tert-butyl 3-[6-[2-chloro-4-(trifluoromethylsulfonyl)anilino]-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate

C24H28ClF3N4O5S — CID 58415143

IUPACtert-butyl 3-[6-[2-chloro-4-(trifluoromethylsulfonyl)anilino]-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCc1c(Nc2ccc(S(=O)(=O)C(F)(F)F)cc2Cl)ncnc1OC1CC2CCC(C1)N2C(=O)OC(C)(C)C
InChIInChI=1S/C24H28ClF3N4O5S/c1-13-20(31-19-8-7-17(11-18(19)25)38(34,35)24(26,27)28)29-12-30-21(13)36-16-9-14-5-6-15(10-16)32(14)22(33)37-23(2,3)4/h7-8,11-12,14-16H,5-6,9-10H2,1-4H3,(H,29,30,31)
InChIKeyNRNQUXCLEHTWQA-UHFFFAOYSA-N
MW577.03 g/mol
LogP5.78
Rot. Bonds5

About tert-butyl 3-[6-[2-chloro-4-(trifluoromethylsulfonyl)anilino]-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate

tert-butyl 3-[6-[2-chloro-4-(trifluoromethylsulfonyl)anilino]-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 58415143) has the molecular formula C24H28ClF3N4O5S and a molecular weight of 577.03 g/mol. Its IUPAC name is tert-butyl 3-[6-[2-chloro-4-(trifluoromethylsulfonyl)anilino]-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[6-[2-chloro-4-(trifluoromethylsulfonyl)anilino]-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID58415143
Molecular FormulaC24H28ClF3N4O5S
Molecular Weight577.03 g/mol
Exact Mass576.14
IUPAC Nametert-butyl 3-[6-[2-chloro-4-(trifluoromethylsulfonyl)anilino]-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCc1c(Nc2ccc(S(=O)(=O)C(F)(F)F)cc2Cl)ncnc1OC1CC2CCC(C1)N2C(=O)OC(C)(C)C
InChIInChI=1S/C24H28ClF3N4O5S/c1-13-20(31-19-8-7-17(11-18(19)25)38(34,35)24(26,27)28)29-12-30-21(13)36-16-9-14-5-6-15(10-16)32(14)22(33)37-23(2,3)4/h7-8,11-12,14-16H,5-6,9-10H2,1-4H3,(H,29,30,31)
InChIKeyNRNQUXCLEHTWQA-UHFFFAOYSA-N
XLogP5.78
TPSA110.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.03
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[6-[2-chloro-4-(trifluoromethylsulfonyl)anilino]-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl 3-[6-[2-chloro-4-(trifluoromethylsulfonyl)anilino]-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 58415143) is tert-butyl 3-[6-[2-chloro-4-(trifluoromethylsulfonyl)anilino]-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for tert-butyl 3-[6-[2-chloro-4-(trifluoromethylsulfonyl)anilino]-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl 3-[6-[2-chloro-4-(trifluoromethylsulfonyl)anilino]-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate is Cc1c(Nc2ccc(S(=O)(=O)C(F)(F)F)cc2Cl)ncnc1OC1CC2CCC(C1)N2C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-[6-[2-chloro-4-(trifluoromethylsulfonyl)anilino]-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is NRNQUXCLEHTWQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClF3N4O5S/c1-13-20(31-19-8-7-17(11-18(19)25)38(34,35)24(26,27)28)29-12-30-21(13)36-16-9-14-5-6-15(10-16)32(14)22(33)37-23(2,3)4/h7-8,11-12,14-16H,5-6,9-10H2,1-4H3,(H,29,30,31).
What are the key properties of tert-butyl 3-[6-[2-chloro-4-(trifluoromethylsulfonyl)anilino]-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl 3-[6-[2-chloro-4-(trifluoromethylsulfonyl)anilino]-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 577.03 g/mol, XLogP of 5.78, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[6-[2-chloro-4-(trifluoromethylsulfonyl)anilino]-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 58415143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).