tert-butyl N-[4-[[5-[3-[[4-(trifluoromethyl)-1,2-thiazol-3-yl]oxymethyl]cyclobutyl]pyrimidin-2-yl]amino]phenyl]sulfonylcarbamate

C24H26F3N5O5S2 — CID 171087158

IUPACtert-butyl N-[4-[[5-[3-[[4-(trifluoromethyl)-1,2-thiazol-3-yl]oxymethyl]cyclobutyl]pyrimidin-2-yl]amino]phenyl]sulfonylcarbamate
SMILESCC(C)(C)OC(=O)NS(=O)(=O)c1ccc(Nc2ncc(C3CC(COc4nscc4C(F)(F)F)C3)cn2)cc1
InChIInChI=1S/C24H26F3N5O5S2/c1-23(2,3)37-22(33)32-39(34,35)18-6-4-17(5-7-18)30-21-28-10-16(11-29-21)15-8-14(9-15)12-36-20-19(13-38-31-20)24(25,26)27/h4-7,10-11,13-15H,8-9,12H2,1-3H3,(H,32,33)(H,28,29,30)
InChIKeyIQSTYEKEPKFXQR-UHFFFAOYSA-N
MW585.63 g/mol
LogP5.48
Rot. Bonds8

About tert-butyl N-[4-[[5-[3-[[4-(trifluoromethyl)-1,2-thiazol-3-yl]oxymethyl]cyclobutyl]pyrimidin-2-yl]amino]phenyl]sulfonylcarbamate

tert-butyl N-[4-[[5-[3-[[4-(trifluoromethyl)-1,2-thiazol-3-yl]oxymethyl]cyclobutyl]pyrimidin-2-yl]amino]phenyl]sulfonylcarbamate (PubChem CID 171087158) has the molecular formula C24H26F3N5O5S2 and a molecular weight of 585.63 g/mol. Its IUPAC name is tert-butyl N-[4-[[5-[3-[[4-(trifluoromethyl)-1,2-thiazol-3-yl]oxymethyl]cyclobutyl]pyrimidin-2-yl]amino]phenyl]sulfonylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[[5-[3-[[4-(trifluoromethyl)-1,2-thiazol-3-yl]oxymethyl]cyclobutyl]pyrimidin-2-yl]amino]phenyl]sulfonylcarbamate
PubChem CID171087158
Molecular FormulaC24H26F3N5O5S2
Molecular Weight585.63 g/mol
Exact Mass585.13
IUPAC Nametert-butyl N-[4-[[5-[3-[[4-(trifluoromethyl)-1,2-thiazol-3-yl]oxymethyl]cyclobutyl]pyrimidin-2-yl]amino]phenyl]sulfonylcarbamate
SMILESCC(C)(C)OC(=O)NS(=O)(=O)c1ccc(Nc2ncc(C3CC(COc4nscc4C(F)(F)F)C3)cn2)cc1
InChIInChI=1S/C24H26F3N5O5S2/c1-23(2,3)37-22(33)32-39(34,35)18-6-4-17(5-7-18)30-21-28-10-16(11-29-21)15-8-14(9-15)12-36-20-19(13-38-31-20)24(25,26)27/h4-7,10-11,13-15H,8-9,12H2,1-3H3,(H,32,33)(H,28,29,30)
InChIKeyIQSTYEKEPKFXQR-UHFFFAOYSA-N
XLogP5.48
TPSA132.40 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.63
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[5-[3-[[4-(trifluoromethyl)-1,2-thiazol-3-yl]oxymethyl]cyclobutyl]pyrimidin-2-yl]amino]phenyl]sulfonylcarbamate?
The IUPAC name of tert-butyl N-[4-[[5-[3-[[4-(trifluoromethyl)-1,2-thiazol-3-yl]oxymethyl]cyclobutyl]pyrimidin-2-yl]amino]phenyl]sulfonylcarbamate (CID 171087158) is tert-butyl N-[4-[[5-[3-[[4-(trifluoromethyl)-1,2-thiazol-3-yl]oxymethyl]cyclobutyl]pyrimidin-2-yl]amino]phenyl]sulfonylcarbamate.
What is the SMILES notation for tert-butyl N-[4-[[5-[3-[[4-(trifluoromethyl)-1,2-thiazol-3-yl]oxymethyl]cyclobutyl]pyrimidin-2-yl]amino]phenyl]sulfonylcarbamate?
The canonical SMILES for tert-butyl N-[4-[[5-[3-[[4-(trifluoromethyl)-1,2-thiazol-3-yl]oxymethyl]cyclobutyl]pyrimidin-2-yl]amino]phenyl]sulfonylcarbamate is CC(C)(C)OC(=O)NS(=O)(=O)c1ccc(Nc2ncc(C3CC(COc4nscc4C(F)(F)F)C3)cn2)cc1.
What is the InChIKey of tert-butyl N-[4-[[5-[3-[[4-(trifluoromethyl)-1,2-thiazol-3-yl]oxymethyl]cyclobutyl]pyrimidin-2-yl]amino]phenyl]sulfonylcarbamate?
The InChIKey is IQSTYEKEPKFXQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F3N5O5S2/c1-23(2,3)37-22(33)32-39(34,35)18-6-4-17(5-7-18)30-21-28-10-16(11-29-21)15-8-14(9-15)12-36-20-19(13-38-31-20)24(25,26)27/h4-7,10-11,13-15H,8-9,12H2,1-3H3,(H,32,33)(H,28,29,30).
What are the key properties of tert-butyl N-[4-[[5-[3-[[4-(trifluoromethyl)-1,2-thiazol-3-yl]oxymethyl]cyclobutyl]pyrimidin-2-yl]amino]phenyl]sulfonylcarbamate?
tert-butyl N-[4-[[5-[3-[[4-(trifluoromethyl)-1,2-thiazol-3-yl]oxymethyl]cyclobutyl]pyrimidin-2-yl]amino]phenyl]sulfonylcarbamate has a molecular weight of 585.63 g/mol, XLogP of 5.48, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[[5-[3-[[4-(trifluoromethyl)-1,2-thiazol-3-yl]oxymethyl]cyclobutyl]pyrimidin-2-yl]amino]phenyl]sulfonylcarbamate is sourced from PubChem (CID 171087158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).