1-[4-[5-(2,6-dimethylphenoxy)-1-methyl-2-oxo-4-pyridinyl]-1,2-dimethylcyclohexa-2,4-dien-1-yl]sulfonyl-2-(2,3,5-trifluorophenyl)-6H-pyrrolo[2,3-c]pyridin-7-one

C35H30F3N3O5S — CID 177308698

IUPAC1-[4-[5-(2,6-dimethylphenoxy)-1-methyl-2-oxo-4-pyridinyl]-1,2-dimethylcyclohexa-2,4-dien-1-yl]sulfonyl-2-(2,3,5-trifluorophenyl)-6H-pyrrolo[2,3-c]pyridin-7-one
SMILESCC1=CC(c2cc(=O)n(C)cc2Oc2c(C)cccc2C)=CCC1(C)S(=O)(=O)n1c(-c2cc(F)cc(F)c2F)cc2cc[nH]c(=O)c21
InChIInChI=1S/C35H30F3N3O5S/c1-19-7-6-8-20(2)33(19)46-29-18-40(5)30(42)17-25(29)22-9-11-35(4,21(3)13-22)47(44,45)41-28(14-23-10-12-39-34(43)32(23)41)26-15-24(36)16-27(37)31(26)38/h6-10,12-18H,11H2,1-5H3,(H,39,43)
InChIKeyIJOZHFMFQAGGSD-UHFFFAOYSA-N
MW661.70 g/mol
LogP6.89
Rot. Bonds6

About 1-[4-[5-(2,6-dimethylphenoxy)-1-methyl-2-oxo-4-pyridinyl]-1,2-dimethylcyclohexa-2,4-dien-1-yl]sulfonyl-2-(2,3,5-trifluorophenyl)-6H-pyrrolo[2,3-c]pyridin-7-one

1-[4-[5-(2,6-dimethylphenoxy)-1-methyl-2-oxo-4-pyridinyl]-1,2-dimethylcyclohexa-2,4-dien-1-yl]sulfonyl-2-(2,3,5-trifluorophenyl)-6H-pyrrolo[2,3-c]pyridin-7-one (PubChem CID 177308698) has the molecular formula C35H30F3N3O5S and a molecular weight of 661.70 g/mol. Its IUPAC name is 1-[4-[5-(2,6-dimethylphenoxy)-1-methyl-2-oxo-4-pyridinyl]-1,2-dimethylcyclohexa-2,4-dien-1-yl]sulfonyl-2-(2,3,5-trifluorophenyl)-6H-pyrrolo[2,3-c]pyridin-7-one.

