3-[2-(4,4-difluorocyclohexyl)oxy-5-methylsulfonylphenyl]-1-methyl-6H-pyrrolo[2,3-c]pyridin-7-one

C21H22F2N2O4S — CID 86287759

IUPAC3-[2-(4,4-difluorocyclohexyl)oxy-5-methylsulfonylphenyl]-1-methyl-6H-pyrrolo[2,3-c]pyridin-7-one
SMILESCn1cc(-c2cc(S(C)(=O)=O)ccc2OC2CCC(F)(F)CC2)c2cc[nH]c(=O)c21
InChIInChI=1S/C21H22F2N2O4S/c1-25-12-17(15-7-10-24-20(26)19(15)25)16-11-14(30(2,27)28)3-4-18(16)29-13-5-8-21(22,23)9-6-13/h3-4,7,10-13H,5-6,8-9H2,1-2H3,(H,24,26)
InChIKeyMAIYAJHZKZYILY-UHFFFAOYSA-N
MW436.48 g/mol
LogP3.89
Rot. Bonds4

About 3-[2-(4,4-difluorocyclohexyl)oxy-5-methylsulfonylphenyl]-1-methyl-6H-pyrrolo[2,3-c]pyridin-7-one

3-[2-(4,4-difluorocyclohexyl)oxy-5-methylsulfonylphenyl]-1-methyl-6H-pyrrolo[2,3-c]pyridin-7-one (PubChem CID 86287759) has the molecular formula C21H22F2N2O4S and a molecular weight of 436.48 g/mol. Its IUPAC name is 3-[2-(4,4-difluorocyclohexyl)oxy-5-methylsulfonylphenyl]-1-methyl-6H-pyrrolo[2,3-c]pyridin-7-one.

Molecular Properties

Compound Name3-[2-(4,4-difluorocyclohexyl)oxy-5-methylsulfonylphenyl]-1-methyl-6H-pyrrolo[2,3-c]pyridin-7-one
PubChem CID86287759
Molecular FormulaC21H22F2N2O4S
Molecular Weight436.48 g/mol
Exact Mass436.13
IUPAC Name3-[2-(4,4-difluorocyclohexyl)oxy-5-methylsulfonylphenyl]-1-methyl-6H-pyrrolo[2,3-c]pyridin-7-one
SMILESCn1cc(-c2cc(S(C)(=O)=O)ccc2OC2CCC(F)(F)CC2)c2cc[nH]c(=O)c21
InChIInChI=1S/C21H22F2N2O4S/c1-25-12-17(15-7-10-24-20(26)19(15)25)16-11-14(30(2,27)28)3-4-18(16)29-13-5-8-21(22,23)9-6-13/h3-4,7,10-13H,5-6,8-9H2,1-2H3,(H,24,26)
InChIKeyMAIYAJHZKZYILY-UHFFFAOYSA-N
XLogP3.89
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.48
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(4,4-difluorocyclohexyl)oxy-5-methylsulfonylphenyl]-1-methyl-6H-pyrrolo[2,3-c]pyridin-7-one?
The IUPAC name of 3-[2-(4,4-difluorocyclohexyl)oxy-5-methylsulfonylphenyl]-1-methyl-6H-pyrrolo[2,3-c]pyridin-7-one (CID 86287759) is 3-[2-(4,4-difluorocyclohexyl)oxy-5-methylsulfonylphenyl]-1-methyl-6H-pyrrolo[2,3-c]pyridin-7-one.
What is the SMILES notation for 3-[2-(4,4-difluorocyclohexyl)oxy-5-methylsulfonylphenyl]-1-methyl-6H-pyrrolo[2,3-c]pyridin-7-one?
The canonical SMILES for 3-[2-(4,4-difluorocyclohexyl)oxy-5-methylsulfonylphenyl]-1-methyl-6H-pyrrolo[2,3-c]pyridin-7-one is Cn1cc(-c2cc(S(C)(=O)=O)ccc2OC2CCC(F)(F)CC2)c2cc[nH]c(=O)c21.
What is the InChIKey of 3-[2-(4,4-difluorocyclohexyl)oxy-5-methylsulfonylphenyl]-1-methyl-6H-pyrrolo[2,3-c]pyridin-7-one?
The InChIKey is MAIYAJHZKZYILY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F2N2O4S/c1-25-12-17(15-7-10-24-20(26)19(15)25)16-11-14(30(2,27)28)3-4-18(16)29-13-5-8-21(22,23)9-6-13/h3-4,7,10-13H,5-6,8-9H2,1-2H3,(H,24,26).
What are the key properties of 3-[2-(4,4-difluorocyclohexyl)oxy-5-methylsulfonylphenyl]-1-methyl-6H-pyrrolo[2,3-c]pyridin-7-one?
3-[2-(4,4-difluorocyclohexyl)oxy-5-methylsulfonylphenyl]-1-methyl-6H-pyrrolo[2,3-c]pyridin-7-one has a molecular weight of 436.48 g/mol, XLogP of 3.89, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4,4-difluorocyclohexyl)oxy-5-methylsulfonylphenyl]-1-methyl-6H-pyrrolo[2,3-c]pyridin-7-one is sourced from PubChem (CID 86287759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).