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

C25H16Cl2FN7O3 — CID 126962878

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

5-[[2,4-dichloro-5-(5-fluoro-2-pyridinyl)benzoyl]amino]-N-(1,3,4-oxadiazol-2-ylmethyl)-1-phenylpyrazole-3-carboxamide (PubChem CID 126962878) has the molecular formula C25H16Cl2FN7O3 and a molecular weight of 552.35 g/mol. Its IUPAC name is 5-[[2,4-dichloro-5-(5-fluoro-2-pyridinyl)benzoyl]amino]-N-(1,3,4-oxadiazol-2-ylmethyl)-1-phenylpyrazole-3-carboxamide.

Molecular Properties

• Compound Name: 5-[[2,4-dichloro-5-(5-fluoro-2-pyridinyl)benzoyl]amino]-N-(1,3,4-oxadiazol-2-ylmethyl)-1-phenylpyrazole-3-carboxamide
• PubChem CID: 126962878
• Molecular Formula: C25H16Cl2FN7O3
• Molecular Weight: 552.35 g/mol
• Exact Mass: 551.07
• IUPAC Name: 5-[[2,4-dichloro-5-(5-fluoro-2-pyridinyl)benzoyl]amino]-N-(1,3,4-oxadiazol-2-ylmethyl)-1-phenylpyrazole-3-carboxamide
• SMILES: O=C(NCc1nnco1)c1cc(NC(=O)c2cc(-c3ccc(F)cn3)c(Cl)cc2Cl)n(-c2ccccc2)n1
• InChI: InChI=1S/C25H16Cl2FN7O3/c26-18-9-19(27)17(8-16(18)20-7-6-14(28)11-29-20)24(36)32-22-10-21(25(37)30-12-23-33-31-13-38-23)34-35(22)15-4-2-1-3-5-15/h1-11,13H,12H2,(H,30,37)(H,32,36)
• InChIKey: SJMISGCAHYIJET-UHFFFAOYSA-N
• XLogP: 4.95
• TPSA: 127.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.35
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 5-[[2,4-dichloro-5-(5-fluoro-2-pyridinyl)benzoyl]amino]-N-(1,3,4-oxadiazol-2-ylmethyl)-1-phenylpyrazole-3-carboxamide (CID 126962878) is 5-[[2,4-dichloro-5-(5-fluoro-2-pyridinyl)benzoyl]amino]-N-(1,3,4-oxadiazol-2-ylmethyl)-1-phenylpyrazole-3-carboxamide.

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

The canonical SMILES for 5-[[2,4-dichloro-5-(5-fluoro-2-pyridinyl)benzoyl]amino]-N-(1,3,4-oxadiazol-2-ylmethyl)-1-phenylpyrazole-3-carboxamide is O=C(NCc1nnco1)c1cc(NC(=O)c2cc(-c3ccc(F)cn3)c(Cl)cc2Cl)n(-c2ccccc2)n1.

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

The InChIKey is SJMISGCAHYIJET-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16Cl2FN7O3/c26-18-9-19(27)17(8-16(18)20-7-6-14(28)11-29-20)24(36)32-22-10-21(25(37)30-12-23-33-31-13-38-23)34-35(22)15-4-2-1-3-5-15/h1-11,13H,12H2,(H,30,37)(H,32,36).

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

5-[[2,4-dichloro-5-(5-fluoro-2-pyridinyl)benzoyl]amino]-N-(1,3,4-oxadiazol-2-ylmethyl)-1-phenylpyrazole-3-carboxamide has a molecular weight of 552.35 g/mol, XLogP of 4.95, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[2,4-dichloro-5-(5-fluoro-2-pyridinyl)benzoyl]amino]-N-(1,3,4-oxadiazol-2-ylmethyl)-1-phenylpyrazole-3-carboxamide is sourced from PubChem (CID 126962878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).