5-[[2-chloro-4-fluoro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-N-[(2S)-1-hydroxypropan-2-yl]-1-phenylpyrazole-3-carboxamide

C25H20ClF2N5O3 — CID 126962970

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

5-[[2-chloro-4-fluoro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-N-[(2S)-1-hydroxypropan-2-yl]-1-phenylpyrazole-3-carboxamide (PubChem CID 126962970) has the molecular formula C25H20ClF2N5O3 and a molecular weight of 511.92 g/mol. Its IUPAC name is 5-[[2-chloro-4-fluoro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-N-[(2S)-1-hydroxypropan-2-yl]-1-phenylpyrazole-3-carboxamide.

Molecular Properties

• Compound Name: 5-[[2-chloro-4-fluoro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-N-[(2S)-1-hydroxypropan-2-yl]-1-phenylpyrazole-3-carboxamide
• PubChem CID: 126962970
• Molecular Formula: C25H20ClF2N5O3
• Molecular Weight: 511.92 g/mol
• Exact Mass: 511.12
• IUPAC Name: 5-[[2-chloro-4-fluoro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-N-[(2S)-1-hydroxypropan-2-yl]-1-phenylpyrazole-3-carboxamide
• SMILES: C[C@@H](CO)NC(=O)c1cc(NC(=O)c2cc(-c3ncccc3F)c(F)cc2Cl)n(-c2ccccc2)n1
• InChI: InChI=1S/C25H20ClF2N5O3/c1-14(13-34)30-25(36)21-12-22(33(32-21)15-6-3-2-4-7-15)31-24(35)16-10-17(20(28)11-18(16)26)23-19(27)8-5-9-29-23/h2-12,14,34H,13H2,1H3,(H,30,36)(H,31,35)/t14-/m0/s1
• InChIKey: NHUIOAVRSHWMLV-AWEZNQCLSA-N
• XLogP: 4.23
• TPSA: 109.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.92
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 5-[[2-chloro-4-fluoro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-N-[(2S)-1-hydroxypropan-2-yl]-1-phenylpyrazole-3-carboxamide (CID 126962970) is 5-[[2-chloro-4-fluoro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-N-[(2S)-1-hydroxypropan-2-yl]-1-phenylpyrazole-3-carboxamide.

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

The canonical SMILES for 5-[[2-chloro-4-fluoro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-N-[(2S)-1-hydroxypropan-2-yl]-1-phenylpyrazole-3-carboxamide is C[C@@H](CO)NC(=O)c1cc(NC(=O)c2cc(-c3ncccc3F)c(F)cc2Cl)n(-c2ccccc2)n1.

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

The InChIKey is NHUIOAVRSHWMLV-AWEZNQCLSA-N. The full InChI is InChI=1S/C25H20ClF2N5O3/c1-14(13-34)30-25(36)21-12-22(33(32-21)15-6-3-2-4-7-15)31-24(35)16-10-17(20(28)11-18(16)26)23-19(27)8-5-9-29-23/h2-12,14,34H,13H2,1H3,(H,30,36)(H,31,35)/t14-/m0/s1.

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

5-[[2-chloro-4-fluoro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-N-[(2S)-1-hydroxypropan-2-yl]-1-phenylpyrazole-3-carboxamide has a molecular weight of 511.92 g/mol, XLogP of 4.23, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[2-chloro-4-fluoro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-N-[(2S)-1-hydroxypropan-2-yl]-1-phenylpyrazole-3-carboxamide is sourced from PubChem (CID 126962970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).