7-(2,2-difluoroethoxy)-4-ethylsulfonyl-3-[3-methyl-6-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-b]pyridin-2-yl]isoquinoline;ethane;4-ethylsulfonyl-3-[3-methyl-6-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-b]pyridin-2-yl]-7-(2,2,2-trifluoroethoxy)isoquinoline

C46H39F15N8O6S2 — CID 154690991

About 7-(2,2-difluoroethoxy)-4-ethylsulfonyl-3-[3-methyl-6-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-b]pyridin-2-yl]isoquinoline;ethane;4-ethylsulfonyl-3-[3-methyl-6-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-b]pyridin-2-yl]-7-(2,2,2-trifluoroethoxy)isoquinoline

7-(2,2-difluoroethoxy)-4-ethylsulfonyl-3-[3-methyl-6-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-b]pyridin-2-yl]isoquinoline;ethane;4-ethylsulfonyl-3-[3-methyl-6-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-b]pyridin-2-yl]-7-(2,2,2-trifluoroethoxy)isoquinoline (PubChem CID 154690991) has the molecular formula C46H39F15N8O6S2 and a molecular weight of 1148.97 g/mol. Its IUPAC name is 7-(2,2-difluoroethoxy)-4-ethylsulfonyl-3-[3-methyl-6-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-b]pyridin-2-yl]isoquinoline;ethane;4-ethylsulfonyl-3-[3-methyl-6-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-b]pyridin-2-yl]-7-(2,2,2-trifluoroethoxy)isoquinoline.

Molecular Properties

• Compound Name: 7-(2,2-difluoroethoxy)-4-ethylsulfonyl-3-[3-methyl-6-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-b]pyridin-2-yl]isoquinoline;ethane;4-ethylsulfonyl-3-[3-methyl-6-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-b]pyridin-2-yl]-7-(2,2,2-trifluoroethoxy)isoquinoline
• PubChem CID: 154690991
• Molecular Formula: C46H39F15N8O6S2
• Molecular Weight: 1148.97 g/mol
• Exact Mass: 1148.22
• IUPAC Name: 7-(2,2-difluoroethoxy)-4-ethylsulfonyl-3-[3-methyl-6-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-b]pyridin-2-yl]isoquinoline;ethane;4-ethylsulfonyl-3-[3-methyl-6-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-b]pyridin-2-yl]-7-(2,2,2-trifluoroethoxy)isoquinoline
• SMILES: CC.CCS(=O)(=O)c1c(-c2nc3cc(C(F)(F)C(F)(F)F)cnc3n2C)ncc2cc(OCC(F)(F)F)ccc12.CCS(=O)(=O)c1c(-c2nc3cc(C(F)(F)C(F)(F)F)cnc3n2C)ncc2cc(OCC(F)F)ccc12
• InChI: InChI=1S/C22H16F8N4O3S.C22H17F7N4O3S.C2H6/c1-3-38(35,36)17-14-5-4-13(37-10-20(23,24)25)6-11(14)8-31-16(17)19-33-15-7-12(9-32-18(15)34(19)2)21(26,27)22(28,29)30;1-3-37(34,35)18-14-5-4-13(36-10-16(23)24)6-11(14)8-30-17(18)20-32-15-7-12(9-31-19(15)33(20)2)21(25,26)22(27,28)29;1-2/h4-9H,3,10H2,1-2H3;4-9,16H,3,10H2,1-2H3;1-2H3
• InChIKey: NYALMTIOWYWJGJ-UHFFFAOYSA-N
• XLogP: 11.87
• TPSA: 173.94 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1148.97
LogP ≤ 5	11.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-(2,2-difluoroethoxy)-4-ethylsulfonyl-3-[3-methyl-6-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-b]pyridin-2-yl]isoquinoline;ethane;4-ethylsulfonyl-3-[3-methyl-6-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-b]pyridin-2-yl]-7-(2,2,2-trifluoroethoxy)isoquinoline?

