4-[2-(2,4-difluorophenoxy)-5-methylsulfonylphenyl]-6-methyl-2-[[4-(oxan-4-yl)piperazin-1-yl]methyl]-1H-pyrrolo[2,3-c]pyridin-7-one

C31H34F2N4O5S — CID 86581537

IUPAC4-[2-(2,4-difluorophenoxy)-5-methylsulfonylphenyl]-6-methyl-2-[[4-(oxan-4-yl)piperazin-1-yl]methyl]-1H-pyrrolo[2,3-c]pyridin-7-one
SMILESCn1cc(-c2cc(S(C)(=O)=O)ccc2Oc2ccc(F)cc2F)c2cc(CN3CCN(C4CCOCC4)CC3)[nH]c2c1=O
InChIInChI=1S/C31H34F2N4O5S/c1-35-19-26(24-17-23(43(2,39)40)4-6-28(24)42-29-5-3-20(32)15-27(29)33)25-16-21(34-30(25)31(35)38)18-36-9-11-37(12-10-36)22-7-13-41-14-8-22/h3-6,15-17,19,22,34H,7-14,18H2,1-2H3
InChIKeyXVDGEDIPXWSYHY-UHFFFAOYSA-N
MW612.70 g/mol
LogP4.30
Rot. Bonds7

About 4-[2-(2,4-difluorophenoxy)-5-methylsulfonylphenyl]-6-methyl-2-[[4-(oxan-4-yl)piperazin-1-yl]methyl]-1H-pyrrolo[2,3-c]pyridin-7-one

4-[2-(2,4-difluorophenoxy)-5-methylsulfonylphenyl]-6-methyl-2-[[4-(oxan-4-yl)piperazin-1-yl]methyl]-1H-pyrrolo[2,3-c]pyridin-7-one (PubChem CID 86581537) has the molecular formula C31H34F2N4O5S and a molecular weight of 612.70 g/mol. Its IUPAC name is 4-[2-(2,4-difluorophenoxy)-5-methylsulfonylphenyl]-6-methyl-2-[[4-(oxan-4-yl)piperazin-1-yl]methyl]-1H-pyrrolo[2,3-c]pyridin-7-one.

Molecular Properties

Compound Name4-[2-(2,4-difluorophenoxy)-5-methylsulfonylphenyl]-6-methyl-2-[[4-(oxan-4-yl)piperazin-1-yl]methyl]-1H-pyrrolo[2,3-c]pyridin-7-one
PubChem CID86581537
Molecular FormulaC31H34F2N4O5S
Molecular Weight612.70 g/mol
Exact Mass612.22
IUPAC Name4-[2-(2,4-difluorophenoxy)-5-methylsulfonylphenyl]-6-methyl-2-[[4-(oxan-4-yl)piperazin-1-yl]methyl]-1H-pyrrolo[2,3-c]pyridin-7-one
SMILESCn1cc(-c2cc(S(C)(=O)=O)ccc2Oc2ccc(F)cc2F)c2cc(CN3CCN(C4CCOCC4)CC3)[nH]c2c1=O
InChIInChI=1S/C31H34F2N4O5S/c1-35-19-26(24-17-23(43(2,39)40)4-6-28(24)42-29-5-3-20(32)15-27(29)33)25-16-21(34-30(25)31(35)38)18-36-9-11-37(12-10-36)22-7-13-41-14-8-22/h3-6,15-17,19,22,34H,7-14,18H2,1-2H3
InChIKeyXVDGEDIPXWSYHY-UHFFFAOYSA-N
XLogP4.30
TPSA96.87 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500612.70
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 4-[2-(2,4-difluorophenoxy)-5-methylsulfonylphenyl]-6-methyl-2-[[4-(oxan-4-yl)piperazin-1-yl]methyl]-1H-pyrrolo[2,3-c]pyridin-7-one with MolForge

