(5S,7S)-3-bromo-N-[(4-methoxyphenyl)methyl]-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide

C20H18BrF3N4O2S — CID 1012992

About (5S,7S)-3-bromo-N-[(4-methoxyphenyl)methyl]-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide

(5S,7S)-3-bromo-N-[(4-methoxyphenyl)methyl]-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 1012992) has the molecular formula C20H18BrF3N4O2S and a molecular weight of 515.36 g/mol. Its IUPAC name is (5S,7S)-3-bromo-N-[(4-methoxyphenyl)methyl]-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

• Compound Name: (5S,7S)-3-bromo-N-[(4-methoxyphenyl)methyl]-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
• PubChem CID: 1012992
• Molecular Formula: C20H18BrF3N4O2S
• Molecular Weight: 515.36 g/mol
• Exact Mass: 514.03
• IUPAC Name: (5S,7S)-3-bromo-N-[(4-methoxyphenyl)methyl]-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
• SMILES: COc1ccc(CNC(=O)c2nn3c(c2Br)N[C@H](c2cccs2)C[C@H]3C(F)(F)F)cc1
• InChI: InChI=1S/C20H18BrF3N4O2S/c1-30-12-6-4-11(5-7-12)10-25-19(29)17-16(21)18-26-13(14-3-2-8-31-14)9-15(20(22,23)24)28(18)27-17/h2-8,13,15,26H,9-10H2,1H3,(H,25,29)/t13-,15-/m0/s1
• InChIKey: STKOHMWPPXEEED-ZFWWWQNUSA-N
• XLogP: 5.31
• TPSA: 68.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.36
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (5S,7S)-3-bromo-N-[(4-methoxyphenyl)methyl]-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide (CID 1012992) is (5S,7S)-3-bromo-N-[(4-methoxyphenyl)methyl]-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide.

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

The canonical SMILES for (5S,7S)-3-bromo-N-[(4-methoxyphenyl)methyl]-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide is COc1ccc(CNC(=O)c2nn3c(c2Br)N[C@H](c2cccs2)C[C@H]3C(F)(F)F)cc1.

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

The InChIKey is STKOHMWPPXEEED-ZFWWWQNUSA-N. The full InChI is InChI=1S/C20H18BrF3N4O2S/c1-30-12-6-4-11(5-7-12)10-25-19(29)17-16(21)18-26-13(14-3-2-8-31-14)9-15(20(22,23)24)28(18)27-17/h2-8,13,15,26H,9-10H2,1H3,(H,25,29)/t13-,15-/m0/s1.

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

(5S,7S)-3-bromo-N-[(4-methoxyphenyl)methyl]-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 515.36 g/mol, XLogP of 5.31, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,7S)-3-bromo-N-[(4-methoxyphenyl)methyl]-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 1012992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).