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

C24H27FN2O4S — CID 171081997

IUPAC4-[2-(2-fluoro-3-propan-2-ylphenoxy)-5-methylsulfonylphenyl]-6-methyl-2,3,3a,7a-tetrahydro-1H-pyrrolo[2,3-c]pyridin-7-one
SMILESCC(C)c1cccc(Oc2ccc(S(C)(=O)=O)cc2C2=CN(C)C(=O)C3NCCC23)c1F
InChIInChI=1S/C24H27FN2O4S/c1-14(2)16-6-5-7-21(22(16)25)31-20-9-8-15(32(4,29)30)12-18(20)19-13-27(3)24(28)23-17(19)10-11-26-23/h5-9,12-14,17,23,26H,10-11H2,1-4H3
InChIKeyRHVDTWXVCLGBRT-UHFFFAOYSA-N
MW458.56 g/mol
LogP3.94
Rot. Bonds5

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

4-[2-(2-fluoro-3-propan-2-ylphenoxy)-5-methylsulfonylphenyl]-6-methyl-2,3,3a,7a-tetrahydro-1H-pyrrolo[2,3-c]pyridin-7-one (PubChem CID 171081997) has the molecular formula C24H27FN2O4S and a molecular weight of 458.56 g/mol. Its IUPAC name is 4-[2-(2-fluoro-3-propan-2-ylphenoxy)-5-methylsulfonylphenyl]-6-methyl-2,3,3a,7a-tetrahydro-1H-pyrrolo[2,3-c]pyridin-7-one.

Molecular Properties

Compound Name4-[2-(2-fluoro-3-propan-2-ylphenoxy)-5-methylsulfonylphenyl]-6-methyl-2,3,3a,7a-tetrahydro-1H-pyrrolo[2,3-c]pyridin-7-one
PubChem CID171081997
Molecular FormulaC24H27FN2O4S
Molecular Weight458.56 g/mol
Exact Mass458.17
IUPAC Name4-[2-(2-fluoro-3-propan-2-ylphenoxy)-5-methylsulfonylphenyl]-6-methyl-2,3,3a,7a-tetrahydro-1H-pyrrolo[2,3-c]pyridin-7-one
SMILESCC(C)c1cccc(Oc2ccc(S(C)(=O)=O)cc2C2=CN(C)C(=O)C3NCCC23)c1F
InChIInChI=1S/C24H27FN2O4S/c1-14(2)16-6-5-7-21(22(16)25)31-20-9-8-15(32(4,29)30)12-18(20)19-13-27(3)24(28)23-17(19)10-11-26-23/h5-9,12-14,17,23,26H,10-11H2,1-4H3
InChIKeyRHVDTWXVCLGBRT-UHFFFAOYSA-N
XLogP3.94
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.56
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[2-(2-fluoro-3-propan-2-ylphenoxy)-5-methylsulfonylphenyl]-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-[2-(2-fluoro-3-propan-2-ylphenoxy)-5-methylsulfonylphenyl]-6-methyl-2,3,3a,7a-tetrahydro-1H-pyrrolo[2,3-c]pyridin-7-one?
The IUPAC name of 4-[2-(2-fluoro-3-propan-2-ylphenoxy)-5-methylsulfonylphenyl]-6-methyl-2,3,3a,7a-tetrahydro-1H-pyrrolo[2,3-c]pyridin-7-one (CID 171081997) is 4-[2-(2-fluoro-3-propan-2-ylphenoxy)-5-methylsulfonylphenyl]-6-methyl-2,3,3a,7a-tetrahydro-1H-pyrrolo[2,3-c]pyridin-7-one.
What is the SMILES notation for 4-[2-(2-fluoro-3-propan-2-ylphenoxy)-5-methylsulfonylphenyl]-6-methyl-2,3,3a,7a-tetrahydro-1H-pyrrolo[2,3-c]pyridin-7-one?
The canonical SMILES for 4-[2-(2-fluoro-3-propan-2-ylphenoxy)-5-methylsulfonylphenyl]-6-methyl-2,3,3a,7a-tetrahydro-1H-pyrrolo[2,3-c]pyridin-7-one is CC(C)c1cccc(Oc2ccc(S(C)(=O)=O)cc2C2=CN(C)C(=O)C3NCCC23)c1F.
What is the InChIKey of 4-[2-(2-fluoro-3-propan-2-ylphenoxy)-5-methylsulfonylphenyl]-6-methyl-2,3,3a,7a-tetrahydro-1H-pyrrolo[2,3-c]pyridin-7-one?
The InChIKey is RHVDTWXVCLGBRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN2O4S/c1-14(2)16-6-5-7-21(22(16)25)31-20-9-8-15(32(4,29)30)12-18(20)19-13-27(3)24(28)23-17(19)10-11-26-23/h5-9,12-14,17,23,26H,10-11H2,1-4H3.
What are the key properties of 4-[2-(2-fluoro-3-propan-2-ylphenoxy)-5-methylsulfonylphenyl]-6-methyl-2,3,3a,7a-tetrahydro-1H-pyrrolo[2,3-c]pyridin-7-one?
4-[2-(2-fluoro-3-propan-2-ylphenoxy)-5-methylsulfonylphenyl]-6-methyl-2,3,3a,7a-tetrahydro-1H-pyrrolo[2,3-c]pyridin-7-one has a molecular weight of 458.56 g/mol, XLogP of 3.94, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-fluoro-3-propan-2-ylphenoxy)-5-methylsulfonylphenyl]-6-methyl-2,3,3a,7a-tetrahydro-1H-pyrrolo[2,3-c]pyridin-7-one is sourced from PubChem (CID 171081997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).