5-[[2,4-dichloro-5-(5-fluoro-2-pyridinyl)benzoyl]amino]-N-[(3S)-5-oxopyrrolidin-3-yl]-1-phenylpyrazole-3-carboxamide

C26H19Cl2FN6O3 — CID 126962923

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

5-[[2,4-dichloro-5-(5-fluoro-2-pyridinyl)benzoyl]amino]-N-[(3S)-5-oxopyrrolidin-3-yl]-1-phenylpyrazole-3-carboxamide (PubChem CID 126962923) has the molecular formula C26H19Cl2FN6O3 and a molecular weight of 553.38 g/mol. Its IUPAC name is 5-[[2,4-dichloro-5-(5-fluoro-2-pyridinyl)benzoyl]amino]-N-[(3S)-5-oxopyrrolidin-3-yl]-1-phenylpyrazole-3-carboxamide.

Molecular Properties

• Compound Name: 5-[[2,4-dichloro-5-(5-fluoro-2-pyridinyl)benzoyl]amino]-N-[(3S)-5-oxopyrrolidin-3-yl]-1-phenylpyrazole-3-carboxamide
• PubChem CID: 126962923
• Molecular Formula: C26H19Cl2FN6O3
• Molecular Weight: 553.38 g/mol
• Exact Mass: 552.09
• IUPAC Name: 5-[[2,4-dichloro-5-(5-fluoro-2-pyridinyl)benzoyl]amino]-N-[(3S)-5-oxopyrrolidin-3-yl]-1-phenylpyrazole-3-carboxamide
• SMILES: O=C1C[C@H](NC(=O)c2cc(NC(=O)c3cc(-c4ccc(F)cn4)c(Cl)cc3Cl)n(-c3ccccc3)n2)CN1
• InChI: InChI=1S/C26H19Cl2FN6O3/c27-19-10-20(28)18(9-17(19)21-7-6-14(29)12-30-21)25(37)33-23-11-22(26(38)32-15-8-24(36)31-13-15)34-35(23)16-4-2-1-3-5-16/h1-7,9-12,15H,8,13H2,(H,31,36)(H,32,38)(H,33,37)/t15-/m0/s1
• InChIKey: LSUIRSZWVXXJAY-HNNXBMFYSA-N
• XLogP: 4.25
• TPSA: 118.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.38
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 5-[[2,4-dichloro-5-(5-fluoro-2-pyridinyl)benzoyl]amino]-N-[(3S)-5-oxopyrrolidin-3-yl]-1-phenylpyrazole-3-carboxamide (CID 126962923) is 5-[[2,4-dichloro-5-(5-fluoro-2-pyridinyl)benzoyl]amino]-N-[(3S)-5-oxopyrrolidin-3-yl]-1-phenylpyrazole-3-carboxamide.

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

The canonical SMILES for 5-[[2,4-dichloro-5-(5-fluoro-2-pyridinyl)benzoyl]amino]-N-[(3S)-5-oxopyrrolidin-3-yl]-1-phenylpyrazole-3-carboxamide is O=C1C[C@H](NC(=O)c2cc(NC(=O)c3cc(-c4ccc(F)cn4)c(Cl)cc3Cl)n(-c3ccccc3)n2)CN1.

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

The InChIKey is LSUIRSZWVXXJAY-HNNXBMFYSA-N. The full InChI is InChI=1S/C26H19Cl2FN6O3/c27-19-10-20(28)18(9-17(19)21-7-6-14(29)12-30-21)25(37)33-23-11-22(26(38)32-15-8-24(36)31-13-15)34-35(23)16-4-2-1-3-5-16/h1-7,9-12,15H,8,13H2,(H,31,36)(H,32,38)(H,33,37)/t15-/m0/s1.

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

5-[[2,4-dichloro-5-(5-fluoro-2-pyridinyl)benzoyl]amino]-N-[(3S)-5-oxopyrrolidin-3-yl]-1-phenylpyrazole-3-carboxamide has a molecular weight of 553.38 g/mol, XLogP of 4.25, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[2,4-dichloro-5-(5-fluoro-2-pyridinyl)benzoyl]amino]-N-[(3S)-5-oxopyrrolidin-3-yl]-1-phenylpyrazole-3-carboxamide is sourced from PubChem (CID 126962923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).