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

C24H21F7N4O2S — CID 167374136

IUPAC7-(3,3-difluorobutyl)-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(C)(F)F)ccc12
InChIInChI=1S/C24H21F7N4O2S/c1-4-38(36,37)19-16-6-5-13(7-8-22(2,25)26)9-14(16)11-32-18(19)21-34-17-10-15(12-33-20(17)35(21)3)23(27,28)24(29,30)31/h5-6,9-12H,4,7-8H2,1-3H3
InChIKeyPUQBASCNQDLCJA-UHFFFAOYSA-N
MW562.51 g/mol
LogP6.22
Rot. Bonds7

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

7-(3,3-difluorobutyl)-4-ethylsulfonyl-3-[3-methyl-6-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-b]pyridin-2-yl]isoquinoline (PubChem CID 167374136) has the molecular formula C24H21F7N4O2S and a molecular weight of 562.51 g/mol. Its IUPAC name is 7-(3,3-difluorobutyl)-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-difluorobutyl)-4-ethylsulfonyl-3-[3-methyl-6-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-b]pyridin-2-yl]isoquinoline
PubChem CID167374136
Molecular FormulaC24H21F7N4O2S
Molecular Weight562.51 g/mol
Exact Mass562.13
IUPAC Name7-(3,3-difluorobutyl)-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(C)(F)F)ccc12
InChIInChI=1S/C24H21F7N4O2S/c1-4-38(36,37)19-16-6-5-13(7-8-22(2,25)26)9-14(16)11-32-18(19)21-34-17-10-15(12-33-20(17)35(21)3)23(27,28)24(29,30)31/h5-6,9-12H,4,7-8H2,1-3H3
InChIKeyPUQBASCNQDLCJA-UHFFFAOYSA-N
XLogP6.22
TPSA77.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.51
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-(3,3-difluorobutyl)-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-difluorobutyl)-4-ethylsulfonyl-3-[3-methyl-6-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-b]pyridin-2-yl]isoquinoline (CID 167374136) is 7-(3,3-difluorobutyl)-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-difluorobutyl)-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-difluorobutyl)-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(C)(F)F)ccc12.
What is the InChIKey of 7-(3,3-difluorobutyl)-4-ethylsulfonyl-3-[3-methyl-6-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-b]pyridin-2-yl]isoquinoline?
The InChIKey is PUQBASCNQDLCJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F7N4O2S/c1-4-38(36,37)19-16-6-5-13(7-8-22(2,25)26)9-14(16)11-32-18(19)21-34-17-10-15(12-33-20(17)35(21)3)23(27,28)24(29,30)31/h5-6,9-12H,4,7-8H2,1-3H3.
What are the key properties of 7-(3,3-difluorobutyl)-4-ethylsulfonyl-3-[3-methyl-6-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-b]pyridin-2-yl]isoquinoline?
7-(3,3-difluorobutyl)-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 562.51 g/mol, XLogP of 6.22, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3,3-difluorobutyl)-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 167374136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).