5-[[2-chloro-5-(3-fluoro-2-pyridinyl)-4-methoxybenzoyl]amino]-1-phenyl-N-(1H-pyrazol-4-ylmethyl)pyrazole-3-carboxamide

C27H21ClFN7O3 — CID 134135883

About 5-[[2-chloro-5-(3-fluoro-2-pyridinyl)-4-methoxybenzoyl]amino]-1-phenyl-N-(1H-pyrazol-4-ylmethyl)pyrazole-3-carboxamide

5-[[2-chloro-5-(3-fluoro-2-pyridinyl)-4-methoxybenzoyl]amino]-1-phenyl-N-(1H-pyrazol-4-ylmethyl)pyrazole-3-carboxamide (PubChem CID 134135883) has the molecular formula C27H21ClFN7O3 and a molecular weight of 545.96 g/mol. Its IUPAC name is 5-[[2-chloro-5-(3-fluoro-2-pyridinyl)-4-methoxybenzoyl]amino]-1-phenyl-N-(1H-pyrazol-4-ylmethyl)pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: 5-[[2-chloro-5-(3-fluoro-2-pyridinyl)-4-methoxybenzoyl]amino]-1-phenyl-N-(1H-pyrazol-4-ylmethyl)pyrazole-3-carboxamide
• PubChem CID: 134135883
• Molecular Formula: C27H21ClFN7O3
• Molecular Weight: 545.96 g/mol
• Exact Mass: 545.14
• IUPAC Name: 5-[[2-chloro-5-(3-fluoro-2-pyridinyl)-4-methoxybenzoyl]amino]-1-phenyl-N-(1H-pyrazol-4-ylmethyl)pyrazole-3-carboxamide
• SMILES: COc1cc(Cl)c(C(=O)Nc2cc(C(=O)NCc3cn[nH]c3)nn2-c2ccccc2)cc1-c1ncccc1F
• InChI: InChI=1S/C27H21ClFN7O3/c1-39-23-11-20(28)18(10-19(23)25-21(29)8-5-9-30-25)26(37)34-24-12-22(27(38)31-13-16-14-32-33-15-16)35-36(24)17-6-3-2-4-7-17/h2-12,14-15H,13H2,1H3,(H,31,38)(H,32,33)(H,34,37)
• InChIKey: IVNLJKKLKYLCAD-UHFFFAOYSA-N
• XLogP: 4.64
• TPSA: 126.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.96
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[[2-chloro-5-(3-fluoro-2-pyridinyl)-4-methoxybenzoyl]amino]-1-phenyl-N-(1H-pyrazol-4-ylmethyl)pyrazole-3-carboxamide?

The IUPAC name of 5-[[2-chloro-5-(3-fluoro-2-pyridinyl)-4-methoxybenzoyl]amino]-1-phenyl-N-(1H-pyrazol-4-ylmethyl)pyrazole-3-carboxamide (CID 134135883) is 5-[[2-chloro-5-(3-fluoro-2-pyridinyl)-4-methoxybenzoyl]amino]-1-phenyl-N-(1H-pyrazol-4-ylmethyl)pyrazole-3-carboxamide.

What is the SMILES notation for 5-[[2-chloro-5-(3-fluoro-2-pyridinyl)-4-methoxybenzoyl]amino]-1-phenyl-N-(1H-pyrazol-4-ylmethyl)pyrazole-3-carboxamide?

The canonical SMILES for 5-[[2-chloro-5-(3-fluoro-2-pyridinyl)-4-methoxybenzoyl]amino]-1-phenyl-N-(1H-pyrazol-4-ylmethyl)pyrazole-3-carboxamide is COc1cc(Cl)c(C(=O)Nc2cc(C(=O)NCc3cn[nH]c3)nn2-c2ccccc2)cc1-c1ncccc1F.

What is the InChIKey of 5-[[2-chloro-5-(3-fluoro-2-pyridinyl)-4-methoxybenzoyl]amino]-1-phenyl-N-(1H-pyrazol-4-ylmethyl)pyrazole-3-carboxamide?

The InChIKey is IVNLJKKLKYLCAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21ClFN7O3/c1-39-23-11-20(28)18(10-19(23)25-21(29)8-5-9-30-25)26(37)34-24-12-22(27(38)31-13-16-14-32-33-15-16)35-36(24)17-6-3-2-4-7-17/h2-12,14-15H,13H2,1H3,(H,31,38)(H,32,33)(H,34,37).

What are the key properties of 5-[[2-chloro-5-(3-fluoro-2-pyridinyl)-4-methoxybenzoyl]amino]-1-phenyl-N-(1H-pyrazol-4-ylmethyl)pyrazole-3-carboxamide?

5-[[2-chloro-5-(3-fluoro-2-pyridinyl)-4-methoxybenzoyl]amino]-1-phenyl-N-(1H-pyrazol-4-ylmethyl)pyrazole-3-carboxamide has a molecular weight of 545.96 g/mol, XLogP of 4.64, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[2-chloro-5-(3-fluoro-2-pyridinyl)-4-methoxybenzoyl]amino]-1-phenyl-N-(1H-pyrazol-4-ylmethyl)pyrazole-3-carboxamide is sourced from PubChem (CID 134135883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).