4-[2-(2,4-difluorophenoxy)-5-methylsulfonylphenyl]-N-ethyl-N,6-dimethyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide

C25H23F2N3O5S — CID 155555165

IUPAC4-[2-(2,4-difluorophenoxy)-5-methylsulfonylphenyl]-N-ethyl-N,6-dimethyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide
SMILESCCN(C)C(=O)c1cc2c(-c3cc(S(C)(=O)=O)ccc3Oc3ccc(F)cc3F)cn(C)c(=O)c2[nH]1
InChIInChI=1S/C25H23F2N3O5S/c1-5-29(2)24(31)20-12-17-18(13-30(3)25(32)23(17)28-20)16-11-15(36(4,33)34)7-9-21(16)35-22-8-6-14(26)10-19(22)27/h6-13,28H,5H2,1-4H3
InChIKeyNVEKHYPVMGLKLG-UHFFFAOYSA-N
MW515.54 g/mol
LogP4.10
Rot. Bonds6

About 4-[2-(2,4-difluorophenoxy)-5-methylsulfonylphenyl]-N-ethyl-N,6-dimethyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide

4-[2-(2,4-difluorophenoxy)-5-methylsulfonylphenyl]-N-ethyl-N,6-dimethyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide (PubChem CID 155555165) has the molecular formula C25H23F2N3O5S and a molecular weight of 515.54 g/mol. Its IUPAC name is 4-[2-(2,4-difluorophenoxy)-5-methylsulfonylphenyl]-N-ethyl-N,6-dimethyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide.

Molecular Properties

Compound Name4-[2-(2,4-difluorophenoxy)-5-methylsulfonylphenyl]-N-ethyl-N,6-dimethyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide
PubChem CID155555165
Molecular FormulaC25H23F2N3O5S
Molecular Weight515.54 g/mol
Exact Mass515.13
IUPAC Name4-[2-(2,4-difluorophenoxy)-5-methylsulfonylphenyl]-N-ethyl-N,6-dimethyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide
SMILESCCN(C)C(=O)c1cc2c(-c3cc(S(C)(=O)=O)ccc3Oc3ccc(F)cc3F)cn(C)c(=O)c2[nH]1
InChIInChI=1S/C25H23F2N3O5S/c1-5-29(2)24(31)20-12-17-18(13-30(3)25(32)23(17)28-20)16-11-15(36(4,33)34)7-9-21(16)35-22-8-6-14(26)10-19(22)27/h6-13,28H,5H2,1-4H3
InChIKeyNVEKHYPVMGLKLG-UHFFFAOYSA-N
XLogP4.10
TPSA101.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.54
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(2,4-difluorophenoxy)-5-methylsulfonylphenyl]-N-ethyl-N,6-dimethyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide?
The IUPAC name of 4-[2-(2,4-difluorophenoxy)-5-methylsulfonylphenyl]-N-ethyl-N,6-dimethyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide (CID 155555165) is 4-[2-(2,4-difluorophenoxy)-5-methylsulfonylphenyl]-N-ethyl-N,6-dimethyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide.
What is the SMILES notation for 4-[2-(2,4-difluorophenoxy)-5-methylsulfonylphenyl]-N-ethyl-N,6-dimethyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide?
The canonical SMILES for 4-[2-(2,4-difluorophenoxy)-5-methylsulfonylphenyl]-N-ethyl-N,6-dimethyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide is CCN(C)C(=O)c1cc2c(-c3cc(S(C)(=O)=O)ccc3Oc3ccc(F)cc3F)cn(C)c(=O)c2[nH]1.
What is the InChIKey of 4-[2-(2,4-difluorophenoxy)-5-methylsulfonylphenyl]-N-ethyl-N,6-dimethyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide?
The InChIKey is NVEKHYPVMGLKLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F2N3O5S/c1-5-29(2)24(31)20-12-17-18(13-30(3)25(32)23(17)28-20)16-11-15(36(4,33)34)7-9-21(16)35-22-8-6-14(26)10-19(22)27/h6-13,28H,5H2,1-4H3.
What are the key properties of 4-[2-(2,4-difluorophenoxy)-5-methylsulfonylphenyl]-N-ethyl-N,6-dimethyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide?
4-[2-(2,4-difluorophenoxy)-5-methylsulfonylphenyl]-N-ethyl-N,6-dimethyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide has a molecular weight of 515.54 g/mol, XLogP of 4.10, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2,4-difluorophenoxy)-5-methylsulfonylphenyl]-N-ethyl-N,6-dimethyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide is sourced from PubChem (CID 155555165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).