(7S)-3-N-(4-fluorophenyl)-6-N-(2-methoxyphenyl)-5-methyl-7-(4-methylphenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide

C29H26FN5O3 — CID 136768204

About (7S)-3-N-(4-fluorophenyl)-6-N-(2-methoxyphenyl)-5-methyl-7-(4-methylphenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide

(7S)-3-N-(4-fluorophenyl)-6-N-(2-methoxyphenyl)-5-methyl-7-(4-methylphenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide (PubChem CID 136768204) has the molecular formula C29H26FN5O3 and a molecular weight of 511.56 g/mol. Its IUPAC name is (7S)-3-N-(4-fluorophenyl)-6-N-(2-methoxyphenyl)-5-methyl-7-(4-methylphenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide.

Molecular Properties

• Compound Name: (7S)-3-N-(4-fluorophenyl)-6-N-(2-methoxyphenyl)-5-methyl-7-(4-methylphenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide
• PubChem CID: 136768204
• Molecular Formula: C29H26FN5O3
• Molecular Weight: 511.56 g/mol
• Exact Mass: 511.20
• IUPAC Name: (7S)-3-N-(4-fluorophenyl)-6-N-(2-methoxyphenyl)-5-methyl-7-(4-methylphenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide
• SMILES: COc1ccccc1NC(=O)C1=C(C)Nc2c(C(=O)Nc3ccc(F)cc3)cnn2[C@H]1c1ccc(C)cc1
• InChI: InChI=1S/C29H26FN5O3/c1-17-8-10-19(11-9-17)26-25(29(37)34-23-6-4-5-7-24(23)38-3)18(2)32-27-22(16-31-35(26)27)28(36)33-21-14-12-20(30)13-15-21/h4-16,26,32H,1-3H3,(H,33,36)(H,34,37)/t26-/m0/s1
• InChIKey: CMWVWAAPIHIUQL-SANMLTNESA-N
• XLogP: 5.52
• TPSA: 97.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.56
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (7S)-3-N-(4-fluorophenyl)-6-N-(2-methoxyphenyl)-5-methyl-7-(4-methylphenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide?

The IUPAC name of (7S)-3-N-(4-fluorophenyl)-6-N-(2-methoxyphenyl)-5-methyl-7-(4-methylphenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide (CID 136768204) is (7S)-3-N-(4-fluorophenyl)-6-N-(2-methoxyphenyl)-5-methyl-7-(4-methylphenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide.

What is the SMILES notation for (7S)-3-N-(4-fluorophenyl)-6-N-(2-methoxyphenyl)-5-methyl-7-(4-methylphenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide?

The canonical SMILES for (7S)-3-N-(4-fluorophenyl)-6-N-(2-methoxyphenyl)-5-methyl-7-(4-methylphenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide is COc1ccccc1NC(=O)C1=C(C)Nc2c(C(=O)Nc3ccc(F)cc3)cnn2[C@H]1c1ccc(C)cc1.

What is the InChIKey of (7S)-3-N-(4-fluorophenyl)-6-N-(2-methoxyphenyl)-5-methyl-7-(4-methylphenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide?

The InChIKey is CMWVWAAPIHIUQL-SANMLTNESA-N. The full InChI is InChI=1S/C29H26FN5O3/c1-17-8-10-19(11-9-17)26-25(29(37)34-23-6-4-5-7-24(23)38-3)18(2)32-27-22(16-31-35(26)27)28(36)33-21-14-12-20(30)13-15-21/h4-16,26,32H,1-3H3,(H,33,36)(H,34,37)/t26-/m0/s1.

What are the key properties of (7S)-3-N-(4-fluorophenyl)-6-N-(2-methoxyphenyl)-5-methyl-7-(4-methylphenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide?

(7S)-3-N-(4-fluorophenyl)-6-N-(2-methoxyphenyl)-5-methyl-7-(4-methylphenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide has a molecular weight of 511.56 g/mol, XLogP of 5.52, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (7S)-3-N-(4-fluorophenyl)-6-N-(2-methoxyphenyl)-5-methyl-7-(4-methylphenyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide is sourced from PubChem (CID 136768204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).