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

C19H14Br2ClF3N4O3 — CID 1013561

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

(5R,7S)-3-bromo-5-(5-bromofuran-2-yl)-N-(5-chloro-2-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 1013561) has the molecular formula C19H14Br2ClF3N4O3 and a molecular weight of 598.60 g/mol. Its IUPAC name is (5R,7S)-3-bromo-5-(5-bromofuran-2-yl)-N-(5-chloro-2-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

• Compound Name: (5R,7S)-3-bromo-5-(5-bromofuran-2-yl)-N-(5-chloro-2-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
• PubChem CID: 1013561
• Molecular Formula: C19H14Br2ClF3N4O3
• Molecular Weight: 598.60 g/mol
• Exact Mass: 595.91
• IUPAC Name: (5R,7S)-3-bromo-5-(5-bromofuran-2-yl)-N-(5-chloro-2-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
• SMILES: COc1ccc(Cl)cc1NC(=O)c1nn2c(c1Br)N[C@@H](c1ccc(Br)o1)C[C@H]2C(F)(F)F
• InChI: InChI=1S/C19H14Br2ClF3N4O3/c1-31-11-3-2-8(22)6-9(11)27-18(30)16-15(21)17-26-10(12-4-5-14(20)32-12)7-13(19(23,24)25)29(17)28-16/h2-6,10,13,26H,7H2,1H3,(H,27,30)/t10-,13+/m1/s1
• InChIKey: OLTNTYIOJJEUBX-MFKMUULPSA-N
• XLogP: 6.58
• TPSA: 81.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.60
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (5R,7S)-3-bromo-5-(5-bromofuran-2-yl)-N-(5-chloro-2-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide (CID 1013561) is (5R,7S)-3-bromo-5-(5-bromofuran-2-yl)-N-(5-chloro-2-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide.

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

The canonical SMILES for (5R,7S)-3-bromo-5-(5-bromofuran-2-yl)-N-(5-chloro-2-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide is COc1ccc(Cl)cc1NC(=O)c1nn2c(c1Br)N[C@@H](c1ccc(Br)o1)C[C@H]2C(F)(F)F.

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

The InChIKey is OLTNTYIOJJEUBX-MFKMUULPSA-N. The full InChI is InChI=1S/C19H14Br2ClF3N4O3/c1-31-11-3-2-8(22)6-9(11)27-18(30)16-15(21)17-26-10(12-4-5-14(20)32-12)7-13(19(23,24)25)29(17)28-16/h2-6,10,13,26H,7H2,1H3,(H,27,30)/t10-,13+/m1/s1.

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

(5R,7S)-3-bromo-5-(5-bromofuran-2-yl)-N-(5-chloro-2-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 598.60 g/mol, XLogP of 6.58, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,7S)-3-bromo-5-(5-bromofuran-2-yl)-N-(5-chloro-2-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 1013561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).