cyclobutyl 7-[6-[2-chloro-4-(trifluoromethylsulfonyl)anilino]-5-methylpyrimidin-4-yl]oxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate

C24H26ClF3N4O6S — CID 58415105

IUPACcyclobutyl 7-[6-[2-chloro-4-(trifluoromethylsulfonyl)anilino]-5-methylpyrimidin-4-yl]oxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCc1c(Nc2ccc(S(=O)(=O)C(F)(F)F)cc2Cl)ncnc1OC1CC2COCC(C1)N2C(=O)OC1CCC1
InChIInChI=1S/C24H26ClF3N4O6S/c1-13-21(31-20-6-5-18(9-19(20)25)39(34,35)24(26,27)28)29-12-30-22(13)37-17-7-14-10-36-11-15(8-17)32(14)23(33)38-16-3-2-4-16/h5-6,9,12,14-17H,2-4,7-8,10-11H2,1H3,(H,29,30,31)
InChIKeyVRUQLAODYTYYBN-UHFFFAOYSA-N
MW591.01 g/mol
LogP4.78
Rot. Bonds6

About cyclobutyl 7-[6-[2-chloro-4-(trifluoromethylsulfonyl)anilino]-5-methylpyrimidin-4-yl]oxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate

cyclobutyl 7-[6-[2-chloro-4-(trifluoromethylsulfonyl)anilino]-5-methylpyrimidin-4-yl]oxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate (PubChem CID 58415105) has the molecular formula C24H26ClF3N4O6S and a molecular weight of 591.01 g/mol. Its IUPAC name is cyclobutyl 7-[6-[2-chloro-4-(trifluoromethylsulfonyl)anilino]-5-methylpyrimidin-4-yl]oxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate.

Molecular Properties

Compound Namecyclobutyl 7-[6-[2-chloro-4-(trifluoromethylsulfonyl)anilino]-5-methylpyrimidin-4-yl]oxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
PubChem CID58415105
Molecular FormulaC24H26ClF3N4O6S
Molecular Weight591.01 g/mol
Exact Mass590.12
IUPAC Namecyclobutyl 7-[6-[2-chloro-4-(trifluoromethylsulfonyl)anilino]-5-methylpyrimidin-4-yl]oxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCc1c(Nc2ccc(S(=O)(=O)C(F)(F)F)cc2Cl)ncnc1OC1CC2COCC(C1)N2C(=O)OC1CCC1
InChIInChI=1S/C24H26ClF3N4O6S/c1-13-21(31-20-6-5-18(9-19(20)25)39(34,35)24(26,27)28)29-12-30-22(13)37-17-7-14-10-36-11-15(8-17)32(14)23(33)38-16-3-2-4-16/h5-6,9,12,14-17H,2-4,7-8,10-11H2,1H3,(H,29,30,31)
InChIKeyVRUQLAODYTYYBN-UHFFFAOYSA-N
XLogP4.78
TPSA119.95 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.01
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze cyclobutyl 7-[6-[2-chloro-4-(trifluoromethylsulfonyl)anilino]-5-methylpyrimidin-4-yl]oxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate with MolForge

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Related Compounds

tert-butyl 3-[6-[2-chloro-4-(trifluoromethylsulfonyl)anilino]-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 58415143
cyclobutyl 7-[6-(2-chloro-4-isocyanoanilino)-5-methylpyrimidin-4-yl]oxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 58415073
tert-butyl 7-[6-(2-chloro-4-methylsulfonylanilino)-5-methylpyrimidin-4-yl]oxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 122194338
cyclobutyl 3-[6-(4-cyclopropylsulfonyl-2-fluoroanilino)-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 58415022
cyclobutyl 7-[6-(2-fluoro-4-methylanilino)-5-methoxypyrimidin-4-yl]oxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 58414548
tert-butyl 3-[6-(2-fluoro-4-methylsulfonylanilino)-5-methylpyrimidin-4-yl]oxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 58414520
3-chloro-4-[[6-[[(1R,5R)-9-(2,2-dimethylpropyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]oxy]-5-methylpyrimidin-4-yl]amino]benzonitrile
CID 160704051
tert-butyl 3-[6-(4-cyclopropylsulfonyl-2-methylanilino)-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 58415130
1,3-difluoropropan-2-yl 7-[6-(2-fluoro-4-methylanilino)-5-methylpyrimidin-4-yl]oxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 58414867
N-(2-fluoro-4-methylsulfonylphenyl)-5-methyl-6-[[(1R,5S)-9-(3,3,3-trifluoro-2-methylpropyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]oxy]pyrimidin-4-amine
CID 157364433
3-chloro-4-[[6-[[(1S,5S)-8-cyclopropylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]-5-methylpyrimidin-4-yl]amino]benzonitrile
CID 54587590
(2,2-difluorocyclopropyl)methyl 7-[6-(2-fluoro-4-methylanilino)-5-methylpyrimidin-4-yl]oxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 58414612

Frequently Asked Questions

What is the IUPAC name of cyclobutyl 7-[6-[2-chloro-4-(trifluoromethylsulfonyl)anilino]-5-methylpyrimidin-4-yl]oxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The IUPAC name of cyclobutyl 7-[6-[2-chloro-4-(trifluoromethylsulfonyl)anilino]-5-methylpyrimidin-4-yl]oxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate (CID 58415105) is cyclobutyl 7-[6-[2-chloro-4-(trifluoromethylsulfonyl)anilino]-5-methylpyrimidin-4-yl]oxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate.
What is the SMILES notation for cyclobutyl 7-[6-[2-chloro-4-(trifluoromethylsulfonyl)anilino]-5-methylpyrimidin-4-yl]oxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The canonical SMILES for cyclobutyl 7-[6-[2-chloro-4-(trifluoromethylsulfonyl)anilino]-5-methylpyrimidin-4-yl]oxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate is Cc1c(Nc2ccc(S(=O)(=O)C(F)(F)F)cc2Cl)ncnc1OC1CC2COCC(C1)N2C(=O)OC1CCC1.
What is the InChIKey of cyclobutyl 7-[6-[2-chloro-4-(trifluoromethylsulfonyl)anilino]-5-methylpyrimidin-4-yl]oxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The InChIKey is VRUQLAODYTYYBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClF3N4O6S/c1-13-21(31-20-6-5-18(9-19(20)25)39(34,35)24(26,27)28)29-12-30-22(13)37-17-7-14-10-36-11-15(8-17)32(14)23(33)38-16-3-2-4-16/h5-6,9,12,14-17H,2-4,7-8,10-11H2,1H3,(H,29,30,31).
What are the key properties of cyclobutyl 7-[6-[2-chloro-4-(trifluoromethylsulfonyl)anilino]-5-methylpyrimidin-4-yl]oxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
cyclobutyl 7-[6-[2-chloro-4-(trifluoromethylsulfonyl)anilino]-5-methylpyrimidin-4-yl]oxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate has a molecular weight of 591.01 g/mol, XLogP of 4.78, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for cyclobutyl 7-[6-[2-chloro-4-(trifluoromethylsulfonyl)anilino]-5-methylpyrimidin-4-yl]oxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate is sourced from PubChem (CID 58415105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).