N-[2-[acetyl(methyl)amino]ethyl]-5-[(2-chloro-4-fluoro-5-pyridin-2-ylbenzoyl)amino]-1-phenylpyrazole-3-carboxamide

C27H24ClFN6O3 — CID 126962840

About N-[2-[acetyl(methyl)amino]ethyl]-5-[(2-chloro-4-fluoro-5-pyridin-2-ylbenzoyl)amino]-1-phenylpyrazole-3-carboxamide

N-[2-[acetyl(methyl)amino]ethyl]-5-[(2-chloro-4-fluoro-5-pyridin-2-ylbenzoyl)amino]-1-phenylpyrazole-3-carboxamide (PubChem CID 126962840) has the molecular formula C27H24ClFN6O3 and a molecular weight of 534.98 g/mol. Its IUPAC name is N-[2-[acetyl(methyl)amino]ethyl]-5-[(2-chloro-4-fluoro-5-pyridin-2-ylbenzoyl)amino]-1-phenylpyrazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[2-[acetyl(methyl)amino]ethyl]-5-[(2-chloro-4-fluoro-5-pyridin-2-ylbenzoyl)amino]-1-phenylpyrazole-3-carboxamide
• PubChem CID: 126962840
• Molecular Formula: C27H24ClFN6O3
• Molecular Weight: 534.98 g/mol
• Exact Mass: 534.16
• IUPAC Name: N-[2-[acetyl(methyl)amino]ethyl]-5-[(2-chloro-4-fluoro-5-pyridin-2-ylbenzoyl)amino]-1-phenylpyrazole-3-carboxamide
• SMILES: CC(=O)N(C)CCNC(=O)c1cc(NC(=O)c2cc(-c3ccccn3)c(F)cc2Cl)n(-c2ccccc2)n1
• InChI: InChI=1S/C27H24ClFN6O3/c1-17(36)34(2)13-12-31-27(38)24-16-25(35(33-24)18-8-4-3-5-9-18)32-26(37)19-14-20(22(29)15-21(19)28)23-10-6-7-11-30-23/h3-11,14-16H,12-13H2,1-2H3,(H,31,38)(H,32,37)
• InChIKey: RQCYMHVGMPFPID-UHFFFAOYSA-N
• XLogP: 4.19
• TPSA: 109.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.98
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[2-[acetyl(methyl)amino]ethyl]-5-[(2-chloro-4-fluoro-5-pyridin-2-ylbenzoyl)amino]-1-phenylpyrazole-3-carboxamide?

The IUPAC name of N-[2-[acetyl(methyl)amino]ethyl]-5-[(2-chloro-4-fluoro-5-pyridin-2-ylbenzoyl)amino]-1-phenylpyrazole-3-carboxamide (CID 126962840) is N-[2-[acetyl(methyl)amino]ethyl]-5-[(2-chloro-4-fluoro-5-pyridin-2-ylbenzoyl)amino]-1-phenylpyrazole-3-carboxamide.

What is the SMILES notation for N-[2-[acetyl(methyl)amino]ethyl]-5-[(2-chloro-4-fluoro-5-pyridin-2-ylbenzoyl)amino]-1-phenylpyrazole-3-carboxamide?

The canonical SMILES for N-[2-[acetyl(methyl)amino]ethyl]-5-[(2-chloro-4-fluoro-5-pyridin-2-ylbenzoyl)amino]-1-phenylpyrazole-3-carboxamide is CC(=O)N(C)CCNC(=O)c1cc(NC(=O)c2cc(-c3ccccn3)c(F)cc2Cl)n(-c2ccccc2)n1.

What is the InChIKey of N-[2-[acetyl(methyl)amino]ethyl]-5-[(2-chloro-4-fluoro-5-pyridin-2-ylbenzoyl)amino]-1-phenylpyrazole-3-carboxamide?

The InChIKey is RQCYMHVGMPFPID-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClFN6O3/c1-17(36)34(2)13-12-31-27(38)24-16-25(35(33-24)18-8-4-3-5-9-18)32-26(37)19-14-20(22(29)15-21(19)28)23-10-6-7-11-30-23/h3-11,14-16H,12-13H2,1-2H3,(H,31,38)(H,32,37).

What are the key properties of N-[2-[acetyl(methyl)amino]ethyl]-5-[(2-chloro-4-fluoro-5-pyridin-2-ylbenzoyl)amino]-1-phenylpyrazole-3-carboxamide?

N-[2-[acetyl(methyl)amino]ethyl]-5-[(2-chloro-4-fluoro-5-pyridin-2-ylbenzoyl)amino]-1-phenylpyrazole-3-carboxamide has a molecular weight of 534.98 g/mol, XLogP of 4.19, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[acetyl(methyl)amino]ethyl]-5-[(2-chloro-4-fluoro-5-pyridin-2-ylbenzoyl)amino]-1-phenylpyrazole-3-carboxamide is sourced from PubChem (CID 126962840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).