The IUPAC name of 7-(2,2-difluoroethoxy)-4-ethylsulfonyl-3-[3-methyl-6-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-b]pyridin-2-yl]isoquinoline;ethane;4-ethylsulfonyl-3-[3-methyl-6-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-b]pyridin-2-yl]-7-(2,2,2-trifluoroethoxy)isoquinoline (CID 154690991) is 7-(2,2-difluoroethoxy)-4-ethylsulfonyl-3-[3-methyl-6-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-b]pyridin-2-yl]isoquinoline;ethane;4-ethylsulfonyl-3-[3-methyl-6-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-b]pyridin-2-yl]-7-(2,2,2-trifluoroethoxy)isoquinoline.

What is the SMILES notation for 7-(2,2-difluoroethoxy)-4-ethylsulfonyl-3-[3-methyl-6-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-b]pyridin-2-yl]isoquinoline;ethane;4-ethylsulfonyl-3-[3-methyl-6-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-b]pyridin-2-yl]-7-(2,2,2-trifluoroethoxy)isoquinoline?

The canonical SMILES for 7-(2,2-difluoroethoxy)-4-ethylsulfonyl-3-[3-methyl-6-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-b]pyridin-2-yl]isoquinoline;ethane;4-ethylsulfonyl-3-[3-methyl-6-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-b]pyridin-2-yl]-7-(2,2,2-trifluoroethoxy)isoquinoline is CC.CCS(=O)(=O)c1c(-c2nc3cc(C(F)(F)C(F)(F)F)cnc3n2C)ncc2cc(OCC(F)(F)F)ccc12.CCS(=O)(=O)c1c(-c2nc3cc(C(F)(F)C(F)(F)F)cnc3n2C)ncc2cc(OCC(F)F)ccc12.

What is the InChIKey of 7-(2,2-difluoroethoxy)-4-ethylsulfonyl-3-[3-methyl-6-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-b]pyridin-2-yl]isoquinoline;ethane;4-ethylsulfonyl-3-[3-methyl-6-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-b]pyridin-2-yl]-7-(2,2,2-trifluoroethoxy)isoquinoline?

The InChIKey is NYALMTIOWYWJGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F8N4O3S.C22H17F7N4O3S.C2H6/c1-3-38(35,36)17-14-5-4-13(37-10-20(23,24)25)6-11(14)8-31-16(17)19-33-15-7-12(9-32-18(15)34(19)2)21(26,27)22(28,29)30;1-3-37(34,35)18-14-5-4-13(36-10-16(23)24)6-11(14)8-30-17(18)20-32-15-7-12(9-31-19(15)33(20)2)21(25,26)22(27,28)29;1-2/h4-9H,3,10H2,1-2H3;4-9,16H,3,10H2,1-2H3;1-2H3.

What are the key properties of 7-(2,2-difluoroethoxy)-4-ethylsulfonyl-3-[3-methyl-6-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-b]pyridin-2-yl]isoquinoline;ethane;4-ethylsulfonyl-3-[3-methyl-6-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-b]pyridin-2-yl]-7-(2,2,2-trifluoroethoxy)isoquinoline?

7-(2,2-difluoroethoxy)-4-ethylsulfonyl-3-[3-methyl-6-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-b]pyridin-2-yl]isoquinoline;ethane;4-ethylsulfonyl-3-[3-methyl-6-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-b]pyridin-2-yl]-7-(2,2,2-trifluoroethoxy)isoquinoline has a molecular weight of 1148.97 g/mol, XLogP of 11.87, 13 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(2,2-difluoroethoxy)-4-ethylsulfonyl-3-[3-methyl-6-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-b]pyridin-2-yl]isoquinoline;ethane;4-ethylsulfonyl-3-[3-methyl-6-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-b]pyridin-2-yl]-7-(2,2,2-trifluoroethoxy)isoquinoline is sourced from PubChem (CID 154690991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).