N-benzyl-2-chloro-2-fluoroacetamide;N-(7-ethyl-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl)-3-(trifluoromethyl)benzamide

C31H28ClF4N5O3 — CID 177014476

About N-benzyl-2-chloro-2-fluoroacetamide;N-(7-ethyl-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl)-3-(trifluoromethyl)benzamide

N-benzyl-2-chloro-2-fluoroacetamide;N-(7-ethyl-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl)-3-(trifluoromethyl)benzamide (PubChem CID 177014476) has the molecular formula C31H28ClF4N5O3 and a molecular weight of 630.04 g/mol. Its IUPAC name is N-benzyl-2-chloro-2-fluoroacetamide;N-(7-ethyl-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl)-3-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-benzyl-2-chloro-2-fluoroacetamide;N-(7-ethyl-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl)-3-(trifluoromethyl)benzamide
• PubChem CID: 177014476
• Molecular Formula: C31H28ClF4N5O3
• Molecular Weight: 630.04 g/mol
• Exact Mass: 629.18
• IUPAC Name: N-benzyl-2-chloro-2-fluoroacetamide;N-(7-ethyl-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl)-3-(trifluoromethyl)benzamide
• SMILES: CCN1C(=O)C(NC(=O)c2cccc(C(F)(F)F)c2)Cc2cnn(-c3ccccc3)c21.O=C(NCc1ccccc1)C(F)Cl
• InChI: InChI=1S/C22H19F3N4O2.C9H9ClFNO/c1-2-28-20-15(13-26-29(20)17-9-4-3-5-10-17)12-18(21(28)31)27-19(30)14-7-6-8-16(11-14)22(23,24)25;10-8(11)9(13)12-6-7-4-2-1-3-5-7/h3-11,13,18H,2,12H2,1H3,(H,27,30);1-5,8H,6H2,(H,12,13)
• InChIKey: CQOHDWIWRWDVTL-UHFFFAOYSA-N
• XLogP: 5.44
• TPSA: 96.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.04
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-chloro-2-fluoroacetamide;N-(7-ethyl-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl)-3-(trifluoromethyl)benzamide?

The IUPAC name of N-benzyl-2-chloro-2-fluoroacetamide;N-(7-ethyl-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl)-3-(trifluoromethyl)benzamide (CID 177014476) is N-benzyl-2-chloro-2-fluoroacetamide;N-(7-ethyl-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl)-3-(trifluoromethyl)benzamide.

What is the SMILES notation for N-benzyl-2-chloro-2-fluoroacetamide;N-(7-ethyl-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl)-3-(trifluoromethyl)benzamide?

The canonical SMILES for N-benzyl-2-chloro-2-fluoroacetamide;N-(7-ethyl-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl)-3-(trifluoromethyl)benzamide is CCN1C(=O)C(NC(=O)c2cccc(C(F)(F)F)c2)Cc2cnn(-c3ccccc3)c21.O=C(NCc1ccccc1)C(F)Cl.

What is the InChIKey of N-benzyl-2-chloro-2-fluoroacetamide;N-(7-ethyl-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl)-3-(trifluoromethyl)benzamide?

The InChIKey is CQOHDWIWRWDVTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N4O2.C9H9ClFNO/c1-2-28-20-15(13-26-29(20)17-9-4-3-5-10-17)12-18(21(28)31)27-19(30)14-7-6-8-16(11-14)22(23,24)25;10-8(11)9(13)12-6-7-4-2-1-3-5-7/h3-11,13,18H,2,12H2,1H3,(H,27,30);1-5,8H,6H2,(H,12,13).

What are the key properties of N-benzyl-2-chloro-2-fluoroacetamide;N-(7-ethyl-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl)-3-(trifluoromethyl)benzamide?

N-benzyl-2-chloro-2-fluoroacetamide;N-(7-ethyl-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl)-3-(trifluoromethyl)benzamide has a molecular weight of 630.04 g/mol, XLogP of 5.44, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-2-chloro-2-fluoroacetamide;N-(7-ethyl-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl)-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 177014476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).