5-[[2,4-dichloro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-N-(1,2-oxazol-3-ylmethyl)-1-phenylpyrazole-3-carboxamide

C26H17Cl2FN6O3 — CID 126963033

About 5-[[2,4-dichloro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-N-(1,2-oxazol-3-ylmethyl)-1-phenylpyrazole-3-carboxamide

5-[[2,4-dichloro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-N-(1,2-oxazol-3-ylmethyl)-1-phenylpyrazole-3-carboxamide (PubChem CID 126963033) has the molecular formula C26H17Cl2FN6O3 and a molecular weight of 551.37 g/mol. Its IUPAC name is 5-[[2,4-dichloro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-N-(1,2-oxazol-3-ylmethyl)-1-phenylpyrazole-3-carboxamide.

Molecular Properties

• Compound Name: 5-[[2,4-dichloro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-N-(1,2-oxazol-3-ylmethyl)-1-phenylpyrazole-3-carboxamide
• PubChem CID: 126963033
• Molecular Formula: C26H17Cl2FN6O3
• Molecular Weight: 551.37 g/mol
• Exact Mass: 550.07
• IUPAC Name: 5-[[2,4-dichloro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-N-(1,2-oxazol-3-ylmethyl)-1-phenylpyrazole-3-carboxamide
• SMILES: O=C(NCc1ccon1)c1cc(NC(=O)c2cc(-c3ncccc3F)c(Cl)cc2Cl)n(-c2ccccc2)n1
• InChI: InChI=1S/C26H17Cl2FN6O3/c27-19-12-20(28)18(11-17(19)24-21(29)7-4-9-30-24)25(36)32-23-13-22(26(37)31-14-15-8-10-38-34-15)33-35(23)16-5-2-1-3-6-16/h1-13H,14H2,(H,31,37)(H,32,36)
• InChIKey: LZBDDZMLORLMGY-UHFFFAOYSA-N
• XLogP: 5.55
• TPSA: 114.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.37
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[[2,4-dichloro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-N-(1,2-oxazol-3-ylmethyl)-1-phenylpyrazole-3-carboxamide?

The IUPAC name of 5-[[2,4-dichloro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-N-(1,2-oxazol-3-ylmethyl)-1-phenylpyrazole-3-carboxamide (CID 126963033) is 5-[[2,4-dichloro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-N-(1,2-oxazol-3-ylmethyl)-1-phenylpyrazole-3-carboxamide.

What is the SMILES notation for 5-[[2,4-dichloro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-N-(1,2-oxazol-3-ylmethyl)-1-phenylpyrazole-3-carboxamide?

The canonical SMILES for 5-[[2,4-dichloro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-N-(1,2-oxazol-3-ylmethyl)-1-phenylpyrazole-3-carboxamide is O=C(NCc1ccon1)c1cc(NC(=O)c2cc(-c3ncccc3F)c(Cl)cc2Cl)n(-c2ccccc2)n1.

What is the InChIKey of 5-[[2,4-dichloro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-N-(1,2-oxazol-3-ylmethyl)-1-phenylpyrazole-3-carboxamide?

The InChIKey is LZBDDZMLORLMGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17Cl2FN6O3/c27-19-12-20(28)18(11-17(19)24-21(29)7-4-9-30-24)25(36)32-23-13-22(26(37)31-14-15-8-10-38-34-15)33-35(23)16-5-2-1-3-6-16/h1-13H,14H2,(H,31,37)(H,32,36).

What are the key properties of 5-[[2,4-dichloro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-N-(1,2-oxazol-3-ylmethyl)-1-phenylpyrazole-3-carboxamide?

5-[[2,4-dichloro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-N-(1,2-oxazol-3-ylmethyl)-1-phenylpyrazole-3-carboxamide has a molecular weight of 551.37 g/mol, XLogP of 5.55, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[2,4-dichloro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-N-(1,2-oxazol-3-ylmethyl)-1-phenylpyrazole-3-carboxamide is sourced from PubChem (CID 126963033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).