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

C20H13BrClF6N5O — CID 136799926

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

(5S,7R)-3-bromo-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 136799926) has the molecular formula C20H13BrClF6N5O and a molecular weight of 568.70 g/mol. Its IUPAC name is (5S,7R)-3-bromo-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

• Compound Name: (5S,7R)-3-bromo-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
• PubChem CID: 136799926
• Molecular Formula: C20H13BrClF6N5O
• Molecular Weight: 568.70 g/mol
• Exact Mass: 566.99
• IUPAC Name: (5S,7R)-3-bromo-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
• SMILES: O=C(Nc1ncc(C(F)(F)F)cc1Cl)c1nn2c(c1Br)N[C@H](c1ccccc1)C[C@@H]2C(F)(F)F
• InChI: InChI=1S/C20H13BrClF6N5O/c21-14-15(18(34)31-16-11(22)6-10(8-29-16)19(23,24)25)32-33-13(20(26,27)28)7-12(30-17(14)33)9-4-2-1-3-5-9/h1-6,8,12-13,30H,7H2,(H,29,31,34)/t12-,13+/m0/s1
• InChIKey: XZAUVCCBZWPWPU-QWHCGFSZSA-N
• XLogP: 6.63
• TPSA: 71.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.70
LogP ≤ 5	6.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (5S,7R)-3-bromo-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide (CID 136799926) is (5S,7R)-3-bromo-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide.

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

The canonical SMILES for (5S,7R)-3-bromo-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide is O=C(Nc1ncc(C(F)(F)F)cc1Cl)c1nn2c(c1Br)N[C@H](c1ccccc1)C[C@@H]2C(F)(F)F.

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

The InChIKey is XZAUVCCBZWPWPU-QWHCGFSZSA-N. The full InChI is InChI=1S/C20H13BrClF6N5O/c21-14-15(18(34)31-16-11(22)6-10(8-29-16)19(23,24)25)32-33-13(20(26,27)28)7-12(30-17(14)33)9-4-2-1-3-5-9/h1-6,8,12-13,30H,7H2,(H,29,31,34)/t12-,13+/m0/s1.

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

(5S,7R)-3-bromo-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 568.70 g/mol, XLogP of 6.63, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,7R)-3-bromo-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 136799926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).