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

C25H27F3N4O4 — CID 135935869

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

(5S,7S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-(2-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 135935869) has the molecular formula C25H27F3N4O4 and a molecular weight of 504.51 g/mol. Its IUPAC name is (5S,7S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-(2-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: (5S,7S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-(2-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 135935869
• Molecular Formula: C25H27F3N4O4
• Molecular Weight: 504.51 g/mol
• Exact Mass: 504.20
• IUPAC Name: (5S,7S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-(2-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: COc1ccc(CCNC(=O)c2cnn3c2N[C@H](c2ccccc2OC)C[C@H]3C(F)(F)F)cc1OC
• InChI: InChI=1S/C25H27F3N4O4/c1-34-19-7-5-4-6-16(19)18-13-22(25(26,27)28)32-23(31-18)17(14-30-32)24(33)29-11-10-15-8-9-20(35-2)21(12-15)36-3/h4-9,12,14,18,22,31H,10-11,13H2,1-3H3,(H,29,33)/t18-,22-/m0/s1
• InChIKey: ZFBCVHMJVCBBMA-AVRDEDQJSA-N
• XLogP: 4.54
• TPSA: 86.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.51
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (5S,7S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-(2-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 135935869) is (5S,7S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-(2-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide.

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

The canonical SMILES for (5S,7S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-(2-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide is COc1ccc(CCNC(=O)c2cnn3c2N[C@H](c2ccccc2OC)C[C@H]3C(F)(F)F)cc1OC.

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

The InChIKey is ZFBCVHMJVCBBMA-AVRDEDQJSA-N. The full InChI is InChI=1S/C25H27F3N4O4/c1-34-19-7-5-4-6-16(19)18-13-22(25(26,27)28)32-23(31-18)17(14-30-32)24(33)29-11-10-15-8-9-20(35-2)21(12-15)36-3/h4-9,12,14,18,22,31H,10-11,13H2,1-3H3,(H,29,33)/t18-,22-/m0/s1.

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

(5S,7S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-(2-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 504.51 g/mol, XLogP of 4.54, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,7S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-(2-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 135935869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).