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

C33H30F3N5O5S — CID 177308651

IUPAC1-[4-[5-[4-(methoxymethyl)phenyl]-1-methyl-2-oxo-4-pyridinyl]-1,2-dimethylcyclohexa-2,4-dien-1-yl]sulfonyl-2-[1-(trifluoromethyl)pyrazol-4-yl]-6H-pyrrolo[2,3-c]pyridin-7-one
SMILESCOCc1ccc(-c2cn(C)c(=O)cc2C2=CCC(C)(S(=O)(=O)n3c(-c4cnn(C(F)(F)F)c4)cc4cc[nH]c(=O)c43)C(C)=C2)cc1
InChIInChI=1S/C33H30F3N5O5S/c1-20-13-23(26-15-29(42)39(3)18-27(26)22-7-5-21(6-8-22)19-46-4)9-11-32(20,2)47(44,45)41-28(14-24-10-12-37-31(43)30(24)41)25-16-38-40(17-25)33(34,35)36/h5-10,12-18H,11,19H2,1-4H3,(H,37,43)
InChIKeyVHILLXBAZBVGHH-UHFFFAOYSA-N
MW665.69 g/mol
LogP5.55
Rot. Bonds7

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

1-[4-[5-[4-(methoxymethyl)phenyl]-1-methyl-2-oxo-4-pyridinyl]-1,2-dimethylcyclohexa-2,4-dien-1-yl]sulfonyl-2-[1-(trifluoromethyl)pyrazol-4-yl]-6H-pyrrolo[2,3-c]pyridin-7-one (PubChem CID 177308651) has the molecular formula C33H30F3N5O5S and a molecular weight of 665.69 g/mol. Its IUPAC name is 1-[4-[5-[4-(methoxymethyl)phenyl]-1-methyl-2-oxo-4-pyridinyl]-1,2-dimethylcyclohexa-2,4-dien-1-yl]sulfonyl-2-[1-(trifluoromethyl)pyrazol-4-yl]-6H-pyrrolo[2,3-c]pyridin-7-one.

