N-[6-(2,2-difluoroethoxy)-5-fluoro-2-methoxy-3-pyridinyl]-2-ethyl-1-oxoisoquinoline-5-sulfonamide

C19H18F3N3O5S — CID 170733305

IUPACN-[6-(2,2-difluoroethoxy)-5-fluoro-2-methoxy-3-pyridinyl]-2-ethyl-1-oxoisoquinoline-5-sulfonamide
SMILESCCn1ccc2c(S(=O)(=O)Nc3cc(F)c(OCC(F)F)nc3OC)cccc2c1=O
InChIInChI=1S/C19H18F3N3O5S/c1-3-25-8-7-11-12(19(25)26)5-4-6-15(11)31(27,28)24-14-9-13(20)17(23-18(14)29-2)30-10-16(21)22/h4-9,16,24H,3,10H2,1-2H3
InChIKeyGWOZMRQIYMWBPA-UHFFFAOYSA-N
MW457.43 g/mol
LogP3.01
Rot. Bonds8

About N-[6-(2,2-difluoroethoxy)-5-fluoro-2-methoxy-3-pyridinyl]-2-ethyl-1-oxoisoquinoline-5-sulfonamide

N-[6-(2,2-difluoroethoxy)-5-fluoro-2-methoxy-3-pyridinyl]-2-ethyl-1-oxoisoquinoline-5-sulfonamide (PubChem CID 170733305) has the molecular formula C19H18F3N3O5S and a molecular weight of 457.43 g/mol. Its IUPAC name is N-[6-(2,2-difluoroethoxy)-5-fluoro-2-methoxy-3-pyridinyl]-2-ethyl-1-oxoisoquinoline-5-sulfonamide.

Molecular Properties

Compound NameN-[6-(2,2-difluoroethoxy)-5-fluoro-2-methoxy-3-pyridinyl]-2-ethyl-1-oxoisoquinoline-5-sulfonamide
PubChem CID170733305
Molecular FormulaC19H18F3N3O5S
Molecular Weight457.43 g/mol
Exact Mass457.09
IUPAC NameN-[6-(2,2-difluoroethoxy)-5-fluoro-2-methoxy-3-pyridinyl]-2-ethyl-1-oxoisoquinoline-5-sulfonamide
SMILESCCn1ccc2c(S(=O)(=O)Nc3cc(F)c(OCC(F)F)nc3OC)cccc2c1=O
InChIInChI=1S/C19H18F3N3O5S/c1-3-25-8-7-11-12(19(25)26)5-4-6-15(11)31(27,28)24-14-9-13(20)17(23-18(14)29-2)30-10-16(21)22/h4-9,16,24H,3,10H2,1-2H3
InChIKeyGWOZMRQIYMWBPA-UHFFFAOYSA-N
XLogP3.01
TPSA99.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.43
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[6-(2,2-difluoroethoxy)-5-fluoro-2-methoxy-3-pyridinyl]-2-ethyl-1-oxoisoquinoline-5-sulfonamide 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 N-[6-(2,2-difluoroethoxy)-5-fluoro-2-methoxy-3-pyridinyl]-2-ethyl-1-oxoisoquinoline-5-sulfonamide?
The IUPAC name of N-[6-(2,2-difluoroethoxy)-5-fluoro-2-methoxy-3-pyridinyl]-2-ethyl-1-oxoisoquinoline-5-sulfonamide (CID 170733305) is N-[6-(2,2-difluoroethoxy)-5-fluoro-2-methoxy-3-pyridinyl]-2-ethyl-1-oxoisoquinoline-5-sulfonamide.
What is the SMILES notation for N-[6-(2,2-difluoroethoxy)-5-fluoro-2-methoxy-3-pyridinyl]-2-ethyl-1-oxoisoquinoline-5-sulfonamide?
The canonical SMILES for N-[6-(2,2-difluoroethoxy)-5-fluoro-2-methoxy-3-pyridinyl]-2-ethyl-1-oxoisoquinoline-5-sulfonamide is CCn1ccc2c(S(=O)(=O)Nc3cc(F)c(OCC(F)F)nc3OC)cccc2c1=O.
What is the InChIKey of N-[6-(2,2-difluoroethoxy)-5-fluoro-2-methoxy-3-pyridinyl]-2-ethyl-1-oxoisoquinoline-5-sulfonamide?
The InChIKey is GWOZMRQIYMWBPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3N3O5S/c1-3-25-8-7-11-12(19(25)26)5-4-6-15(11)31(27,28)24-14-9-13(20)17(23-18(14)29-2)30-10-16(21)22/h4-9,16,24H,3,10H2,1-2H3.
What are the key properties of N-[6-(2,2-difluoroethoxy)-5-fluoro-2-methoxy-3-pyridinyl]-2-ethyl-1-oxoisoquinoline-5-sulfonamide?
N-[6-(2,2-difluoroethoxy)-5-fluoro-2-methoxy-3-pyridinyl]-2-ethyl-1-oxoisoquinoline-5-sulfonamide has a molecular weight of 457.43 g/mol, XLogP of 3.01, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(2,2-difluoroethoxy)-5-fluoro-2-methoxy-3-pyridinyl]-2-ethyl-1-oxoisoquinoline-5-sulfonamide is sourced from PubChem (CID 170733305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).