2,2,2-trifluoro-N-[3-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-4-phenoxyphenyl]ethanesulfonamide

C22H18F3N3O4S — CID 71616301

IUPAC2,2,2-trifluoro-N-[3-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-4-phenoxyphenyl]ethanesulfonamide
SMILESCn1cc(-c2cc(NS(=O)(=O)CC(F)(F)F)ccc2Oc2ccccc2)c2cc[nH]c2c1=O
InChIInChI=1S/C22H18F3N3O4S/c1-28-12-18(16-9-10-26-20(16)21(28)29)17-11-14(27-33(30,31)13-22(23,24)25)7-8-19(17)32-15-5-3-2-4-6-15/h2-12,26-27H,13H2,1H3
InChIKeyGWLFFSSEFAMDAQ-UHFFFAOYSA-N
MW477.46 g/mol
LogP4.63
Rot. Bonds6

About 2,2,2-trifluoro-N-[3-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-4-phenoxyphenyl]ethanesulfonamide

2,2,2-trifluoro-N-[3-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-4-phenoxyphenyl]ethanesulfonamide (PubChem CID 71616301) has the molecular formula C22H18F3N3O4S and a molecular weight of 477.46 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[3-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-4-phenoxyphenyl]ethanesulfonamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-[3-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-4-phenoxyphenyl]ethanesulfonamide
PubChem CID71616301
Molecular FormulaC22H18F3N3O4S
Molecular Weight477.46 g/mol
Exact Mass477.10
IUPAC Name2,2,2-trifluoro-N-[3-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-4-phenoxyphenyl]ethanesulfonamide
SMILESCn1cc(-c2cc(NS(=O)(=O)CC(F)(F)F)ccc2Oc2ccccc2)c2cc[nH]c2c1=O
InChIInChI=1S/C22H18F3N3O4S/c1-28-12-18(16-9-10-26-20(16)21(28)29)17-11-14(27-33(30,31)13-22(23,24)25)7-8-19(17)32-15-5-3-2-4-6-15/h2-12,26-27H,13H2,1H3
InChIKeyGWLFFSSEFAMDAQ-UHFFFAOYSA-N
XLogP4.63
TPSA93.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.46
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-[3-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-4-phenoxyphenyl]ethanesulfonamide?
The IUPAC name of 2,2,2-trifluoro-N-[3-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-4-phenoxyphenyl]ethanesulfonamide (CID 71616301) is 2,2,2-trifluoro-N-[3-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-4-phenoxyphenyl]ethanesulfonamide.
What is the SMILES notation for 2,2,2-trifluoro-N-[3-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-4-phenoxyphenyl]ethanesulfonamide?
The canonical SMILES for 2,2,2-trifluoro-N-[3-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-4-phenoxyphenyl]ethanesulfonamide is Cn1cc(-c2cc(NS(=O)(=O)CC(F)(F)F)ccc2Oc2ccccc2)c2cc[nH]c2c1=O.
What is the InChIKey of 2,2,2-trifluoro-N-[3-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-4-phenoxyphenyl]ethanesulfonamide?
The InChIKey is GWLFFSSEFAMDAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3N3O4S/c1-28-12-18(16-9-10-26-20(16)21(28)29)17-11-14(27-33(30,31)13-22(23,24)25)7-8-19(17)32-15-5-3-2-4-6-15/h2-12,26-27H,13H2,1H3.
What are the key properties of 2,2,2-trifluoro-N-[3-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-4-phenoxyphenyl]ethanesulfonamide?
2,2,2-trifluoro-N-[3-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-4-phenoxyphenyl]ethanesulfonamide has a molecular weight of 477.46 g/mol, XLogP of 4.63, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-[3-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-4-phenoxyphenyl]ethanesulfonamide is sourced from PubChem (CID 71616301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).