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

C30H28FN5O5 — CID 136680147

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

(7S)-7-(2,3-dimethoxyphenyl)-3-N-(4-fluorophenyl)-6-N-(2-methoxyphenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide (PubChem CID 136680147) has the molecular formula C30H28FN5O5 and a molecular weight of 557.58 g/mol. Its IUPAC name is (7S)-7-(2,3-dimethoxyphenyl)-3-N-(4-fluorophenyl)-6-N-(2-methoxyphenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide.

Molecular Properties

• Compound Name: (7S)-7-(2,3-dimethoxyphenyl)-3-N-(4-fluorophenyl)-6-N-(2-methoxyphenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide
• PubChem CID: 136680147
• Molecular Formula: C30H28FN5O5
• Molecular Weight: 557.58 g/mol
• Exact Mass: 557.21
• IUPAC Name: (7S)-7-(2,3-dimethoxyphenyl)-3-N-(4-fluorophenyl)-6-N-(2-methoxyphenyl)-5-methyl-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]1c1cccc(OC)c1OC
• InChI: InChI=1S/C30H28FN5O5/c1-17-25(30(38)35-22-9-5-6-10-23(22)39-2)26(20-8-7-11-24(40-3)27(20)41-4)36-28(33-17)21(16-32-36)29(37)34-19-14-12-18(31)13-15-19/h5-16,26,33H,1-4H3,(H,34,37)(H,35,38)/t26-/m0/s1
• InChIKey: FDURCSSRDMWZSM-SANMLTNESA-N
• XLogP: 5.23
• TPSA: 115.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.58
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of (7S)-7-(2,3-dimethoxyphenyl)-3-N-(4-fluorophenyl)-6-N-(2-methoxyphenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide (CID 136680147) is (7S)-7-(2,3-dimethoxyphenyl)-3-N-(4-fluorophenyl)-6-N-(2-methoxyphenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide.

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

The canonical SMILES for (7S)-7-(2,3-dimethoxyphenyl)-3-N-(4-fluorophenyl)-6-N-(2-methoxyphenyl)-5-methyl-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]1c1cccc(OC)c1OC.

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

The InChIKey is FDURCSSRDMWZSM-SANMLTNESA-N. The full InChI is InChI=1S/C30H28FN5O5/c1-17-25(30(38)35-22-9-5-6-10-23(22)39-2)26(20-8-7-11-24(40-3)27(20)41-4)36-28(33-17)21(16-32-36)29(37)34-19-14-12-18(31)13-15-19/h5-16,26,33H,1-4H3,(H,34,37)(H,35,38)/t26-/m0/s1.

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

(7S)-7-(2,3-dimethoxyphenyl)-3-N-(4-fluorophenyl)-6-N-(2-methoxyphenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide has a molecular weight of 557.58 g/mol, XLogP of 5.23, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (7S)-7-(2,3-dimethoxyphenyl)-3-N-(4-fluorophenyl)-6-N-(2-methoxyphenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide is sourced from PubChem (CID 136680147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).