4-[2-(2,4-difluorophenoxy)-5-propan-2-ylsulfanylphenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one

C23H20F2N2O2S — CID 135226795

IUPAC4-[2-(2,4-difluorophenoxy)-5-propan-2-ylsulfanylphenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one
SMILESCC(C)Sc1ccc(Oc2ccc(F)cc2F)c(-c2cn(C)c(=O)c3[nH]ccc23)c1
InChIInChI=1S/C23H20F2N2O2S/c1-13(2)30-15-5-7-20(29-21-6-4-14(24)10-19(21)25)17(11-15)18-12-27(3)23(28)22-16(18)8-9-26-22/h4-13,26H,1-3H3
InChIKeyPDJWIVIFAIUOOY-UHFFFAOYSA-N
MW426.49 g/mol
LogP6.10
Rot. Bonds5

About 4-[2-(2,4-difluorophenoxy)-5-propan-2-ylsulfanylphenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one

4-[2-(2,4-difluorophenoxy)-5-propan-2-ylsulfanylphenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one (PubChem CID 135226795) has the molecular formula C23H20F2N2O2S and a molecular weight of 426.49 g/mol. Its IUPAC name is 4-[2-(2,4-difluorophenoxy)-5-propan-2-ylsulfanylphenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one.

Molecular Properties

Compound Name4-[2-(2,4-difluorophenoxy)-5-propan-2-ylsulfanylphenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one
PubChem CID135226795
Molecular FormulaC23H20F2N2O2S
Molecular Weight426.49 g/mol
Exact Mass426.12
IUPAC Name4-[2-(2,4-difluorophenoxy)-5-propan-2-ylsulfanylphenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one
SMILESCC(C)Sc1ccc(Oc2ccc(F)cc2F)c(-c2cn(C)c(=O)c3[nH]ccc23)c1
InChIInChI=1S/C23H20F2N2O2S/c1-13(2)30-15-5-7-20(29-21-6-4-14(24)10-19(21)25)17(11-15)18-12-27(3)23(28)22-16(18)8-9-26-22/h4-13,26H,1-3H3
InChIKeyPDJWIVIFAIUOOY-UHFFFAOYSA-N
XLogP6.10
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.49
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[2-(2,4-difluorophenoxy)-5-(propan-2-ylsulfonimidoyl)phenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one
CID 135226794
5-(2,4-difluorophenoxy)-3-methyl-6-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-1H-benzimidazol-2-one
CID 118093648
N-[4-(2,4-difluorophenoxy)-3-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenyl]propanamide
CID 171637997
7-[2-(2,4-difluorophenoxy)-5-(methylamino)phenyl]-5-methyl-1H-pyrrolo[3,2-c]pyridin-4-one
CID 134512417
4-[5-[[acetyl(ethyl)-λ4-sulfanylidene]amino]-2-(2,4-difluorophenoxy)phenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one
CID 142401024
4-[2-(2,4-difluorophenoxy)-5-(oxetan-3-ylsulfonimidoyl)phenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one
CID 135226946
4-[3-amino-2-(2,4-difluorophenoxy)-4-hydrazinylphenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one
CID 144852829
4-[4-(2,4-difluorophenoxy)-1-methyl-2,3-dihydrobenzotriazol-5-yl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one
CID 118132045
4-(2,4-difluorophenoxy)-1,3-dimethyl-5-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)benzimidazol-2-one;molecular hydrogen
CID 144852859
4-[6-(2,4-difluorophenoxy)-3H-indol-7-yl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one
CID 159598806
4-[2-(4-chloro-2-fluorophenoxy)-5-(ethylsulfonimidoyl)phenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one
CID 135227198
3-[2-(2,4-difluorophenoxy)-5-[(1R)-1-ethylsulfonylethyl]phenyl]-1-methyl-6H-pyrrolo[2,3-c]pyridin-7-one
CID 90416078

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2,4-difluorophenoxy)-5-propan-2-ylsulfanylphenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one?
The IUPAC name of 4-[2-(2,4-difluorophenoxy)-5-propan-2-ylsulfanylphenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one (CID 135226795) is 4-[2-(2,4-difluorophenoxy)-5-propan-2-ylsulfanylphenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one.
What is the SMILES notation for 4-[2-(2,4-difluorophenoxy)-5-propan-2-ylsulfanylphenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one?
The canonical SMILES for 4-[2-(2,4-difluorophenoxy)-5-propan-2-ylsulfanylphenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one is CC(C)Sc1ccc(Oc2ccc(F)cc2F)c(-c2cn(C)c(=O)c3[nH]ccc23)c1.
What is the InChIKey of 4-[2-(2,4-difluorophenoxy)-5-propan-2-ylsulfanylphenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one?
The InChIKey is PDJWIVIFAIUOOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F2N2O2S/c1-13(2)30-15-5-7-20(29-21-6-4-14(24)10-19(21)25)17(11-15)18-12-27(3)23(28)22-16(18)8-9-26-22/h4-13,26H,1-3H3.
What are the key properties of 4-[2-(2,4-difluorophenoxy)-5-propan-2-ylsulfanylphenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one?
4-[2-(2,4-difluorophenoxy)-5-propan-2-ylsulfanylphenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one has a molecular weight of 426.49 g/mol, XLogP of 6.10, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2,4-difluorophenoxy)-5-propan-2-ylsulfanylphenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one is sourced from PubChem (CID 135226795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).