(5S,7S)-N-[2-chloro-5-(trifluoromethyl)phenyl]-5-(4-methylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide

C22H17ClF6N4O — CID 2267277

About (5S,7S)-N-[2-chloro-5-(trifluoromethyl)phenyl]-5-(4-methylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide

(5S,7S)-N-[2-chloro-5-(trifluoromethyl)phenyl]-5-(4-methylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 2267277) has the molecular formula C22H17ClF6N4O and a molecular weight of 502.85 g/mol. Its IUPAC name is (5S,7S)-N-[2-chloro-5-(trifluoromethyl)phenyl]-5-(4-methylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

• Compound Name: (5S,7S)-N-[2-chloro-5-(trifluoromethyl)phenyl]-5-(4-methylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
• PubChem CID: 2267277
• Molecular Formula: C22H17ClF6N4O
• Molecular Weight: 502.85 g/mol
• Exact Mass: 502.10
• IUPAC Name: (5S,7S)-N-[2-chloro-5-(trifluoromethyl)phenyl]-5-(4-methylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
• SMILES: Cc1ccc([C@@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)Nc4cc(C(F)(F)F)ccc4Cl)cc3N2)cc1
• InChI: InChI=1S/C22H17ClF6N4O/c1-11-2-4-12(5-3-11)15-9-18(22(27,28)29)33-19(30-15)10-17(32-33)20(34)31-16-8-13(21(24,25)26)6-7-14(16)23/h2-8,10,15,18,30H,9H2,1H3,(H,31,34)/t15-,18-/m0/s1
• InChIKey: RFXRCHYRZYSXEZ-YJBOKZPZSA-N
• XLogP: 6.78
• TPSA: 58.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.85
LogP ≤ 5	6.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (5S,7S)-N-[2-chloro-5-(trifluoromethyl)phenyl]-5-(4-methylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?

The IUPAC name of (5S,7S)-N-[2-chloro-5-(trifluoromethyl)phenyl]-5-(4-methylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide (CID 2267277) is (5S,7S)-N-[2-chloro-5-(trifluoromethyl)phenyl]-5-(4-methylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide.

What is the SMILES notation for (5S,7S)-N-[2-chloro-5-(trifluoromethyl)phenyl]-5-(4-methylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?

The canonical SMILES for (5S,7S)-N-[2-chloro-5-(trifluoromethyl)phenyl]-5-(4-methylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide is Cc1ccc([C@@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)Nc4cc(C(F)(F)F)ccc4Cl)cc3N2)cc1.

What is the InChIKey of (5S,7S)-N-[2-chloro-5-(trifluoromethyl)phenyl]-5-(4-methylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?

The InChIKey is RFXRCHYRZYSXEZ-YJBOKZPZSA-N. The full InChI is InChI=1S/C22H17ClF6N4O/c1-11-2-4-12(5-3-11)15-9-18(22(27,28)29)33-19(30-15)10-17(32-33)20(34)31-16-8-13(21(24,25)26)6-7-14(16)23/h2-8,10,15,18,30H,9H2,1H3,(H,31,34)/t15-,18-/m0/s1.

What are the key properties of (5S,7S)-N-[2-chloro-5-(trifluoromethyl)phenyl]-5-(4-methylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?

(5S,7S)-N-[2-chloro-5-(trifluoromethyl)phenyl]-5-(4-methylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 502.85 g/mol, XLogP of 6.78, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,7S)-N-[2-chloro-5-(trifluoromethyl)phenyl]-5-(4-methylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 2267277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).