N-[3-[3-[4-[(2-methoxyacetyl)amino]phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide

C29H22F3N5O3 — CID 69131136

About N-[3-[3-[4-[(2-methoxyacetyl)amino]phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide

N-[3-[3-[4-[(2-methoxyacetyl)amino]phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide (PubChem CID 69131136) has the molecular formula C29H22F3N5O3 and a molecular weight of 545.52 g/mol. Its IUPAC name is N-[3-[3-[4-[(2-methoxyacetyl)amino]phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[3-[3-[4-[(2-methoxyacetyl)amino]phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide
• PubChem CID: 69131136
• Molecular Formula: C29H22F3N5O3
• Molecular Weight: 545.52 g/mol
• Exact Mass: 545.17
• IUPAC Name: N-[3-[3-[4-[(2-methoxyacetyl)amino]phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide
• SMILES: COCC(=O)Nc1ccc(-c2cnn3c(-c4cccc(NC(=O)c5cccc(C(F)(F)F)c5)c4)ccnc23)cc1
• InChI: InChI=1S/C29H22F3N5O3/c1-40-17-26(38)35-22-10-8-18(9-11-22)24-16-34-37-25(12-13-33-27(24)37)19-4-3-7-23(15-19)36-28(39)20-5-2-6-21(14-20)29(30,31)32/h2-16H,17H2,1H3,(H,35,38)(H,36,39)
• InChIKey: AUMLOHNIMVWZIC-UHFFFAOYSA-N
• XLogP: 5.92
• TPSA: 97.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.52
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-[4-[(2-methoxyacetyl)amino]phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide?

The IUPAC name of N-[3-[3-[4-[(2-methoxyacetyl)amino]phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide (CID 69131136) is N-[3-[3-[4-[(2-methoxyacetyl)amino]phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide.

What is the SMILES notation for N-[3-[3-[4-[(2-methoxyacetyl)amino]phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide?

The canonical SMILES for N-[3-[3-[4-[(2-methoxyacetyl)amino]phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide is COCC(=O)Nc1ccc(-c2cnn3c(-c4cccc(NC(=O)c5cccc(C(F)(F)F)c5)c4)ccnc23)cc1.

What is the InChIKey of N-[3-[3-[4-[(2-methoxyacetyl)amino]phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide?

The InChIKey is AUMLOHNIMVWZIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22F3N5O3/c1-40-17-26(38)35-22-10-8-18(9-11-22)24-16-34-37-25(12-13-33-27(24)37)19-4-3-7-23(15-19)36-28(39)20-5-2-6-21(14-20)29(30,31)32/h2-16H,17H2,1H3,(H,35,38)(H,36,39).

What are the key properties of N-[3-[3-[4-[(2-methoxyacetyl)amino]phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide?

N-[3-[3-[4-[(2-methoxyacetyl)amino]phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 545.52 g/mol, XLogP of 5.92, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[3-[4-[(2-methoxyacetyl)amino]phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 69131136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).