Molecular Properties

Compound Name1-[4-[5-(2,6-dimethylphenoxy)-1-methyl-2-oxo-4-pyridinyl]-1,2-dimethylcyclohexa-2,4-dien-1-yl]sulfonyl-2-(2,3,5-trifluorophenyl)-6H-pyrrolo[2,3-c]pyridin-7-one
PubChem CID177308698
Molecular FormulaC35H30F3N3O5S
Molecular Weight661.70 g/mol
Exact Mass661.19
IUPAC Name1-[4-[5-(2,6-dimethylphenoxy)-1-methyl-2-oxo-4-pyridinyl]-1,2-dimethylcyclohexa-2,4-dien-1-yl]sulfonyl-2-(2,3,5-trifluorophenyl)-6H-pyrrolo[2,3-c]pyridin-7-one
SMILESCC1=CC(c2cc(=O)n(C)cc2Oc2c(C)cccc2C)=CCC1(C)S(=O)(=O)n1c(-c2cc(F)cc(F)c2F)cc2cc[nH]c(=O)c21
InChIInChI=1S/C35H30F3N3O5S/c1-19-7-6-8-20(2)33(19)46-29-18-40(5)30(42)17-25(29)22-9-11-35(4,21(3)13-22)47(44,45)41-28(14-23-10-12-39-34(43)32(23)41)26-15-24(36)16-27(37)31(26)38/h6-10,12-18H,11H2,1-5H3,(H,39,43)
InChIKeyIJOZHFMFQAGGSD-UHFFFAOYSA-N
XLogP6.89
TPSA103.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.70
LogP ≤ 56.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze 1-[4-[5-(2,6-dimethylphenoxy)-1-methyl-2-oxo-4-pyridinyl]-1,2-dimethylcyclohexa-2,4-dien-1-yl]sulfonyl-2-(2,3,5-trifluorophenyl)-6H-pyrrolo[2,3-c]pyridin-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-(2,6-dimethylphenoxy)-1-methyl-2-oxo-4-pyridinyl]-1,2-dimethylcyclohexa-2,4-dien-1-yl]sulfonyl-2-(2,3,5-trifluorophenyl)-6H-pyrrolo[2,3-c]pyridin-7-one?
The IUPAC name of 1-[4-[5-(2,6-dimethylphenoxy)-1-methyl-2-oxo-4-pyridinyl]-1,2-dimethylcyclohexa-2,4-dien-1-yl]sulfonyl-2-(2,3,5-trifluorophenyl)-6H-pyrrolo[2,3-c]pyridin-7-one (CID 177308698) is 1-[4-[5-(2,6-dimethylphenoxy)-1-methyl-2-oxo-4-pyridinyl]-1,2-dimethylcyclohexa-2,4-dien-1-yl]sulfonyl-2-(2,3,5-trifluorophenyl)-6H-pyrrolo[2,3-c]pyridin-7-one.
What is the SMILES notation for 1-[4-[5-(2,6-dimethylphenoxy)-1-methyl-2-oxo-4-pyridinyl]-1,2-dimethylcyclohexa-2,4-dien-1-yl]sulfonyl-2-(2,3,5-trifluorophenyl)-6H-pyrrolo[2,3-c]pyridin-7-one?
The canonical SMILES for 1-[4-[5-(2,6-dimethylphenoxy)-1-methyl-2-oxo-4-pyridinyl]-1,2-dimethylcyclohexa-2,4-dien-1-yl]sulfonyl-2-(2,3,5-trifluorophenyl)-6H-pyrrolo[2,3-c]pyridin-7-one is CC1=CC(c2cc(=O)n(C)cc2Oc2c(C)cccc2C)=CCC1(C)S(=O)(=O)n1c(-c2cc(F)cc(F)c2F)cc2cc[nH]c(=O)c21.
What is the InChIKey of 1-[4-[5-(2,6-dimethylphenoxy)-1-methyl-2-oxo-4-pyridinyl]-1,2-dimethylcyclohexa-2,4-dien-1-yl]sulfonyl-2-(2,3,5-trifluorophenyl)-6H-pyrrolo[2,3-c]pyridin-7-one?
The InChIKey is IJOZHFMFQAGGSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H30F3N3O5S/c1-19-7-6-8-20(2)33(19)46-29-18-40(5)30(42)17-25(29)22-9-11-35(4,21(3)13-22)47(44,45)41-28(14-23-10-12-39-34(43)32(23)41)26-15-24(36)16-27(37)31(26)38/h6-10,12-18H,11H2,1-5H3,(H,39,43).
What are the key properties of 1-[4-[5-(2,6-dimethylphenoxy)-1-methyl-2-oxo-4-pyridinyl]-1,2-dimethylcyclohexa-2,4-dien-1-yl]sulfonyl-2-(2,3,5-trifluorophenyl)-6H-pyrrolo[2,3-c]pyridin-7-one?
1-[4-[5-(2,6-dimethylphenoxy)-1-methyl-2-oxo-4-pyridinyl]-1,2-dimethylcyclohexa-2,4-dien-1-yl]sulfonyl-2-(2,3,5-trifluorophenyl)-6H-pyrrolo[2,3-c]pyridin-7-one has a molecular weight of 661.70 g/mol, XLogP of 6.89, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-(2,6-dimethylphenoxy)-1-methyl-2-oxo-4-pyridinyl]-1,2-dimethylcyclohexa-2,4-dien-1-yl]sulfonyl-2-(2,3,5-trifluorophenyl)-6H-pyrrolo[2,3-c]pyridin-7-one is sourced from PubChem (CID 177308698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).