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

C23H19F7N4O2S — CID 167374132

IUPAC7-(3,3-difluoropropyl)-4-ethylsulfonyl-3-[3-methyl-6-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-b]pyridin-2-yl]isoquinoline
SMILESCCS(=O)(=O)c1c(-c2nc3cc(C(F)(F)C(F)(F)F)cnc3n2C)ncc2cc(CCC(F)F)ccc12
InChIInChI=1S/C23H19F7N4O2S/c1-3-37(35,36)19-15-6-4-12(5-7-17(24)25)8-13(15)10-31-18(19)21-33-16-9-14(11-32-20(16)34(21)2)22(26,27)23(28,29)30/h4,6,8-11,17H,3,5,7H2,1-2H3
InChIKeyCJVAJMWPORBZBT-UHFFFAOYSA-N
MW548.48 g/mol
LogP5.83
Rot. Bonds7

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

7-(3,3-difluoropropyl)-4-ethylsulfonyl-3-[3-methyl-6-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-b]pyridin-2-yl]isoquinoline (PubChem CID 167374132) has the molecular formula C23H19F7N4O2S and a molecular weight of 548.48 g/mol. Its IUPAC name is 7-(3,3-difluoropropyl)-4-ethylsulfonyl-3-[3-methyl-6-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-b]pyridin-2-yl]isoquinoline.

Molecular Properties

Compound Name7-(3,3-difluoropropyl)-4-ethylsulfonyl-3-[3-methyl-6-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-b]pyridin-2-yl]isoquinoline
PubChem CID167374132
Molecular FormulaC23H19F7N4O2S
Molecular Weight548.48 g/mol
Exact Mass548.11
IUPAC Name7-(3,3-difluoropropyl)-4-ethylsulfonyl-3-[3-methyl-6-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-b]pyridin-2-yl]isoquinoline
SMILESCCS(=O)(=O)c1c(-c2nc3cc(C(F)(F)C(F)(F)F)cnc3n2C)ncc2cc(CCC(F)F)ccc12
InChIInChI=1S/C23H19F7N4O2S/c1-3-37(35,36)19-15-6-4-12(5-7-17(24)25)8-13(15)10-31-18(19)21-33-16-9-14(11-32-20(16)34(21)2)22(26,27)23(28,29)30/h4,6,8-11,17H,3,5,7H2,1-2H3
InChIKeyCJVAJMWPORBZBT-UHFFFAOYSA-N
XLogP5.83
TPSA77.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.48
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 7-(3,3-difluoropropyl)-4-ethylsulfonyl-3-[3-methyl-6-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-b]pyridin-2-yl]isoquinoline?
The IUPAC name of 7-(3,3-difluoropropyl)-4-ethylsulfonyl-3-[3-methyl-6-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-b]pyridin-2-yl]isoquinoline (CID 167374132) is 7-(3,3-difluoropropyl)-4-ethylsulfonyl-3-[3-methyl-6-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-b]pyridin-2-yl]isoquinoline.
What is the SMILES notation for 7-(3,3-difluoropropyl)-4-ethylsulfonyl-3-[3-methyl-6-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-b]pyridin-2-yl]isoquinoline?
The canonical SMILES for 7-(3,3-difluoropropyl)-4-ethylsulfonyl-3-[3-methyl-6-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-b]pyridin-2-yl]isoquinoline is CCS(=O)(=O)c1c(-c2nc3cc(C(F)(F)C(F)(F)F)cnc3n2C)ncc2cc(CCC(F)F)ccc12.
What is the InChIKey of 7-(3,3-difluoropropyl)-4-ethylsulfonyl-3-[3-methyl-6-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-b]pyridin-2-yl]isoquinoline?
The InChIKey is CJVAJMWPORBZBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F7N4O2S/c1-3-37(35,36)19-15-6-4-12(5-7-17(24)25)8-13(15)10-31-18(19)21-33-16-9-14(11-32-20(16)34(21)2)22(26,27)23(28,29)30/h4,6,8-11,17H,3,5,7H2,1-2H3.
What are the key properties of 7-(3,3-difluoropropyl)-4-ethylsulfonyl-3-[3-methyl-6-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-b]pyridin-2-yl]isoquinoline?
7-(3,3-difluoropropyl)-4-ethylsulfonyl-3-[3-methyl-6-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-b]pyridin-2-yl]isoquinoline has a molecular weight of 548.48 g/mol, XLogP of 5.83, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3,3-difluoropropyl)-4-ethylsulfonyl-3-[3-methyl-6-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-b]pyridin-2-yl]isoquinoline is sourced from PubChem (CID 167374132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).