(5S,7S)-5-(4-bromophenyl)-N-(6-methyl-2-pyridinyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide

C20H17BrF3N5O — CID 1018837

About (5S,7S)-5-(4-bromophenyl)-N-(6-methyl-2-pyridinyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide

(5S,7S)-5-(4-bromophenyl)-N-(6-methyl-2-pyridinyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 1018837) has the molecular formula C20H17BrF3N5O and a molecular weight of 480.29 g/mol. Its IUPAC name is (5S,7S)-5-(4-bromophenyl)-N-(6-methyl-2-pyridinyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

• Compound Name: (5S,7S)-5-(4-bromophenyl)-N-(6-methyl-2-pyridinyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
• PubChem CID: 1018837
• Molecular Formula: C20H17BrF3N5O
• Molecular Weight: 480.29 g/mol
• Exact Mass: 479.06
• IUPAC Name: (5S,7S)-5-(4-bromophenyl)-N-(6-methyl-2-pyridinyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
• SMILES: Cc1cccc(NC(=O)c2cc3n(n2)[C@H](C(F)(F)F)C[C@@H](c2ccc(Br)cc2)N3)n1
• InChI: InChI=1S/C20H17BrF3N5O/c1-11-3-2-4-17(25-11)27-19(30)15-10-18-26-14(12-5-7-13(21)8-6-12)9-16(20(22,23)24)29(18)28-15/h2-8,10,14,16,26H,9H2,1H3,(H,25,27,30)/t14-,16-/m0/s1
• InChIKey: UNNYXDQNZCQLED-HOCLYGCPSA-N
• XLogP: 5.26
• TPSA: 71.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.29
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (5S,7S)-5-(4-bromophenyl)-N-(6-methyl-2-pyridinyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?

The IUPAC name of (5S,7S)-5-(4-bromophenyl)-N-(6-methyl-2-pyridinyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide (CID 1018837) is (5S,7S)-5-(4-bromophenyl)-N-(6-methyl-2-pyridinyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide.

What is the SMILES notation for (5S,7S)-5-(4-bromophenyl)-N-(6-methyl-2-pyridinyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?

The canonical SMILES for (5S,7S)-5-(4-bromophenyl)-N-(6-methyl-2-pyridinyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide is Cc1cccc(NC(=O)c2cc3n(n2)[C@H](C(F)(F)F)C[C@@H](c2ccc(Br)cc2)N3)n1.

What is the InChIKey of (5S,7S)-5-(4-bromophenyl)-N-(6-methyl-2-pyridinyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?

The InChIKey is UNNYXDQNZCQLED-HOCLYGCPSA-N. The full InChI is InChI=1S/C20H17BrF3N5O/c1-11-3-2-4-17(25-11)27-19(30)15-10-18-26-14(12-5-7-13(21)8-6-12)9-16(20(22,23)24)29(18)28-15/h2-8,10,14,16,26H,9H2,1H3,(H,25,27,30)/t14-,16-/m0/s1.

What are the key properties of (5S,7S)-5-(4-bromophenyl)-N-(6-methyl-2-pyridinyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?

(5S,7S)-5-(4-bromophenyl)-N-(6-methyl-2-pyridinyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 480.29 g/mol, XLogP of 5.26, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,7S)-5-(4-bromophenyl)-N-(6-methyl-2-pyridinyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 1018837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).