2-[6-(1,1-difluoroethyl)-3-ethylsulfonyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-2-yl]-5-(trifluoromethylsulfonyl)-1,3-benzoxazole;2-[3-ethylsulfonyl-6-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-2-yl]-3-methyl-6-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-b]pyridine

C38H35F13N8O7S3 — CID 162232254

About 2-[6-(1,1-difluoroethyl)-3-ethylsulfonyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-2-yl]-5-(trifluoromethylsulfonyl)-1,3-benzoxazole;2-[3-ethylsulfonyl-6-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-2-yl]-3-methyl-6-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-b]pyridine

2-[6-(1,1-difluoroethyl)-3-ethylsulfonyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-2-yl]-5-(trifluoromethylsulfonyl)-1,3-benzoxazole;2-[3-ethylsulfonyl-6-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-2-yl]-3-methyl-6-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-b]pyridine (PubChem CID 162232254) has the molecular formula C38H35F13N8O7S3 and a molecular weight of 1058.92 g/mol. Its IUPAC name is 2-[6-(1,1-difluoroethyl)-3-ethylsulfonyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-2-yl]-5-(trifluoromethylsulfonyl)-1,3-benzoxazole;2-[3-ethylsulfonyl-6-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-2-yl]-3-methyl-6-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-b]pyridine.

Molecular Properties

• Compound Name: 2-[6-(1,1-difluoroethyl)-3-ethylsulfonyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-2-yl]-5-(trifluoromethylsulfonyl)-1,3-benzoxazole;2-[3-ethylsulfonyl-6-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-2-yl]-3-methyl-6-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-b]pyridine
• PubChem CID: 162232254
• Molecular Formula: C38H35F13N8O7S3
• Molecular Weight: 1058.92 g/mol
• Exact Mass: 1058.16
• IUPAC Name: 2-[6-(1,1-difluoroethyl)-3-ethylsulfonyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-2-yl]-5-(trifluoromethylsulfonyl)-1,3-benzoxazole;2-[3-ethylsulfonyl-6-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-2-yl]-3-methyl-6-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-b]pyridine
• SMILES: CCS(=O)(=O)c1c(-c2nc3cc(C(F)(F)C(F)(F)F)cnc3n2C)nn2c1CCC(C(F)(F)F)C2.CCS(=O)(=O)c1c(-c2nc3cc(S(=O)(=O)C(F)(F)F)ccc3o2)nn2c1CCC(C(C)(F)F)C2
• InChI: InChI=1S/C19H17F8N5O2S.C19H18F5N3O5S2/c1-3-35(33,34)14-12-5-4-9(18(22,23)24)8-32(12)30-13(14)16-29-11-6-10(7-28-15(11)31(16)2)17(20,21)19(25,26)27;1-3-33(28,29)16-13-6-4-10(18(2,20)21)9-27(13)26-15(16)17-25-12-8-11(5-7-14(12)32-17)34(30,31)19(22,23)24/h6-7,9H,3-5,8H2,1-2H3;5,7-8,10H,3-4,6,9H2,1-2H3
• InChIKey: ZVOWVKQTXOWUFF-UHFFFAOYSA-N
• XLogP: 8.40
• TPSA: 194.80 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 9
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1058.92
LogP ≤ 5	8.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[6-(1,1-difluoroethyl)-3-ethylsulfonyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-2-yl]-5-(trifluoromethylsulfonyl)-1,3-benzoxazole;2-[3-ethylsulfonyl-6-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-2-yl]-3-methyl-6-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-b]pyridine?

The IUPAC name of 2-[6-(1,1-difluoroethyl)-3-ethylsulfonyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-2-yl]-5-(trifluoromethylsulfonyl)-1,3-benzoxazole;2-[3-ethylsulfonyl-6-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-2-yl]-3-methyl-6-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-b]pyridine (CID 162232254) is 2-[6-(1,1-difluoroethyl)-3-ethylsulfonyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-2-yl]-5-(trifluoromethylsulfonyl)-1,3-benzoxazole;2-[3-ethylsulfonyl-6-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-2-yl]-3-methyl-6-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-b]pyridine.

What is the SMILES notation for 2-[6-(1,1-difluoroethyl)-3-ethylsulfonyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-2-yl]-5-(trifluoromethylsulfonyl)-1,3-benzoxazole;2-[3-ethylsulfonyl-6-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-2-yl]-3-methyl-6-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-b]pyridine?

The canonical SMILES for 2-[6-(1,1-difluoroethyl)-3-ethylsulfonyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-2-yl]-5-(trifluoromethylsulfonyl)-1,3-benzoxazole;2-[3-ethylsulfonyl-6-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-2-yl]-3-methyl-6-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-b]pyridine is CCS(=O)(=O)c1c(-c2nc3cc(C(F)(F)C(F)(F)F)cnc3n2C)nn2c1CCC(C(F)(F)F)C2.CCS(=O)(=O)c1c(-c2nc3cc(S(=O)(=O)C(F)(F)F)ccc3o2)nn2c1CCC(C(C)(F)F)C2.

What is the InChIKey of 2-[6-(1,1-difluoroethyl)-3-ethylsulfonyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-2-yl]-5-(trifluoromethylsulfonyl)-1,3-benzoxazole;2-[3-ethylsulfonyl-6-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-2-yl]-3-methyl-6-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-b]pyridine?

The InChIKey is ZVOWVKQTXOWUFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F8N5O2S.C19H18F5N3O5S2/c1-3-35(33,34)14-12-5-4-9(18(22,23)24)8-32(12)30-13(14)16-29-11-6-10(7-28-15(11)31(16)2)17(20,21)19(25,26)27;1-3-33(28,29)16-13-6-4-10(18(2,20)21)9-27(13)26-15(16)17-25-12-8-11(5-7-14(12)32-17)34(30,31)19(22,23)24/h6-7,9H,3-5,8H2,1-2H3;5,7-8,10H,3-4,6,9H2,1-2H3.

What are the key properties of 2-[6-(1,1-difluoroethyl)-3-ethylsulfonyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-2-yl]-5-(trifluoromethylsulfonyl)-1,3-benzoxazole;2-[3-ethylsulfonyl-6-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-2-yl]-3-methyl-6-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-b]pyridine?

2-[6-(1,1-difluoroethyl)-3-ethylsulfonyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-2-yl]-5-(trifluoromethylsulfonyl)-1,3-benzoxazole;2-[3-ethylsulfonyl-6-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-2-yl]-3-methyl-6-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-b]pyridine has a molecular weight of 1058.92 g/mol, XLogP of 8.40, 9 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-(1,1-difluoroethyl)-3-ethylsulfonyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-2-yl]-5-(trifluoromethylsulfonyl)-1,3-benzoxazole;2-[3-ethylsulfonyl-6-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-2-yl]-3-methyl-6-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-b]pyridine is sourced from PubChem (CID 162232254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).