(5R,7S)-3-chloro-N-(2,4-difluorophenyl)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide

C22H18ClF5N4O3 — CID 1013781

About (5R,7S)-3-chloro-N-(2,4-difluorophenyl)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide

(5R,7S)-3-chloro-N-(2,4-difluorophenyl)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 1013781) has the molecular formula C22H18ClF5N4O3 and a molecular weight of 516.85 g/mol. Its IUPAC name is (5R,7S)-3-chloro-N-(2,4-difluorophenyl)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

• Compound Name: (5R,7S)-3-chloro-N-(2,4-difluorophenyl)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
• PubChem CID: 1013781
• Molecular Formula: C22H18ClF5N4O3
• Molecular Weight: 516.85 g/mol
• Exact Mass: 516.10
• IUPAC Name: (5R,7S)-3-chloro-N-(2,4-difluorophenyl)-5-(3,4-dimethoxyphenyl)-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(F)cc4F)c(Cl)c3N2)cc1OC
• InChI: InChI=1S/C22H18ClF5N4O3/c1-34-15-6-3-10(7-16(15)35-2)14-9-17(22(26,27)28)32-20(29-14)18(23)19(31-32)21(33)30-13-5-4-11(24)8-12(13)25/h3-8,14,17,29H,9H2,1-2H3,(H,30,33)/t14-,17+/m1/s1
• InChIKey: DJEAAVQGOQPWLR-PBHICJAKSA-N
• XLogP: 5.74
• TPSA: 77.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.85
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (5R,7S)-3-chloro-N-(2,4-difluorophenyl)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?

The IUPAC name of (5R,7S)-3-chloro-N-(2,4-difluorophenyl)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide (CID 1013781) is (5R,7S)-3-chloro-N-(2,4-difluorophenyl)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide.

What is the SMILES notation for (5R,7S)-3-chloro-N-(2,4-difluorophenyl)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?

The canonical SMILES for (5R,7S)-3-chloro-N-(2,4-difluorophenyl)-5-(3,4-dimethoxyphenyl)-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(F)cc4F)c(Cl)c3N2)cc1OC.

What is the InChIKey of (5R,7S)-3-chloro-N-(2,4-difluorophenyl)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?

The InChIKey is DJEAAVQGOQPWLR-PBHICJAKSA-N. The full InChI is InChI=1S/C22H18ClF5N4O3/c1-34-15-6-3-10(7-16(15)35-2)14-9-17(22(26,27)28)32-20(29-14)18(23)19(31-32)21(33)30-13-5-4-11(24)8-12(13)25/h3-8,14,17,29H,9H2,1-2H3,(H,30,33)/t14-,17+/m1/s1.

What are the key properties of (5R,7S)-3-chloro-N-(2,4-difluorophenyl)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?

(5R,7S)-3-chloro-N-(2,4-difluorophenyl)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 516.85 g/mol, XLogP of 5.74, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,7S)-3-chloro-N-(2,4-difluorophenyl)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 1013781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).