4-[5-(cyclobutylsulfonimidoyl)-2-(4,4-difluorocyclohexyl)oxyphenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one

C24H27F2N3O3S — CID 135227134

IUPAC4-[5-(cyclobutylsulfonimidoyl)-2-(4,4-difluorocyclohexyl)oxyphenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one
SMILES[H]N=S(=O)(c1ccc(OC2CCC(F)(F)CC2)c(-c2cn(C)c(=O)c3[nH]ccc23)c1)C1CCC1
InChIInChI=1S/C24H27F2N3O3S/c1-29-14-20(18-9-12-28-22(18)23(29)30)19-13-17(33(27,31)16-3-2-4-16)5-6-21(19)32-15-7-10-24(25,26)11-8-15/h5-6,9,12-16,27-28H,2-4,7-8,10-11H2,1H3
InChIKeyHRLWAZZJEOROMY-UHFFFAOYSA-N
MW475.56 g/mol
LogP5.45
Rot. Bonds5

About 4-[5-(cyclobutylsulfonimidoyl)-2-(4,4-difluorocyclohexyl)oxyphenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one

4-[5-(cyclobutylsulfonimidoyl)-2-(4,4-difluorocyclohexyl)oxyphenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one (PubChem CID 135227134) has the molecular formula C24H27F2N3O3S and a molecular weight of 475.56 g/mol. Its IUPAC name is 4-[5-(cyclobutylsulfonimidoyl)-2-(4,4-difluorocyclohexyl)oxyphenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one.

Molecular Properties

Compound Name4-[5-(cyclobutylsulfonimidoyl)-2-(4,4-difluorocyclohexyl)oxyphenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one
PubChem CID135227134
Molecular FormulaC24H27F2N3O3S
Molecular Weight475.56 g/mol
Exact Mass475.17
IUPAC Name4-[5-(cyclobutylsulfonimidoyl)-2-(4,4-difluorocyclohexyl)oxyphenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one
SMILES[H]N=S(=O)(c1ccc(OC2CCC(F)(F)CC2)c(-c2cn(C)c(=O)c3[nH]ccc23)c1)C1CCC1
InChIInChI=1S/C24H27F2N3O3S/c1-29-14-20(18-9-12-28-22(18)23(29)30)19-13-17(33(27,31)16-3-2-4-16)5-6-21(19)32-15-7-10-24(25,26)11-8-15/h5-6,9,12-16,27-28H,2-4,7-8,10-11H2,1H3
InChIKeyHRLWAZZJEOROMY-UHFFFAOYSA-N
XLogP5.45
TPSA87.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.56
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(cyclobutylsulfonimidoyl)-2-(4,4-difluorocyclohexyl)oxyphenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one?
The IUPAC name of 4-[5-(cyclobutylsulfonimidoyl)-2-(4,4-difluorocyclohexyl)oxyphenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one (CID 135227134) is 4-[5-(cyclobutylsulfonimidoyl)-2-(4,4-difluorocyclohexyl)oxyphenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one.
What is the SMILES notation for 4-[5-(cyclobutylsulfonimidoyl)-2-(4,4-difluorocyclohexyl)oxyphenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one?
The canonical SMILES for 4-[5-(cyclobutylsulfonimidoyl)-2-(4,4-difluorocyclohexyl)oxyphenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one is [H]N=S(=O)(c1ccc(OC2CCC(F)(F)CC2)c(-c2cn(C)c(=O)c3[nH]ccc23)c1)C1CCC1.
What is the InChIKey of 4-[5-(cyclobutylsulfonimidoyl)-2-(4,4-difluorocyclohexyl)oxyphenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one?
The InChIKey is HRLWAZZJEOROMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F2N3O3S/c1-29-14-20(18-9-12-28-22(18)23(29)30)19-13-17(33(27,31)16-3-2-4-16)5-6-21(19)32-15-7-10-24(25,26)11-8-15/h5-6,9,12-16,27-28H,2-4,7-8,10-11H2,1H3.
What are the key properties of 4-[5-(cyclobutylsulfonimidoyl)-2-(4,4-difluorocyclohexyl)oxyphenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one?
4-[5-(cyclobutylsulfonimidoyl)-2-(4,4-difluorocyclohexyl)oxyphenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one has a molecular weight of 475.56 g/mol, XLogP of 5.45, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(cyclobutylsulfonimidoyl)-2-(4,4-difluorocyclohexyl)oxyphenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one is sourced from PubChem (CID 135227134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).