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

C22H17ClF6N4O2 — CID 136853272

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

(5S,7R)-N-[4-chloro-2-(trifluoromethyl)phenyl]-5-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 136853272) has the molecular formula C22H17ClF6N4O2 and a molecular weight of 518.85 g/mol. Its IUPAC name is (5S,7R)-N-[4-chloro-2-(trifluoromethyl)phenyl]-5-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

• Compound Name: (5S,7R)-N-[4-chloro-2-(trifluoromethyl)phenyl]-5-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
• PubChem CID: 136853272
• Molecular Formula: C22H17ClF6N4O2
• Molecular Weight: 518.85 g/mol
• Exact Mass: 518.09
• IUPAC Name: (5S,7R)-N-[4-chloro-2-(trifluoromethyl)phenyl]-5-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
• SMILES: COc1ccc([C@@H]2C[C@H](C(F)(F)F)n3nc(C(=O)Nc4ccc(Cl)cc4C(F)(F)F)cc3N2)cc1
• InChI: InChI=1S/C22H17ClF6N4O2/c1-35-13-5-2-11(3-6-13)16-9-18(22(27,28)29)33-19(30-16)10-17(32-33)20(34)31-15-7-4-12(23)8-14(15)21(24,25)26/h2-8,10,16,18,30H,9H2,1H3,(H,31,34)/t16-,18+/m0/s1
• InChIKey: HCFKGCKKPKHTPN-FUHWJXTLSA-N
• XLogP: 6.48
• TPSA: 68.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.85
LogP ≤ 5	6.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (5S,7R)-N-[4-chloro-2-(trifluoromethyl)phenyl]-5-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide (CID 136853272) is (5S,7R)-N-[4-chloro-2-(trifluoromethyl)phenyl]-5-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide.

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

The canonical SMILES for (5S,7R)-N-[4-chloro-2-(trifluoromethyl)phenyl]-5-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide is COc1ccc([C@@H]2C[C@H](C(F)(F)F)n3nc(C(=O)Nc4ccc(Cl)cc4C(F)(F)F)cc3N2)cc1.

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

The InChIKey is HCFKGCKKPKHTPN-FUHWJXTLSA-N. The full InChI is InChI=1S/C22H17ClF6N4O2/c1-35-13-5-2-11(3-6-13)16-9-18(22(27,28)29)33-19(30-16)10-17(32-33)20(34)31-15-7-4-12(23)8-14(15)21(24,25)26/h2-8,10,16,18,30H,9H2,1H3,(H,31,34)/t16-,18+/m0/s1.

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

(5S,7R)-N-[4-chloro-2-(trifluoromethyl)phenyl]-5-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 518.85 g/mol, XLogP of 6.48, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,7R)-N-[4-chloro-2-(trifluoromethyl)phenyl]-5-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 136853272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).