4-[3-[(4,4-difluorocyclohexyl)methoxymethyl]-1-ethylsulfonylpyrrolo[3,2-b]pyridin-5-yl]-3,5-dimethyl-1,2-oxazole

C22H27F2N3O4S — CID 118915163

IUPAC4-[3-[(4,4-difluorocyclohexyl)methoxymethyl]-1-ethylsulfonylpyrrolo[3,2-b]pyridin-5-yl]-3,5-dimethyl-1,2-oxazole
SMILESCCS(=O)(=O)n1cc(COCC2CCC(F)(F)CC2)c2nc(-c3c(C)noc3C)ccc21
InChIInChI=1S/C22H27F2N3O4S/c1-4-32(28,29)27-11-17(13-30-12-16-7-9-22(23,24)10-8-16)21-19(27)6-5-18(25-21)20-14(2)26-31-15(20)3/h5-6,11,16H,4,7-10,12-13H2,1-3H3
InChIKeyDWJIWXRQUPXNEV-UHFFFAOYSA-N
MW467.54 g/mol
LogP4.85
Rot. Bonds7

About 4-[3-[(4,4-difluorocyclohexyl)methoxymethyl]-1-ethylsulfonylpyrrolo[3,2-b]pyridin-5-yl]-3,5-dimethyl-1,2-oxazole

4-[3-[(4,4-difluorocyclohexyl)methoxymethyl]-1-ethylsulfonylpyrrolo[3,2-b]pyridin-5-yl]-3,5-dimethyl-1,2-oxazole (PubChem CID 118915163) has the molecular formula C22H27F2N3O4S and a molecular weight of 467.54 g/mol. Its IUPAC name is 4-[3-[(4,4-difluorocyclohexyl)methoxymethyl]-1-ethylsulfonylpyrrolo[3,2-b]pyridin-5-yl]-3,5-dimethyl-1,2-oxazole.

Molecular Properties

Compound Name4-[3-[(4,4-difluorocyclohexyl)methoxymethyl]-1-ethylsulfonylpyrrolo[3,2-b]pyridin-5-yl]-3,5-dimethyl-1,2-oxazole
PubChem CID118915163
Molecular FormulaC22H27F2N3O4S
Molecular Weight467.54 g/mol
Exact Mass467.17
IUPAC Name4-[3-[(4,4-difluorocyclohexyl)methoxymethyl]-1-ethylsulfonylpyrrolo[3,2-b]pyridin-5-yl]-3,5-dimethyl-1,2-oxazole
SMILESCCS(=O)(=O)n1cc(COCC2CCC(F)(F)CC2)c2nc(-c3c(C)noc3C)ccc21
InChIInChI=1S/C22H27F2N3O4S/c1-4-32(28,29)27-11-17(13-30-12-16-7-9-22(23,24)10-8-16)21-19(27)6-5-18(25-21)20-14(2)26-31-15(20)3/h5-6,11,16H,4,7-10,12-13H2,1-3H3
InChIKeyDWJIWXRQUPXNEV-UHFFFAOYSA-N
XLogP4.85
TPSA87.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.54
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(5S)-5-[1-[(4,4-difluorocyclohexyl)methyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-2-yl]pyrrolidin-2-one
CID 134457320
5-[1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)indol-3-yl]pyridin-2-amine
CID 135295005
5-[1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]pyrazin-2-amine
CID 118059459
4-[1-[(4,4-difluorocyclohexyl)methyl]-3-[4-(1-ethenylcyclopropyl)phenyl]indol-6-yl]-3,5-dimethyl-1,2-oxazole
CID 144710244
4-[1-[dideuterio-(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]benzoic acid
CID 118059485
5-[1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]-1-methylpyridin-2-one
CID 118059973
[3-(4,4-difluorocyclohexyl)-2-(3,5-dimethyl-1,2-oxazol-4-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methanol
CID 118937103
4-[3-[1-(difluoromethyl)pyrazol-4-yl]-1-[(1,4,4-trifluorocyclohexyl)methyl]pyrrolo[2,3-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole
CID 150619078
3-[1-[(3,3-difluorocyclopentyl)methylsulfonyl]azetidin-3-yl]-5-methyl-1,2-oxazole
CID 167894629
6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-nitropyridin-3-amine
CID 121441410
4-[3-iodo-1-[(1,4,4-trifluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole
CID 118060174
O-[[1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidin-4-yl]methyl]hydroxylamine
CID 39392885

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(4,4-difluorocyclohexyl)methoxymethyl]-1-ethylsulfonylpyrrolo[3,2-b]pyridin-5-yl]-3,5-dimethyl-1,2-oxazole?
The IUPAC name of 4-[3-[(4,4-difluorocyclohexyl)methoxymethyl]-1-ethylsulfonylpyrrolo[3,2-b]pyridin-5-yl]-3,5-dimethyl-1,2-oxazole (CID 118915163) is 4-[3-[(4,4-difluorocyclohexyl)methoxymethyl]-1-ethylsulfonylpyrrolo[3,2-b]pyridin-5-yl]-3,5-dimethyl-1,2-oxazole.
What is the SMILES notation for 4-[3-[(4,4-difluorocyclohexyl)methoxymethyl]-1-ethylsulfonylpyrrolo[3,2-b]pyridin-5-yl]-3,5-dimethyl-1,2-oxazole?
The canonical SMILES for 4-[3-[(4,4-difluorocyclohexyl)methoxymethyl]-1-ethylsulfonylpyrrolo[3,2-b]pyridin-5-yl]-3,5-dimethyl-1,2-oxazole is CCS(=O)(=O)n1cc(COCC2CCC(F)(F)CC2)c2nc(-c3c(C)noc3C)ccc21.
What is the InChIKey of 4-[3-[(4,4-difluorocyclohexyl)methoxymethyl]-1-ethylsulfonylpyrrolo[3,2-b]pyridin-5-yl]-3,5-dimethyl-1,2-oxazole?
The InChIKey is DWJIWXRQUPXNEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F2N3O4S/c1-4-32(28,29)27-11-17(13-30-12-16-7-9-22(23,24)10-8-16)21-19(27)6-5-18(25-21)20-14(2)26-31-15(20)3/h5-6,11,16H,4,7-10,12-13H2,1-3H3.
What are the key properties of 4-[3-[(4,4-difluorocyclohexyl)methoxymethyl]-1-ethylsulfonylpyrrolo[3,2-b]pyridin-5-yl]-3,5-dimethyl-1,2-oxazole?
4-[3-[(4,4-difluorocyclohexyl)methoxymethyl]-1-ethylsulfonylpyrrolo[3,2-b]pyridin-5-yl]-3,5-dimethyl-1,2-oxazole has a molecular weight of 467.54 g/mol, XLogP of 4.85, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(4,4-difluorocyclohexyl)methoxymethyl]-1-ethylsulfonylpyrrolo[3,2-b]pyridin-5-yl]-3,5-dimethyl-1,2-oxazole is sourced from PubChem (CID 118915163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).