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

C17H12Cl2F3N5O2 — CID 1013850

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

(5S,7R)-3-chloro-N-(2-chloro-3-pyridinyl)-5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 1013850) has the molecular formula C17H12Cl2F3N5O2 and a molecular weight of 446.22 g/mol. Its IUPAC name is (5S,7R)-3-chloro-N-(2-chloro-3-pyridinyl)-5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

• Compound Name: (5S,7R)-3-chloro-N-(2-chloro-3-pyridinyl)-5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
• PubChem CID: 1013850
• Molecular Formula: C17H12Cl2F3N5O2
• Molecular Weight: 446.22 g/mol
• Exact Mass: 445.03
• IUPAC Name: (5S,7R)-3-chloro-N-(2-chloro-3-pyridinyl)-5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
• SMILES: O=C(Nc1cccnc1Cl)c1nn2c(c1Cl)N[C@H](c1ccco1)C[C@@H]2C(F)(F)F
• InChI: InChI=1S/C17H12Cl2F3N5O2/c18-12-13(16(28)25-8-3-1-5-23-14(8)19)26-27-11(17(20,21)22)7-9(24-15(12)27)10-4-2-6-29-10/h1-6,9,11,24H,7H2,(H,25,28)/t9-,11+/m0/s1
• InChIKey: BUTQXSFMIXYRCH-GXSJLCMTSA-N
• XLogP: 5.09
• TPSA: 84.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	446.22
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (5S,7R)-3-chloro-N-(2-chloro-3-pyridinyl)-5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide (CID 1013850) is (5S,7R)-3-chloro-N-(2-chloro-3-pyridinyl)-5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide.

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

The canonical SMILES for (5S,7R)-3-chloro-N-(2-chloro-3-pyridinyl)-5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide is O=C(Nc1cccnc1Cl)c1nn2c(c1Cl)N[C@H](c1ccco1)C[C@@H]2C(F)(F)F.

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

The InChIKey is BUTQXSFMIXYRCH-GXSJLCMTSA-N. The full InChI is InChI=1S/C17H12Cl2F3N5O2/c18-12-13(16(28)25-8-3-1-5-23-14(8)19)26-27-11(17(20,21)22)7-9(24-15(12)27)10-4-2-6-29-10/h1-6,9,11,24H,7H2,(H,25,28)/t9-,11+/m0/s1.

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

(5S,7R)-3-chloro-N-(2-chloro-3-pyridinyl)-5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 446.22 g/mol, XLogP of 5.09, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,7R)-3-chloro-N-(2-chloro-3-pyridinyl)-5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 1013850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).