7-[[(2R)-3-methylbutan-2-yl]-(2-methylpropyl)amino]-5-(3,4,5-trifluorophenyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid

C22H25F3N4O2 — CID 134280740

About 7-[[(2R)-3-methylbutan-2-yl]-(2-methylpropyl)amino]-5-(3,4,5-trifluorophenyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid

7-[[(2R)-3-methylbutan-2-yl]-(2-methylpropyl)amino]-5-(3,4,5-trifluorophenyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid (PubChem CID 134280740) has the molecular formula C22H25F3N4O2 and a molecular weight of 434.46 g/mol. Its IUPAC name is 7-[[(2R)-3-methylbutan-2-yl]-(2-methylpropyl)amino]-5-(3,4,5-trifluorophenyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid.

Molecular Properties

• Compound Name: 7-[[(2R)-3-methylbutan-2-yl]-(2-methylpropyl)amino]-5-(3,4,5-trifluorophenyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid
• PubChem CID: 134280740
• Molecular Formula: C22H25F3N4O2
• Molecular Weight: 434.46 g/mol
• Exact Mass: 434.19
• IUPAC Name: 7-[[(2R)-3-methylbutan-2-yl]-(2-methylpropyl)amino]-5-(3,4,5-trifluorophenyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid
• SMILES: CC(C)CN(c1cc(-c2cc(F)c(F)c(F)c2)nc2cc(C(=O)O)nn12)[C@H](C)C(C)C
• InChI: InChI=1S/C22H25F3N4O2/c1-11(2)10-28(13(5)12(3)4)20-9-17(14-6-15(23)21(25)16(24)7-14)26-19-8-18(22(30)31)27-29(19)20/h6-9,11-13H,10H2,1-5H3,(H,30,31)/t13-/m1/s1
• InChIKey: XBGDINOPZPGRIU-CYBMUJFWSA-N
• XLogP: 5.02
• TPSA: 70.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	434.46
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[[(2R)-3-methylbutan-2-yl]-(2-methylpropyl)amino]-5-(3,4,5-trifluorophenyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid?

The IUPAC name of 7-[[(2R)-3-methylbutan-2-yl]-(2-methylpropyl)amino]-5-(3,4,5-trifluorophenyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid (CID 134280740) is 7-[[(2R)-3-methylbutan-2-yl]-(2-methylpropyl)amino]-5-(3,4,5-trifluorophenyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid.

What is the SMILES notation for 7-[[(2R)-3-methylbutan-2-yl]-(2-methylpropyl)amino]-5-(3,4,5-trifluorophenyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid?

The canonical SMILES for 7-[[(2R)-3-methylbutan-2-yl]-(2-methylpropyl)amino]-5-(3,4,5-trifluorophenyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid is CC(C)CN(c1cc(-c2cc(F)c(F)c(F)c2)nc2cc(C(=O)O)nn12)[C@H](C)C(C)C.

What is the InChIKey of 7-[[(2R)-3-methylbutan-2-yl]-(2-methylpropyl)amino]-5-(3,4,5-trifluorophenyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid?

The InChIKey is XBGDINOPZPGRIU-CYBMUJFWSA-N. The full InChI is InChI=1S/C22H25F3N4O2/c1-11(2)10-28(13(5)12(3)4)20-9-17(14-6-15(23)21(25)16(24)7-14)26-19-8-18(22(30)31)27-29(19)20/h6-9,11-13H,10H2,1-5H3,(H,30,31)/t13-/m1/s1.

What are the key properties of 7-[[(2R)-3-methylbutan-2-yl]-(2-methylpropyl)amino]-5-(3,4,5-trifluorophenyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid?

7-[[(2R)-3-methylbutan-2-yl]-(2-methylpropyl)amino]-5-(3,4,5-trifluorophenyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid has a molecular weight of 434.46 g/mol, XLogP of 5.02, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[[(2R)-3-methylbutan-2-yl]-(2-methylpropyl)amino]-5-(3,4,5-trifluorophenyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid is sourced from PubChem (CID 134280740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).