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Related Compounds

4-[2-(4-fluorophenoxy)-5-methylsulfonylphenyl]-6-methyl-2-[(4-morpholin-4-ylpiperidin-1-yl)methyl]-1H-pyrrolo[2,3-c]pyridin-7-one
CID 87055634
4-[2-(2,4-difluorophenoxy)-5-methylsulfonylphenyl]-6-methyl-2-[(4-pyridin-2-yl-1,4-diazepan-1-yl)methyl]-1H-pyrrolo[2,3-c]pyridin-7-one
CID 86581684
N-[4-(2,4-difluorophenoxy)-3-[5-methyl-2-(morpholin-4-ylmethyl)-4-oxo-1H-pyrrolo[3,2-c]pyridin-7-yl]phenyl]ethanesulfonamide
CID 134512602
4-[2-(2,4-difluorophenoxy)-5-(oxetan-3-ylsulfonimidoyl)phenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one
CID 135226946
4-[2-(2,4-difluorophenoxy)-5-(propan-2-ylsulfonimidoyl)phenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one
CID 135226794
7-[2-(2,4-difluorophenoxy)-5-(ethylsulfanylamino)phenyl]-5-methyl-2-[(4-methyl-1,4-diazepan-1-yl)methyl]-1H-pyrrolo[3,2-c]pyridin-4-one
CID 134512360
3-[2-(2,4-difluorophenoxy)-5-(morpholin-4-ylsulfonylmethyl)phenyl]-1-methyl-6H-pyrrolo[2,3-c]pyridin-7-one
CID 86288169
4-[5-amino-2-(2,4-difluorophenoxy)-4-(methylamino)phenyl]-6-methyl-2-(4-methylphenyl)sulfonyl-1H-pyrrolo[2,3-c]pyridin-7-one
CID 118110301
4-[2-(4-chloro-2-fluorophenoxy)-5-(ethylsulfonimidoyl)phenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one
CID 135227198
5-(2,4-difluorophenoxy)-3-methyl-6-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-1H-benzimidazol-2-one
CID 118093648
8-[2-(2,4-difluorophenoxy)-5-[ethyl(dihydroxy)-λ4-sulfanyl]phenyl]-6-methylpyrido[4,3-d]pyrimidin-5-one
CID 123982512
3-fluoro-N-[3-[2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-4-methylsulfonylphenoxy]phenyl]benzenesulfonamide
CID 86582917

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2,4-difluorophenoxy)-5-methylsulfonylphenyl]-6-methyl-2-[[4-(oxan-4-yl)piperazin-1-yl]methyl]-1H-pyrrolo[2,3-c]pyridin-7-one?
The IUPAC name of 4-[2-(2,4-difluorophenoxy)-5-methylsulfonylphenyl]-6-methyl-2-[[4-(oxan-4-yl)piperazin-1-yl]methyl]-1H-pyrrolo[2,3-c]pyridin-7-one (CID 86581537) is 4-[2-(2,4-difluorophenoxy)-5-methylsulfonylphenyl]-6-methyl-2-[[4-(oxan-4-yl)piperazin-1-yl]methyl]-1H-pyrrolo[2,3-c]pyridin-7-one.
What is the SMILES notation for 4-[2-(2,4-difluorophenoxy)-5-methylsulfonylphenyl]-6-methyl-2-[[4-(oxan-4-yl)piperazin-1-yl]methyl]-1H-pyrrolo[2,3-c]pyridin-7-one?
The canonical SMILES for 4-[2-(2,4-difluorophenoxy)-5-methylsulfonylphenyl]-6-methyl-2-[[4-(oxan-4-yl)piperazin-1-yl]methyl]-1H-pyrrolo[2,3-c]pyridin-7-one is Cn1cc(-c2cc(S(C)(=O)=O)ccc2Oc2ccc(F)cc2F)c2cc(CN3CCN(C4CCOCC4)CC3)[nH]c2c1=O.
What is the InChIKey of 4-[2-(2,4-difluorophenoxy)-5-methylsulfonylphenyl]-6-methyl-2-[[4-(oxan-4-yl)piperazin-1-yl]methyl]-1H-pyrrolo[2,3-c]pyridin-7-one?
The InChIKey is XVDGEDIPXWSYHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34F2N4O5S/c1-35-19-26(24-17-23(43(2,39)40)4-6-28(24)42-29-5-3-20(32)15-27(29)33)25-16-21(34-30(25)31(35)38)18-36-9-11-37(12-10-36)22-7-13-41-14-8-22/h3-6,15-17,19,22,34H,7-14,18H2,1-2H3.
What are the key properties of 4-[2-(2,4-difluorophenoxy)-5-methylsulfonylphenyl]-6-methyl-2-[[4-(oxan-4-yl)piperazin-1-yl]methyl]-1H-pyrrolo[2,3-c]pyridin-7-one?
4-[2-(2,4-difluorophenoxy)-5-methylsulfonylphenyl]-6-methyl-2-[[4-(oxan-4-yl)piperazin-1-yl]methyl]-1H-pyrrolo[2,3-c]pyridin-7-one has a molecular weight of 612.70 g/mol, XLogP of 4.30, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2,4-difluorophenoxy)-5-methylsulfonylphenyl]-6-methyl-2-[[4-(oxan-4-yl)piperazin-1-yl]methyl]-1H-pyrrolo[2,3-c]pyridin-7-one is sourced from PubChem (CID 86581537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).