Molecular Properties

Compound Name1-[4-[5-[4-(methoxymethyl)phenyl]-1-methyl-2-oxo-4-pyridinyl]-1,2-dimethylcyclohexa-2,4-dien-1-yl]sulfonyl-2-[1-(trifluoromethyl)pyrazol-4-yl]-6H-pyrrolo[2,3-c]pyridin-7-one
PubChem CID177308651
Molecular FormulaC33H30F3N5O5S
Molecular Weight665.69 g/mol
Exact Mass665.19
IUPAC Name1-[4-[5-[4-(methoxymethyl)phenyl]-1-methyl-2-oxo-4-pyridinyl]-1,2-dimethylcyclohexa-2,4-dien-1-yl]sulfonyl-2-[1-(trifluoromethyl)pyrazol-4-yl]-6H-pyrrolo[2,3-c]pyridin-7-one
SMILESCOCc1ccc(-c2cn(C)c(=O)cc2C2=CCC(C)(S(=O)(=O)n3c(-c4cnn(C(F)(F)F)c4)cc4cc[nH]c(=O)c43)C(C)=C2)cc1
InChIInChI=1S/C33H30F3N5O5S/c1-20-13-23(26-15-29(42)39(3)18-27(26)22-7-5-21(6-8-22)19-46-4)9-11-32(20,2)47(44,45)41-28(14-24-10-12-37-31(43)30(24)41)25-16-38-40(17-25)33(34,35)36/h5-10,12-18H,11,19H2,1-4H3,(H,37,43)
InChIKeyVHILLXBAZBVGHH-UHFFFAOYSA-N
XLogP5.55
TPSA120.98 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.69
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 1-[4-[5-[4-(methoxymethyl)phenyl]-1-methyl-2-oxo-4-pyridinyl]-1,2-dimethylcyclohexa-2,4-dien-1-yl]sulfonyl-2-[1-(trifluoromethyl)pyrazol-4-yl]-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-[4-(methoxymethyl)phenyl]-1-methyl-2-oxo-4-pyridinyl]-1,2-dimethylcyclohexa-2,4-dien-1-yl]sulfonyl-2-[1-(trifluoromethyl)pyrazol-4-yl]-6H-pyrrolo[2,3-c]pyridin-7-one?
The IUPAC name of 1-[4-[5-[4-(methoxymethyl)phenyl]-1-methyl-2-oxo-4-pyridinyl]-1,2-dimethylcyclohexa-2,4-dien-1-yl]sulfonyl-2-[1-(trifluoromethyl)pyrazol-4-yl]-6H-pyrrolo[2,3-c]pyridin-7-one (CID 177308651) is 1-[4-[5-[4-(methoxymethyl)phenyl]-1-methyl-2-oxo-4-pyridinyl]-1,2-dimethylcyclohexa-2,4-dien-1-yl]sulfonyl-2-[1-(trifluoromethyl)pyrazol-4-yl]-6H-pyrrolo[2,3-c]pyridin-7-one.
What is the SMILES notation for 1-[4-[5-[4-(methoxymethyl)phenyl]-1-methyl-2-oxo-4-pyridinyl]-1,2-dimethylcyclohexa-2,4-dien-1-yl]sulfonyl-2-[1-(trifluoromethyl)pyrazol-4-yl]-6H-pyrrolo[2,3-c]pyridin-7-one?
The canonical SMILES for 1-[4-[5-[4-(methoxymethyl)phenyl]-1-methyl-2-oxo-4-pyridinyl]-1,2-dimethylcyclohexa-2,4-dien-1-yl]sulfonyl-2-[1-(trifluoromethyl)pyrazol-4-yl]-6H-pyrrolo[2,3-c]pyridin-7-one is COCc1ccc(-c2cn(C)c(=O)cc2C2=CCC(C)(S(=O)(=O)n3c(-c4cnn(C(F)(F)F)c4)cc4cc[nH]c(=O)c43)C(C)=C2)cc1.
What is the InChIKey of 1-[4-[5-[4-(methoxymethyl)phenyl]-1-methyl-2-oxo-4-pyridinyl]-1,2-dimethylcyclohexa-2,4-dien-1-yl]sulfonyl-2-[1-(trifluoromethyl)pyrazol-4-yl]-6H-pyrrolo[2,3-c]pyridin-7-one?
The InChIKey is VHILLXBAZBVGHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30F3N5O5S/c1-20-13-23(26-15-29(42)39(3)18-27(26)22-7-5-21(6-8-22)19-46-4)9-11-32(20,2)47(44,45)41-28(14-24-10-12-37-31(43)30(24)41)25-16-38-40(17-25)33(34,35)36/h5-10,12-18H,11,19H2,1-4H3,(H,37,43).
What are the key properties of 1-[4-[5-[4-(methoxymethyl)phenyl]-1-methyl-2-oxo-4-pyridinyl]-1,2-dimethylcyclohexa-2,4-dien-1-yl]sulfonyl-2-[1-(trifluoromethyl)pyrazol-4-yl]-6H-pyrrolo[2,3-c]pyridin-7-one?
1-[4-[5-[4-(methoxymethyl)phenyl]-1-methyl-2-oxo-4-pyridinyl]-1,2-dimethylcyclohexa-2,4-dien-1-yl]sulfonyl-2-[1-(trifluoromethyl)pyrazol-4-yl]-6H-pyrrolo[2,3-c]pyridin-7-one has a molecular weight of 665.69 g/mol, XLogP of 5.55, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-[4-(methoxymethyl)phenyl]-1-methyl-2-oxo-4-pyridinyl]-1,2-dimethylcyclohexa-2,4-dien-1-yl]sulfonyl-2-[1-(trifluoromethyl)pyrazol-4-yl]-6H-pyrrolo[2,3-c]pyridin-7-one is sourced from PubChem (CID 177308651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).