N-[4-(2,4-difluorophenoxy)-3-(8-methyl-1-oxo-2H-pyrrolo[1,2-a]pyrazin-6-yl)phenyl]ethanesulfonamide

C22H19F2N3O4S — CID 139341516

IUPACN-[4-(2,4-difluorophenoxy)-3-(8-methyl-1-oxo-2H-pyrrolo[1,2-a]pyrazin-6-yl)phenyl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1ccc(Oc2ccc(F)cc2F)c(-c2cc(C)c3c(=O)[nH]ccn23)c1
InChIInChI=1S/C22H19F2N3O4S/c1-3-32(29,30)26-15-5-7-19(31-20-6-4-14(23)11-17(20)24)16(12-15)18-10-13(2)21-22(28)25-8-9-27(18)21/h4-12,26H,3H2,1-2H3,(H,25,28)
InChIKeyXVUBVQJAASLZOI-UHFFFAOYSA-N
MW459.47 g/mol
LogP4.44
Rot. Bonds6

About N-[4-(2,4-difluorophenoxy)-3-(8-methyl-1-oxo-2H-pyrrolo[1,2-a]pyrazin-6-yl)phenyl]ethanesulfonamide

N-[4-(2,4-difluorophenoxy)-3-(8-methyl-1-oxo-2H-pyrrolo[1,2-a]pyrazin-6-yl)phenyl]ethanesulfonamide (PubChem CID 139341516) has the molecular formula C22H19F2N3O4S and a molecular weight of 459.47 g/mol. Its IUPAC name is N-[4-(2,4-difluorophenoxy)-3-(8-methyl-1-oxo-2H-pyrrolo[1,2-a]pyrazin-6-yl)phenyl]ethanesulfonamide.

Molecular Properties

Compound NameN-[4-(2,4-difluorophenoxy)-3-(8-methyl-1-oxo-2H-pyrrolo[1,2-a]pyrazin-6-yl)phenyl]ethanesulfonamide
PubChem CID139341516
Molecular FormulaC22H19F2N3O4S
Molecular Weight459.47 g/mol
Exact Mass459.11
IUPAC NameN-[4-(2,4-difluorophenoxy)-3-(8-methyl-1-oxo-2H-pyrrolo[1,2-a]pyrazin-6-yl)phenyl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1ccc(Oc2ccc(F)cc2F)c(-c2cc(C)c3c(=O)[nH]ccn23)c1
InChIInChI=1S/C22H19F2N3O4S/c1-3-32(29,30)26-15-5-7-19(31-20-6-4-14(23)11-17(20)24)16(12-15)18-10-13(2)21-22(28)25-8-9-27(18)21/h4-12,26H,3H2,1-2H3,(H,25,28)
InChIKeyXVUBVQJAASLZOI-UHFFFAOYSA-N
XLogP4.44
TPSA92.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.47
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

Mivebresib
CID 71600087
BET bromodomain inhibitor 1
CID 146047136
N-[3-(6-Methyl-7-Oxo-6,7-Dihydro-1h-Pyrrolo[2,3-C]pyridin-4-Yl)-4-Phenoxyphenyl]methanesulfonamide
CID 71616300
N-[4-(2,4-Difluorophenoxy)-3-(1-Methyl-7-Oxo-6,7-Dihydro-1h-Pyrrolo[2,3-C]pyridin-3-Yl)phenyl]ethanesulfonamide
CID 86287690
4-[2-(2,4-difluorophenoxy)-5-(methylsulfonyl)phenyl]-N-ethyl-6-methyl-7-oxo-6,7-dihydro-1H-pyrrolo[2,3-c]pyridine-2-carboxamide
CID 89657560
N-[3-(8-methyl-1-oxidanylidene-2H-pyrrolo[1,2-a]pyrazin-6-yl)-4-phenoxy-phenyl]methanesulfonamide
CID 139341527
6-[2-[2,4-bis(fluoranyl)phenoxy]-5-(methylsulfonylmethyl)pyridin-3-yl]-8-methyl-2H-pyrrolo[1,2-a]pyrazin-1-one
CID 139341572
N-[3-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-4-phenoxyphenyl]ethanesulfonamide
CID 71616053
4-[5-(dimethylsulfamoylamino)-2-phenoxyphenyl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine
CID 71616054
N-[4-(4,4-difluorocyclohexyl)oxy-3-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenyl]methanesulfonamide
CID 71617461
N-[4-cyclohexyloxy-3-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenyl]methanesulfonamide
CID 71617462
N-[4-(2,4-difluorophenoxy)-3-[2-(3-methoxyprop-1-ynyl)-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl]phenyl]ethanesulfonamide
CID 86581538

Frequently Asked Questions

What is the IUPAC name of N-[4-(2,4-difluorophenoxy)-3-(8-methyl-1-oxo-2H-pyrrolo[1,2-a]pyrazin-6-yl)phenyl]ethanesulfonamide?
The IUPAC name of N-[4-(2,4-difluorophenoxy)-3-(8-methyl-1-oxo-2H-pyrrolo[1,2-a]pyrazin-6-yl)phenyl]ethanesulfonamide (CID 139341516) is N-[4-(2,4-difluorophenoxy)-3-(8-methyl-1-oxo-2H-pyrrolo[1,2-a]pyrazin-6-yl)phenyl]ethanesulfonamide.
What is the SMILES notation for N-[4-(2,4-difluorophenoxy)-3-(8-methyl-1-oxo-2H-pyrrolo[1,2-a]pyrazin-6-yl)phenyl]ethanesulfonamide?
The canonical SMILES for N-[4-(2,4-difluorophenoxy)-3-(8-methyl-1-oxo-2H-pyrrolo[1,2-a]pyrazin-6-yl)phenyl]ethanesulfonamide is CCS(=O)(=O)Nc1ccc(Oc2ccc(F)cc2F)c(-c2cc(C)c3c(=O)[nH]ccn23)c1.
What is the InChIKey of N-[4-(2,4-difluorophenoxy)-3-(8-methyl-1-oxo-2H-pyrrolo[1,2-a]pyrazin-6-yl)phenyl]ethanesulfonamide?
The InChIKey is XVUBVQJAASLZOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F2N3O4S/c1-3-32(29,30)26-15-5-7-19(31-20-6-4-14(23)11-17(20)24)16(12-15)18-10-13(2)21-22(28)25-8-9-27(18)21/h4-12,26H,3H2,1-2H3,(H,25,28).
What are the key properties of N-[4-(2,4-difluorophenoxy)-3-(8-methyl-1-oxo-2H-pyrrolo[1,2-a]pyrazin-6-yl)phenyl]ethanesulfonamide?
N-[4-(2,4-difluorophenoxy)-3-(8-methyl-1-oxo-2H-pyrrolo[1,2-a]pyrazin-6-yl)phenyl]ethanesulfonamide has a molecular weight of 459.47 g/mol, XLogP of 4.44, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2,4-difluorophenoxy)-3-(8-methyl-1-oxo-2H-pyrrolo[1,2-a]pyrazin-6-yl)phenyl]ethanesulfonamide is sourced from PubChem (CID 139341516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).