7-[3-(2,2-difluoroethoxy)-4-pyridinyl]-5-methyl-2-[[(2R)-2-methyl-4-methylsulfonylpiperazin-1-yl]methyl]furo[3,2-c]pyridin-4-one

C22H26F2N4O5S — CID 86299674

IUPAC7-[3-(2,2-difluoroethoxy)-4-pyridinyl]-5-methyl-2-[[(2R)-2-methyl-4-methylsulfonylpiperazin-1-yl]methyl]furo[3,2-c]pyridin-4-one
SMILESC[C@@H]1CN(S(C)(=O)=O)CCN1Cc1cc2c(=O)n(C)cc(-c3ccncc3OCC(F)F)c2o1
InChIInChI=1S/C22H26F2N4O5S/c1-14-10-28(34(3,30)31)7-6-27(14)11-15-8-17-21(33-15)18(12-26(2)22(17)29)16-4-5-25-9-19(16)32-13-20(23)24/h4-5,8-9,12,14,20H,6-7,10-11,13H2,1-3H3/t14-/m1/s1
InChIKeyXDBXEJKUSHELKX-CQSZACIVSA-N
MW496.54 g/mol
LogP2.30
Rot. Bonds7

About 7-[3-(2,2-difluoroethoxy)-4-pyridinyl]-5-methyl-2-[[(2R)-2-methyl-4-methylsulfonylpiperazin-1-yl]methyl]furo[3,2-c]pyridin-4-one

7-[3-(2,2-difluoroethoxy)-4-pyridinyl]-5-methyl-2-[[(2R)-2-methyl-4-methylsulfonylpiperazin-1-yl]methyl]furo[3,2-c]pyridin-4-one (PubChem CID 86299674) has the molecular formula C22H26F2N4O5S and a molecular weight of 496.54 g/mol. Its IUPAC name is 7-[3-(2,2-difluoroethoxy)-4-pyridinyl]-5-methyl-2-[[(2R)-2-methyl-4-methylsulfonylpiperazin-1-yl]methyl]furo[3,2-c]pyridin-4-one.

Molecular Properties

Compound Name7-[3-(2,2-difluoroethoxy)-4-pyridinyl]-5-methyl-2-[[(2R)-2-methyl-4-methylsulfonylpiperazin-1-yl]methyl]furo[3,2-c]pyridin-4-one
PubChem CID86299674
Molecular FormulaC22H26F2N4O5S
Molecular Weight496.54 g/mol
Exact Mass496.16
IUPAC Name7-[3-(2,2-difluoroethoxy)-4-pyridinyl]-5-methyl-2-[[(2R)-2-methyl-4-methylsulfonylpiperazin-1-yl]methyl]furo[3,2-c]pyridin-4-one
SMILESC[C@@H]1CN(S(C)(=O)=O)CCN1Cc1cc2c(=O)n(C)cc(-c3ccncc3OCC(F)F)c2o1
InChIInChI=1S/C22H26F2N4O5S/c1-14-10-28(34(3,30)31)7-6-27(14)11-15-8-17-21(33-15)18(12-26(2)22(17)29)16-4-5-25-9-19(16)32-13-20(23)24/h4-5,8-9,12,14,20H,6-7,10-11,13H2,1-3H3/t14-/m1/s1
InChIKeyXDBXEJKUSHELKX-CQSZACIVSA-N
XLogP2.30
TPSA97.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.54
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 7-[3-(2,2-difluoroethoxy)-4-pyridinyl]-5-methyl-2-[[(2R)-2-methyl-4-methylsulfonylpiperazin-1-yl]methyl]furo[3,2-c]pyridin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[3-(2,2-difluoroethoxy)-4-pyridinyl]-5-methyl-2-[[(2R)-2-methyl-4-methylsulfonylpiperazin-1-yl]methyl]furo[3,2-c]pyridin-4-one?
The IUPAC name of 7-[3-(2,2-difluoroethoxy)-4-pyridinyl]-5-methyl-2-[[(2R)-2-methyl-4-methylsulfonylpiperazin-1-yl]methyl]furo[3,2-c]pyridin-4-one (CID 86299674) is 7-[3-(2,2-difluoroethoxy)-4-pyridinyl]-5-methyl-2-[[(2R)-2-methyl-4-methylsulfonylpiperazin-1-yl]methyl]furo[3,2-c]pyridin-4-one.
What is the SMILES notation for 7-[3-(2,2-difluoroethoxy)-4-pyridinyl]-5-methyl-2-[[(2R)-2-methyl-4-methylsulfonylpiperazin-1-yl]methyl]furo[3,2-c]pyridin-4-one?
The canonical SMILES for 7-[3-(2,2-difluoroethoxy)-4-pyridinyl]-5-methyl-2-[[(2R)-2-methyl-4-methylsulfonylpiperazin-1-yl]methyl]furo[3,2-c]pyridin-4-one is C[C@@H]1CN(S(C)(=O)=O)CCN1Cc1cc2c(=O)n(C)cc(-c3ccncc3OCC(F)F)c2o1.
What is the InChIKey of 7-[3-(2,2-difluoroethoxy)-4-pyridinyl]-5-methyl-2-[[(2R)-2-methyl-4-methylsulfonylpiperazin-1-yl]methyl]furo[3,2-c]pyridin-4-one?
The InChIKey is XDBXEJKUSHELKX-CQSZACIVSA-N. The full InChI is InChI=1S/C22H26F2N4O5S/c1-14-10-28(34(3,30)31)7-6-27(14)11-15-8-17-21(33-15)18(12-26(2)22(17)29)16-4-5-25-9-19(16)32-13-20(23)24/h4-5,8-9,12,14,20H,6-7,10-11,13H2,1-3H3/t14-/m1/s1.
What are the key properties of 7-[3-(2,2-difluoroethoxy)-4-pyridinyl]-5-methyl-2-[[(2R)-2-methyl-4-methylsulfonylpiperazin-1-yl]methyl]furo[3,2-c]pyridin-4-one?
7-[3-(2,2-difluoroethoxy)-4-pyridinyl]-5-methyl-2-[[(2R)-2-methyl-4-methylsulfonylpiperazin-1-yl]methyl]furo[3,2-c]pyridin-4-one has a molecular weight of 496.54 g/mol, XLogP of 2.30, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-(2,2-difluoroethoxy)-4-pyridinyl]-5-methyl-2-[[(2R)-2-methyl-4-methylsulfonylpiperazin-1-yl]methyl]furo[3,2-c]pyridin-4-one is sourced from PubChem (CID 86299674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).