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

C28H23BrFN5O2 — CID 136680054

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

(7S)-7-(5-bromo-2-fluorophenyl)-5-methyl-3-N-(3-methylphenyl)-6-N-phenyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide (PubChem CID 136680054) has the molecular formula C28H23BrFN5O2 and a molecular weight of 560.43 g/mol. Its IUPAC name is (7S)-7-(5-bromo-2-fluorophenyl)-5-methyl-3-N-(3-methylphenyl)-6-N-phenyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide.

Molecular Properties

• Compound Name: (7S)-7-(5-bromo-2-fluorophenyl)-5-methyl-3-N-(3-methylphenyl)-6-N-phenyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide
• PubChem CID: 136680054
• Molecular Formula: C28H23BrFN5O2
• Molecular Weight: 560.43 g/mol
• Exact Mass: 559.10
• IUPAC Name: (7S)-7-(5-bromo-2-fluorophenyl)-5-methyl-3-N-(3-methylphenyl)-6-N-phenyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide
• SMILES: CC1=C(C(=O)Nc2ccccc2)[C@@H](c2cc(Br)ccc2F)n2ncc(C(=O)Nc3cccc(C)c3)c2N1
• InChI: InChI=1S/C28H23BrFN5O2/c1-16-7-6-10-20(13-16)34-27(36)22-15-31-35-25(21-14-18(29)11-12-23(21)30)24(17(2)32-26(22)35)28(37)33-19-8-4-3-5-9-19/h3-15,25,32H,1-2H3,(H,33,37)(H,34,36)/t25-/m1/s1
• InChIKey: KDNSTSLRVMCGHG-RUZDIDTESA-N
• XLogP: 6.27
• TPSA: 88.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.43
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (7S)-7-(5-bromo-2-fluorophenyl)-5-methyl-3-N-(3-methylphenyl)-6-N-phenyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide (CID 136680054) is (7S)-7-(5-bromo-2-fluorophenyl)-5-methyl-3-N-(3-methylphenyl)-6-N-phenyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide.

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

The canonical SMILES for (7S)-7-(5-bromo-2-fluorophenyl)-5-methyl-3-N-(3-methylphenyl)-6-N-phenyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide is CC1=C(C(=O)Nc2ccccc2)[C@@H](c2cc(Br)ccc2F)n2ncc(C(=O)Nc3cccc(C)c3)c2N1.

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

The InChIKey is KDNSTSLRVMCGHG-RUZDIDTESA-N. The full InChI is InChI=1S/C28H23BrFN5O2/c1-16-7-6-10-20(13-16)34-27(36)22-15-31-35-25(21-14-18(29)11-12-23(21)30)24(17(2)32-26(22)35)28(37)33-19-8-4-3-5-9-19/h3-15,25,32H,1-2H3,(H,33,37)(H,34,36)/t25-/m1/s1.

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

(7S)-7-(5-bromo-2-fluorophenyl)-5-methyl-3-N-(3-methylphenyl)-6-N-phenyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide has a molecular weight of 560.43 g/mol, XLogP of 6.27, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (7S)-7-(5-bromo-2-fluorophenyl)-5-methyl-3-N-(3-methylphenyl)-6-N-phenyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide is sourced from PubChem (CID 136680054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).