N-[4-(2,4-difluorophenoxy)-3-(3-methyl-4-oxo-2,5,6,7-tetrahydropyrrolo[3,4-c]pyridin-1-yl)phenyl]methanesulfonamide

C21H19F2N3O4S — CID 86271751

IUPACN-[4-(2,4-difluorophenoxy)-3-(3-methyl-4-oxo-2,5,6,7-tetrahydropyrrolo[3,4-c]pyridin-1-yl)phenyl]methanesulfonamide
SMILESCc1[nH]c(-c2cc(NS(C)(=O)=O)ccc2Oc2ccc(F)cc2F)c2c1C(=O)NCC2
InChIInChI=1S/C21H19F2N3O4S/c1-11-19-14(7-8-24-21(19)27)20(25-11)15-10-13(26-31(2,28)29)4-6-17(15)30-18-5-3-12(22)9-16(18)23/h3-6,9-10,25-26H,7-8H2,1-2H3,(H,24,27)
InChIKeyMLNOGJLNUKUYDQ-UHFFFAOYSA-N
MW447.46 g/mol
LogP3.72
Rot. Bonds5

About N-[4-(2,4-difluorophenoxy)-3-(3-methyl-4-oxo-2,5,6,7-tetrahydropyrrolo[3,4-c]pyridin-1-yl)phenyl]methanesulfonamide

N-[4-(2,4-difluorophenoxy)-3-(3-methyl-4-oxo-2,5,6,7-tetrahydropyrrolo[3,4-c]pyridin-1-yl)phenyl]methanesulfonamide (PubChem CID 86271751) has the molecular formula C21H19F2N3O4S and a molecular weight of 447.46 g/mol. Its IUPAC name is N-[4-(2,4-difluorophenoxy)-3-(3-methyl-4-oxo-2,5,6,7-tetrahydropyrrolo[3,4-c]pyridin-1-yl)phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-(2,4-difluorophenoxy)-3-(3-methyl-4-oxo-2,5,6,7-tetrahydropyrrolo[3,4-c]pyridin-1-yl)phenyl]methanesulfonamide
PubChem CID86271751
Molecular FormulaC21H19F2N3O4S
Molecular Weight447.46 g/mol
Exact Mass447.11
IUPAC NameN-[4-(2,4-difluorophenoxy)-3-(3-methyl-4-oxo-2,5,6,7-tetrahydropyrrolo[3,4-c]pyridin-1-yl)phenyl]methanesulfonamide
SMILESCc1[nH]c(-c2cc(NS(C)(=O)=O)ccc2Oc2ccc(F)cc2F)c2c1C(=O)NCC2
InChIInChI=1S/C21H19F2N3O4S/c1-11-19-14(7-8-24-21(19)27)20(25-11)15-10-13(26-31(2,28)29)4-6-17(15)30-18-5-3-12(22)9-16(18)23/h3-6,9-10,25-26H,7-8H2,1-2H3,(H,24,27)
InChIKeyMLNOGJLNUKUYDQ-UHFFFAOYSA-N
XLogP3.72
TPSA100.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.46
LogP ≤ 53.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

Mivebresib
CID 71600087
N-[3-(6-Methyl-7-Oxo-6,7-Dihydro-1h-Pyrrolo[2,3-C]pyridin-4-Yl)-4-Phenoxyphenyl]methanesulfonamide
CID 71616300
N-[3-(3-Methyl-4-Oxo-4,5,6,7-Tetrahydro-2h-Isoindol-1-Yl)-4-Phenoxyphenyl]methanesulfonamide
CID 71760902
N-[3-(7-Methyl-1-Oxo-2,6-Dihydro-1h-Pyrrolo[3,4-D]pyridazin-5-Yl)-4-Phenoxyphenyl]ethanesulfonamide
CID 135567317
N-[3-(8-methyl-1-oxidanylidene-2H-pyrrolo[1,2-a]pyrazin-6-yl)-4-phenoxy-phenyl]methanesulfonamide
CID 139341527
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
N-[3-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-4-[2-(trifluoromethyl)phenoxy]phenyl]methanesulfonamide
CID 71615943
N-[4-(2,4-difluorophenoxy)-3-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenyl]methanesulfonamide
CID 71616658
N-[3-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-4-(2,4,6-trifluorophenoxy)phenyl]ethanesulfonamide
CID 71617458
US9776990, Example 46
CID 71812037
1-(5-amino-2-phenoxyphenyl)-3-methyl-2,5,6,7-tetrahydro-4H-isoindol-4-one
CID 71812048
1-[2-(2,4-Difluorophenoxy)-5-methylsulfonylphenyl]-3-methyl-2,5,6,7-tetrahydropyrrolo[3,4-c]pyridin-4-one
CID 77843982

Frequently Asked Questions

What is the IUPAC name of N-[4-(2,4-difluorophenoxy)-3-(3-methyl-4-oxo-2,5,6,7-tetrahydropyrrolo[3,4-c]pyridin-1-yl)phenyl]methanesulfonamide?
The IUPAC name of N-[4-(2,4-difluorophenoxy)-3-(3-methyl-4-oxo-2,5,6,7-tetrahydropyrrolo[3,4-c]pyridin-1-yl)phenyl]methanesulfonamide (CID 86271751) is N-[4-(2,4-difluorophenoxy)-3-(3-methyl-4-oxo-2,5,6,7-tetrahydropyrrolo[3,4-c]pyridin-1-yl)phenyl]methanesulfonamide.
What is the SMILES notation for N-[4-(2,4-difluorophenoxy)-3-(3-methyl-4-oxo-2,5,6,7-tetrahydropyrrolo[3,4-c]pyridin-1-yl)phenyl]methanesulfonamide?
The canonical SMILES for N-[4-(2,4-difluorophenoxy)-3-(3-methyl-4-oxo-2,5,6,7-tetrahydropyrrolo[3,4-c]pyridin-1-yl)phenyl]methanesulfonamide is Cc1[nH]c(-c2cc(NS(C)(=O)=O)ccc2Oc2ccc(F)cc2F)c2c1C(=O)NCC2.
What is the InChIKey of N-[4-(2,4-difluorophenoxy)-3-(3-methyl-4-oxo-2,5,6,7-tetrahydropyrrolo[3,4-c]pyridin-1-yl)phenyl]methanesulfonamide?
The InChIKey is MLNOGJLNUKUYDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F2N3O4S/c1-11-19-14(7-8-24-21(19)27)20(25-11)15-10-13(26-31(2,28)29)4-6-17(15)30-18-5-3-12(22)9-16(18)23/h3-6,9-10,25-26H,7-8H2,1-2H3,(H,24,27).
What are the key properties of N-[4-(2,4-difluorophenoxy)-3-(3-methyl-4-oxo-2,5,6,7-tetrahydropyrrolo[3,4-c]pyridin-1-yl)phenyl]methanesulfonamide?
N-[4-(2,4-difluorophenoxy)-3-(3-methyl-4-oxo-2,5,6,7-tetrahydropyrrolo[3,4-c]pyridin-1-yl)phenyl]methanesulfonamide has a molecular weight of 447.46 g/mol, XLogP of 3.72, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2,4-difluorophenoxy)-3-(3-methyl-4-oxo-2,5,6,7-tetrahydropyrrolo[3,4-c]pyridin-1-yl)phenyl]methanesulfonamide is sourced from PubChem (CID 86271751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).