ethyl 4-[4-(2-cyclobutylsulfanyl-3-pyridinyl)-2,6-difluorophenoxy]pentanoate

C22H25F2NO3S — CID 175054020

IUPACethyl 4-[4-(2-cyclobutylsulfanyl-3-pyridinyl)-2,6-difluorophenoxy]pentanoate
SMILESCCOC(=O)CCC(C)Oc1c(F)cc(-c2cccnc2SC2CCC2)cc1F
InChIInChI=1S/C22H25F2NO3S/c1-3-27-20(26)10-9-14(2)28-21-18(23)12-15(13-19(21)24)17-8-5-11-25-22(17)29-16-6-4-7-16/h5,8,11-14,16H,3-4,6-7,9-10H2,1-2H3
InChIKeyNPBZOMLFADUODP-UHFFFAOYSA-N
MW421.51 g/mol
LogP5.78
Rot. Bonds9

About ethyl 4-[4-(2-cyclobutylsulfanyl-3-pyridinyl)-2,6-difluorophenoxy]pentanoate

ethyl 4-[4-(2-cyclobutylsulfanyl-3-pyridinyl)-2,6-difluorophenoxy]pentanoate (PubChem CID 175054020) has the molecular formula C22H25F2NO3S and a molecular weight of 421.51 g/mol. Its IUPAC name is ethyl 4-[4-(2-cyclobutylsulfanyl-3-pyridinyl)-2,6-difluorophenoxy]pentanoate.

Molecular Properties

Compound Nameethyl 4-[4-(2-cyclobutylsulfanyl-3-pyridinyl)-2,6-difluorophenoxy]pentanoate
PubChem CID175054020
Molecular FormulaC22H25F2NO3S
Molecular Weight421.51 g/mol
Exact Mass421.15
IUPAC Nameethyl 4-[4-(2-cyclobutylsulfanyl-3-pyridinyl)-2,6-difluorophenoxy]pentanoate
SMILESCCOC(=O)CCC(C)Oc1c(F)cc(-c2cccnc2SC2CCC2)cc1F
InChIInChI=1S/C22H25F2NO3S/c1-3-27-20(26)10-9-14(2)28-21-18(23)12-15(13-19(21)24)17-8-5-11-25-22(17)29-16-6-4-7-16/h5,8,11-14,16H,3-4,6-7,9-10H2,1-2H3
InChIKeyNPBZOMLFADUODP-UHFFFAOYSA-N
XLogP5.78
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.51
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 4-[4-(2-cyclobutylsulfanyl-3-pyridinyl)-2,6-difluorophenoxy]pentanoate with MolForge

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Related Compounds

4-[4-(2-cyclobutylsulfanyl-3-pyridinyl)-2,6-difluorophenyl]sulfanylbutanoic acid
CID 87055558
2-[1-[4-(2-cyclopentylsulfanyl-3-pyridinyl)-2,6-difluorophenyl]azetidin-3-yl]acetic acid
CID 121447233
2-[1-[4-(2-cyclobutylsulfanyl-3-pyridinyl)-2,6-difluorophenyl]piperidin-4-yl]acetic acid
CID 121447374
4-[[4-(2-cyclopentylsulfanyl-3-pyridinyl)-2,6-difluorophenyl]methylamino]butanoic acid
CID 151112410
4-[[4-(2-cyclobutylsulfanyl-3-pyridinyl)-2-fluorophenyl]methylamino]butanoic acid
CID 151592596
5-[4-(2-cyclopentyloxy-3-pyridinyl)-2,6-difluorophenyl]hexanoic acid
CID 121447306
5-[2,6-difluoro-4-(2-propylsulfanyl-3-pyridinyl)phenyl]sulfanylpentan-2-one
CID 148984522
4-[4-[2-(cyclobutylmethoxy)-3-pyridinyl]-2,6-difluorophenoxy]butanoic acid
CID 86346184
ethyl 3-[(5-fluoroquinolin-8-yl)methyl-methylamino]propanoate
CID 62013386
2-cyclopentylsulfanyl-N'-[2-(4-ethoxyphenoxy)propanoyl]pyridine-3-carbohydrazide
CID 55883220
ethyl (4S)-4-[[2-(2-fluorophenyl)-1,3-thiazole-5-carbonyl]amino]pentanoate
CID 97079223
ethyl (3R)-1-(2-methylsulfanylpyridine-3-carbonyl)piperidine-3-carboxylate
CID 81338802

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-(2-cyclobutylsulfanyl-3-pyridinyl)-2,6-difluorophenoxy]pentanoate?
The IUPAC name of ethyl 4-[4-(2-cyclobutylsulfanyl-3-pyridinyl)-2,6-difluorophenoxy]pentanoate (CID 175054020) is ethyl 4-[4-(2-cyclobutylsulfanyl-3-pyridinyl)-2,6-difluorophenoxy]pentanoate.
What is the SMILES notation for ethyl 4-[4-(2-cyclobutylsulfanyl-3-pyridinyl)-2,6-difluorophenoxy]pentanoate?
The canonical SMILES for ethyl 4-[4-(2-cyclobutylsulfanyl-3-pyridinyl)-2,6-difluorophenoxy]pentanoate is CCOC(=O)CCC(C)Oc1c(F)cc(-c2cccnc2SC2CCC2)cc1F.
What is the InChIKey of ethyl 4-[4-(2-cyclobutylsulfanyl-3-pyridinyl)-2,6-difluorophenoxy]pentanoate?
The InChIKey is NPBZOMLFADUODP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F2NO3S/c1-3-27-20(26)10-9-14(2)28-21-18(23)12-15(13-19(21)24)17-8-5-11-25-22(17)29-16-6-4-7-16/h5,8,11-14,16H,3-4,6-7,9-10H2,1-2H3.
What are the key properties of ethyl 4-[4-(2-cyclobutylsulfanyl-3-pyridinyl)-2,6-difluorophenoxy]pentanoate?
ethyl 4-[4-(2-cyclobutylsulfanyl-3-pyridinyl)-2,6-difluorophenoxy]pentanoate has a molecular weight of 421.51 g/mol, XLogP of 5.78, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-(2-cyclobutylsulfanyl-3-pyridinyl)-2,6-difluorophenoxy]pentanoate is sourced from PubChem (CID 175054020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).