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

C19H17F8N5O2S — CID 139444985

IUPAC2-[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
SMILESCCS(=O)(=O)c1c(-c2nc3cc(C(F)(F)C(F)(F)F)cnc3n2C)nn2c1CCC(C(F)(F)F)C2
InChIInChI=1S/C19H17F8N5O2S/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/h6-7,9H,3-5,8H2,1-2H3
InChIKeyZAYKTDSPIUSRMY-UHFFFAOYSA-N
MW531.43 g/mol
LogP4.40
Rot. Bonds4

About 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-[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 139444985) has the molecular formula C19H17F8N5O2S and a molecular weight of 531.43 g/mol. Its IUPAC name is 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 Name2-[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 CID139444985
Molecular FormulaC19H17F8N5O2S
Molecular Weight531.43 g/mol
Exact Mass531.10
IUPAC Name2-[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
SMILESCCS(=O)(=O)c1c(-c2nc3cc(C(F)(F)C(F)(F)F)cnc3n2C)nn2c1CCC(C(F)(F)F)C2
InChIInChI=1S/C19H17F8N5O2S/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/h6-7,9H,3-5,8H2,1-2H3
InChIKeyZAYKTDSPIUSRMY-UHFFFAOYSA-N
XLogP4.40
TPSA82.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.43
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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-[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 139444985) is 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-[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-[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.
What is the InChIKey of 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 ZAYKTDSPIUSRMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F8N5O2S/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/h6-7,9H,3-5,8H2,1-2H3.
What are the key properties of 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-[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 531.43 g/mol, XLogP of 4.40, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 139444985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).