5-[(2-chloro-4-fluoro-5-pyridin-2-ylbenzoyl)amino]-N-[(6-methoxy-3-pyridinyl)methyl]-1-phenylpyrazole-3-carboxamide

C29H22ClFN6O3 — CID 126963126

IUPAC5-[(2-chloro-4-fluoro-5-pyridin-2-ylbenzoyl)amino]-N-[(6-methoxy-3-pyridinyl)methyl]-1-phenylpyrazole-3-carboxamide
SMILESCOc1ccc(CNC(=O)c2cc(NC(=O)c3cc(-c4ccccn4)c(F)cc3Cl)n(-c3ccccc3)n2)cn1
InChIInChI=1S/C29H22ClFN6O3/c1-40-27-11-10-18(16-33-27)17-34-29(39)25-15-26(37(36-25)19-7-3-2-4-8-19)35-28(38)20-13-21(23(31)14-22(20)30)24-9-5-6-12-32-24/h2-16H,17H2,1H3,(H,34,39)(H,35,38)
InChIKeyLJHNLXCCBZJTDT-UHFFFAOYSA-N
MW556.99 g/mol
LogP5.31
Rot. Bonds8

About 5-[(2-chloro-4-fluoro-5-pyridin-2-ylbenzoyl)amino]-N-[(6-methoxy-3-pyridinyl)methyl]-1-phenylpyrazole-3-carboxamide

5-[(2-chloro-4-fluoro-5-pyridin-2-ylbenzoyl)amino]-N-[(6-methoxy-3-pyridinyl)methyl]-1-phenylpyrazole-3-carboxamide (PubChem CID 126963126) has the molecular formula C29H22ClFN6O3 and a molecular weight of 556.99 g/mol. Its IUPAC name is 5-[(2-chloro-4-fluoro-5-pyridin-2-ylbenzoyl)amino]-N-[(6-methoxy-3-pyridinyl)methyl]-1-phenylpyrazole-3-carboxamide.

Molecular Properties

Compound Name5-[(2-chloro-4-fluoro-5-pyridin-2-ylbenzoyl)amino]-N-[(6-methoxy-3-pyridinyl)methyl]-1-phenylpyrazole-3-carboxamide
PubChem CID126963126
Molecular FormulaC29H22ClFN6O3
Molecular Weight556.99 g/mol
Exact Mass556.14
IUPAC Name5-[(2-chloro-4-fluoro-5-pyridin-2-ylbenzoyl)amino]-N-[(6-methoxy-3-pyridinyl)methyl]-1-phenylpyrazole-3-carboxamide
SMILESCOc1ccc(CNC(=O)c2cc(NC(=O)c3cc(-c4ccccn4)c(F)cc3Cl)n(-c3ccccc3)n2)cn1
InChIInChI=1S/C29H22ClFN6O3/c1-40-27-11-10-18(16-33-27)17-34-29(39)25-15-26(37(36-25)19-7-3-2-4-8-19)35-28(38)20-13-21(23(31)14-22(20)30)24-9-5-6-12-32-24/h2-16H,17H2,1H3,(H,34,39)(H,35,38)
InChIKeyLJHNLXCCBZJTDT-UHFFFAOYSA-N
XLogP5.31
TPSA111.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.99
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 5-[(2-chloro-4-fluoro-5-pyridin-2-ylbenzoyl)amino]-N-[(6-methoxy-3-pyridinyl)methyl]-1-phenylpyrazole-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[(2-chloro-4-fluoro-5-pyridin-2-ylbenzoyl)amino]-N-[(6-methoxy-3-pyridinyl)methyl]-1-phenylpyrazole-3-carboxamide?
The IUPAC name of 5-[(2-chloro-4-fluoro-5-pyridin-2-ylbenzoyl)amino]-N-[(6-methoxy-3-pyridinyl)methyl]-1-phenylpyrazole-3-carboxamide (CID 126963126) is 5-[(2-chloro-4-fluoro-5-pyridin-2-ylbenzoyl)amino]-N-[(6-methoxy-3-pyridinyl)methyl]-1-phenylpyrazole-3-carboxamide.
What is the SMILES notation for 5-[(2-chloro-4-fluoro-5-pyridin-2-ylbenzoyl)amino]-N-[(6-methoxy-3-pyridinyl)methyl]-1-phenylpyrazole-3-carboxamide?
The canonical SMILES for 5-[(2-chloro-4-fluoro-5-pyridin-2-ylbenzoyl)amino]-N-[(6-methoxy-3-pyridinyl)methyl]-1-phenylpyrazole-3-carboxamide is COc1ccc(CNC(=O)c2cc(NC(=O)c3cc(-c4ccccn4)c(F)cc3Cl)n(-c3ccccc3)n2)cn1.
What is the InChIKey of 5-[(2-chloro-4-fluoro-5-pyridin-2-ylbenzoyl)amino]-N-[(6-methoxy-3-pyridinyl)methyl]-1-phenylpyrazole-3-carboxamide?
The InChIKey is LJHNLXCCBZJTDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22ClFN6O3/c1-40-27-11-10-18(16-33-27)17-34-29(39)25-15-26(37(36-25)19-7-3-2-4-8-19)35-28(38)20-13-21(23(31)14-22(20)30)24-9-5-6-12-32-24/h2-16H,17H2,1H3,(H,34,39)(H,35,38).
What are the key properties of 5-[(2-chloro-4-fluoro-5-pyridin-2-ylbenzoyl)amino]-N-[(6-methoxy-3-pyridinyl)methyl]-1-phenylpyrazole-3-carboxamide?
5-[(2-chloro-4-fluoro-5-pyridin-2-ylbenzoyl)amino]-N-[(6-methoxy-3-pyridinyl)methyl]-1-phenylpyrazole-3-carboxamide has a molecular weight of 556.99 g/mol, XLogP of 5.31, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-chloro-4-fluoro-5-pyridin-2-ylbenzoyl)amino]-N-[(6-methoxy-3-pyridinyl)methyl]-1-phenylpyrazole-3-carboxamide is sourced from PubChem (CID 126963126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).