4-[5-(ethylsulfonylmethyl)-2-(2-fluoro-3-propan-2-ylphenoxy)phenyl]-6-methyl-2,3,3a,7a-tetrahydro-1H-pyrrolo[2,3-c]pyridin-7-one

C26H31FN2O4S — CID 171082133

IUPAC4-[5-(ethylsulfonylmethyl)-2-(2-fluoro-3-propan-2-ylphenoxy)phenyl]-6-methyl-2,3,3a,7a-tetrahydro-1H-pyrrolo[2,3-c]pyridin-7-one
SMILESCCS(=O)(=O)Cc1ccc(Oc2cccc(C(C)C)c2F)c(C2=CN(C)C(=O)C3NCCC23)c1
InChIInChI=1S/C26H31FN2O4S/c1-5-34(31,32)15-17-9-10-22(33-23-8-6-7-18(16(2)3)24(23)27)20(13-17)21-14-29(4)26(30)25-19(21)11-12-28-25/h6-10,13-14,16,19,25,28H,5,11-12,15H2,1-4H3
InChIKeyQDJLBAGIMBRVIQ-UHFFFAOYSA-N
MW486.61 g/mol
LogP4.47
Rot. Bonds7

About 4-[5-(ethylsulfonylmethyl)-2-(2-fluoro-3-propan-2-ylphenoxy)phenyl]-6-methyl-2,3,3a,7a-tetrahydro-1H-pyrrolo[2,3-c]pyridin-7-one

4-[5-(ethylsulfonylmethyl)-2-(2-fluoro-3-propan-2-ylphenoxy)phenyl]-6-methyl-2,3,3a,7a-tetrahydro-1H-pyrrolo[2,3-c]pyridin-7-one (PubChem CID 171082133) has the molecular formula C26H31FN2O4S and a molecular weight of 486.61 g/mol. Its IUPAC name is 4-[5-(ethylsulfonylmethyl)-2-(2-fluoro-3-propan-2-ylphenoxy)phenyl]-6-methyl-2,3,3a,7a-tetrahydro-1H-pyrrolo[2,3-c]pyridin-7-one.

Molecular Properties

Compound Name4-[5-(ethylsulfonylmethyl)-2-(2-fluoro-3-propan-2-ylphenoxy)phenyl]-6-methyl-2,3,3a,7a-tetrahydro-1H-pyrrolo[2,3-c]pyridin-7-one
PubChem CID171082133
Molecular FormulaC26H31FN2O4S
Molecular Weight486.61 g/mol
Exact Mass486.20
IUPAC Name4-[5-(ethylsulfonylmethyl)-2-(2-fluoro-3-propan-2-ylphenoxy)phenyl]-6-methyl-2,3,3a,7a-tetrahydro-1H-pyrrolo[2,3-c]pyridin-7-one
SMILESCCS(=O)(=O)Cc1ccc(Oc2cccc(C(C)C)c2F)c(C2=CN(C)C(=O)C3NCCC23)c1
InChIInChI=1S/C26H31FN2O4S/c1-5-34(31,32)15-17-9-10-22(33-23-8-6-7-18(16(2)3)24(23)27)20(13-17)21-14-29(4)26(30)25-19(21)11-12-28-25/h6-10,13-14,16,19,25,28H,5,11-12,15H2,1-4H3
InChIKeyQDJLBAGIMBRVIQ-UHFFFAOYSA-N
XLogP4.47
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.61
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[5-(ethylsulfonylmethyl)-2-(2-fluoro-3-propan-2-ylphenoxy)phenyl]-6-methyl-2,3,3a,7a-tetrahydro-1H-pyrrolo[2,3-c]pyridin-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(ethylsulfonylmethyl)-2-(2-fluoro-3-propan-2-ylphenoxy)phenyl]-6-methyl-2,3,3a,7a-tetrahydro-1H-pyrrolo[2,3-c]pyridin-7-one?
The IUPAC name of 4-[5-(ethylsulfonylmethyl)-2-(2-fluoro-3-propan-2-ylphenoxy)phenyl]-6-methyl-2,3,3a,7a-tetrahydro-1H-pyrrolo[2,3-c]pyridin-7-one (CID 171082133) is 4-[5-(ethylsulfonylmethyl)-2-(2-fluoro-3-propan-2-ylphenoxy)phenyl]-6-methyl-2,3,3a,7a-tetrahydro-1H-pyrrolo[2,3-c]pyridin-7-one.
What is the SMILES notation for 4-[5-(ethylsulfonylmethyl)-2-(2-fluoro-3-propan-2-ylphenoxy)phenyl]-6-methyl-2,3,3a,7a-tetrahydro-1H-pyrrolo[2,3-c]pyridin-7-one?
The canonical SMILES for 4-[5-(ethylsulfonylmethyl)-2-(2-fluoro-3-propan-2-ylphenoxy)phenyl]-6-methyl-2,3,3a,7a-tetrahydro-1H-pyrrolo[2,3-c]pyridin-7-one is CCS(=O)(=O)Cc1ccc(Oc2cccc(C(C)C)c2F)c(C2=CN(C)C(=O)C3NCCC23)c1.
What is the InChIKey of 4-[5-(ethylsulfonylmethyl)-2-(2-fluoro-3-propan-2-ylphenoxy)phenyl]-6-methyl-2,3,3a,7a-tetrahydro-1H-pyrrolo[2,3-c]pyridin-7-one?
The InChIKey is QDJLBAGIMBRVIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31FN2O4S/c1-5-34(31,32)15-17-9-10-22(33-23-8-6-7-18(16(2)3)24(23)27)20(13-17)21-14-29(4)26(30)25-19(21)11-12-28-25/h6-10,13-14,16,19,25,28H,5,11-12,15H2,1-4H3.
What are the key properties of 4-[5-(ethylsulfonylmethyl)-2-(2-fluoro-3-propan-2-ylphenoxy)phenyl]-6-methyl-2,3,3a,7a-tetrahydro-1H-pyrrolo[2,3-c]pyridin-7-one?
4-[5-(ethylsulfonylmethyl)-2-(2-fluoro-3-propan-2-ylphenoxy)phenyl]-6-methyl-2,3,3a,7a-tetrahydro-1H-pyrrolo[2,3-c]pyridin-7-one has a molecular weight of 486.61 g/mol, XLogP of 4.47, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(ethylsulfonylmethyl)-2-(2-fluoro-3-propan-2-ylphenoxy)phenyl]-6-methyl-2,3,3a,7a-tetrahydro-1H-pyrrolo[2,3-c]pyridin-7-one is sourced from PubChem (CID 171082133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).