2-fluorophenyl)methylcarbamoyl]pyrazol-3-yl]-3-hydroxyphenyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 2-chloro-N-[4-[5-cyclobutyl-1-[(2-fluorophenyl)methylcarbamoyl]pyrazol-3-yl]-3-hydroxyphenyl]pyridine-3-carboxamide
• PubChem CID: 154055351
• Molecular Formula: C27H23ClFN5O3
• Molecular Weight: 519.96 g/mol
• Exact Mass: 519.15
• IUPAC Name: 2-chloro-N-[4-[5-cyclobutyl-1-[(2-fluorophenyl)methylcarbamoyl]pyrazol-3-yl]-3-hydroxyphenyl]pyridine-3-carboxamide
• SMILES: O=C(Nc1ccc(-c2cc(C3CCC3)n(C(=O)NCc3ccccc3F)n2)c(O)c1)c1cccnc1Cl
• InChI: InChI=1S/C27H23ClFN5O3/c28-25-20(8-4-12-30-25)26(36)32-18-10-11-19(24(35)13-18)22-14-23(16-6-3-7-16)34(33-22)27(37)31-15-17-5-1-2-9-21(17)29/h1-2,4-5,8-14,16,35H,3,6-7,15H2,(H,31,37)(H,32,36)
• InChIKey: DJAXGKDHLHVKPQ-UHFFFAOYSA-N
• XLogP: 5.72
• TPSA: 109.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.96
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[4-[5-cyclobutyl-1-[(2-fluorophenyl)methylcarbamoyl]pyrazol-3-yl]-3-hydroxyphenyl]pyridine-3-carboxamide?

The IUPAC name of 2-chloro-N-[4-[5-cyclobutyl-1-[(2-fluorophenyl)methylcarbamoyl]pyrazol-3-yl]-3-hydroxyphenyl]pyridine-3-carboxamide (CID 154055351) is 2-chloro-N-[4-[5-cyclobutyl-1-[(2-fluorophenyl)methylcarbamoyl]pyrazol-3-yl]-3-hydroxyphenyl]pyridine-3-carboxamide.

What is the SMILES notation for 2-chloro-N-[4-[5-cyclobutyl-1-[(2-fluorophenyl)methylcarbamoyl]pyrazol-3-yl]-3-hydroxyphenyl]pyridine-3-carboxamide?

The canonical SMILES for 2-chloro-N-[4-[5-cyclobutyl-1-[(2-fluorophenyl)methylcarbamoyl]pyrazol-3-yl]-3-hydroxyphenyl]pyridine-3-carboxamide is O=C(Nc1ccc(-c2cc(C3CCC3)n(C(=O)NCc3ccccc3F)n2)c(O)c1)c1cccnc1Cl.

What is the InChIKey of 2-chloro-N-[4-[5-cyclobutyl-1-[(2-fluorophenyl)methylcarbamoyl]pyrazol-3-yl]-3-hydroxyphenyl]pyridine-3-carboxamide?

The InChIKey is DJAXGKDHLHVKPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClFN5O3/c28-25-20(8-4-12-30-25)26(36)32-18-10-11-19(24(35)13-18)22-14-23(16-6-3-7-16)34(33-22)27(37)31-15-17-5-1-2-9-21(17)29/h1-2,4-5,8-14,16,35H,3,6-7,15H2,(H,31,37)(H,32,36).

What are the key properties of 2-chloro-N-[4-[5-cyclobutyl-1-[(2-fluorophenyl)methylcarbamoyl]pyrazol-3-yl]-3-hydroxyphenyl]pyridine-3-carboxamide?

2-chloro-N-[4-[5-cyclobutyl-1-[(2-fluorophenyl)methylcarbamoyl]pyrazol-3-yl]-3-hydroxyphenyl]pyridine-3-carboxamide has a molecular weight of 519.96 g/mol, XLogP of 5.72, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-[4-[5-cyclobutyl-1-[(2-fluorophenyl)methylcarbamoyl]pyrazol-3-yl]-3-hydroxyphenyl]pyridine-3-carboxamide is sourced from PubChem (CID 154055351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).