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

C20H17Br2F3N4O3 — CID 136799942

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

(5R,7R)-3-bromo-5-(5-bromofuran-2-yl)-N-[(4-methoxyphenyl)methyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 136799942) has the molecular formula C20H17Br2F3N4O3 and a molecular weight of 578.18 g/mol. Its IUPAC name is (5R,7R)-3-bromo-5-(5-bromofuran-2-yl)-N-[(4-methoxyphenyl)methyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

• Compound Name: (5R,7R)-3-bromo-5-(5-bromofuran-2-yl)-N-[(4-methoxyphenyl)methyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
• PubChem CID: 136799942
• Molecular Formula: C20H17Br2F3N4O3
• Molecular Weight: 578.18 g/mol
• Exact Mass: 575.96
• IUPAC Name: (5R,7R)-3-bromo-5-(5-bromofuran-2-yl)-N-[(4-methoxyphenyl)methyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
• SMILES: COc1ccc(CNC(=O)c2nn3c(c2Br)N[C@@H](c2ccc(Br)o2)C[C@@H]3C(F)(F)F)cc1
• InChI: InChI=1S/C20H17Br2F3N4O3/c1-31-11-4-2-10(3-5-11)9-26-19(30)17-16(22)18-27-12(13-6-7-15(21)32-13)8-14(20(23,24)25)29(18)28-17/h2-7,12,14,27H,8-9H2,1H3,(H,26,30)/t12-,14-/m1/s1
• InChIKey: UGXUPJYHXZQLGN-TZMCWYRMSA-N
• XLogP: 5.60
• TPSA: 81.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.18
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (5R,7R)-3-bromo-5-(5-bromofuran-2-yl)-N-[(4-methoxyphenyl)methyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide (CID 136799942) is (5R,7R)-3-bromo-5-(5-bromofuran-2-yl)-N-[(4-methoxyphenyl)methyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide.

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

The canonical SMILES for (5R,7R)-3-bromo-5-(5-bromofuran-2-yl)-N-[(4-methoxyphenyl)methyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide is COc1ccc(CNC(=O)c2nn3c(c2Br)N[C@@H](c2ccc(Br)o2)C[C@@H]3C(F)(F)F)cc1.

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

The InChIKey is UGXUPJYHXZQLGN-TZMCWYRMSA-N. The full InChI is InChI=1S/C20H17Br2F3N4O3/c1-31-11-4-2-10(3-5-11)9-26-19(30)17-16(22)18-27-12(13-6-7-15(21)32-13)8-14(20(23,24)25)29(18)28-17/h2-7,12,14,27H,8-9H2,1H3,(H,26,30)/t12-,14-/m1/s1.

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

(5R,7R)-3-bromo-5-(5-bromofuran-2-yl)-N-[(4-methoxyphenyl)methyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 578.18 g/mol, XLogP of 5.60, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,7R)-3-bromo-5-(5-bromofuran-2-yl)-N-[(4-methoxyphenyl)methyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 136799942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).