tert-butyl N-[5-[3-fluoro-4-[2-oxo-2-[[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]amino]ethyl]phenyl]pyrimidin-2-yl]-N-(1,3-thiazol-2-yl)carbamate

C27H24F4N6O4S — CID 126503335

IUPACtert-butyl N-[5-[3-fluoro-4-[2-oxo-2-[[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]amino]ethyl]phenyl]pyrimidin-2-yl]-N-(1,3-thiazol-2-yl)carbamate
SMILESCC(C)(C)OC(=O)N(c1ncc(-c2ccc(CC(=O)Nc3cc(C4(C(F)(F)F)CC4)on3)c(F)c2)cn1)c1nccs1
InChIInChI=1S/C27H24F4N6O4S/c1-25(2,3)40-24(39)37(23-32-8-9-42-23)22-33-13-17(14-34-22)15-4-5-16(18(28)10-15)11-21(38)35-20-12-19(41-36-20)26(6-7-26)27(29,30)31/h4-5,8-10,12-14H,6-7,11H2,1-3H3,(H,35,36,38)
InChIKeyFVCKOSPQVSOZCA-UHFFFAOYSA-N
MW604.59 g/mol
LogP6.58
Rot. Bonds7

About tert-butyl N-[5-[3-fluoro-4-[2-oxo-2-[[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]amino]ethyl]phenyl]pyrimidin-2-yl]-N-(1,3-thiazol-2-yl)carbamate

tert-butyl N-[5-[3-fluoro-4-[2-oxo-2-[[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]amino]ethyl]phenyl]pyrimidin-2-yl]-N-(1,3-thiazol-2-yl)carbamate (PubChem CID 126503335) has the molecular formula C27H24F4N6O4S and a molecular weight of 604.59 g/mol. Its IUPAC name is tert-butyl N-[5-[3-fluoro-4-[2-oxo-2-[[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]amino]ethyl]phenyl]pyrimidin-2-yl]-N-(1,3-thiazol-2-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-[3-fluoro-4-[2-oxo-2-[[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]amino]ethyl]phenyl]pyrimidin-2-yl]-N-(1,3-thiazol-2-yl)carbamate
PubChem CID126503335
Molecular FormulaC27H24F4N6O4S
Molecular Weight604.59 g/mol
Exact Mass604.15
IUPAC Nametert-butyl N-[5-[3-fluoro-4-[2-oxo-2-[[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]amino]ethyl]phenyl]pyrimidin-2-yl]-N-(1,3-thiazol-2-yl)carbamate
SMILESCC(C)(C)OC(=O)N(c1ncc(-c2ccc(CC(=O)Nc3cc(C4(C(F)(F)F)CC4)on3)c(F)c2)cn1)c1nccs1
InChIInChI=1S/C27H24F4N6O4S/c1-25(2,3)40-24(39)37(23-32-8-9-42-23)22-33-13-17(14-34-22)15-4-5-16(18(28)10-15)11-21(38)35-20-12-19(41-36-20)26(6-7-26)27(29,30)31/h4-5,8-10,12-14H,6-7,11H2,1-3H3,(H,35,36,38)
InChIKeyFVCKOSPQVSOZCA-UHFFFAOYSA-N
XLogP6.58
TPSA123.34 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.59
LogP ≤ 56.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze tert-butyl N-[5-[3-fluoro-4-[2-oxo-2-[[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]amino]ethyl]phenyl]pyrimidin-2-yl]-N-(1,3-thiazol-2-yl)carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[3-fluoro-4-[2-oxo-2-[[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]amino]ethyl]phenyl]pyrimidin-2-yl]-N-(1,3-thiazol-2-yl)carbamate?
The IUPAC name of tert-butyl N-[5-[3-fluoro-4-[2-oxo-2-[[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]amino]ethyl]phenyl]pyrimidin-2-yl]-N-(1,3-thiazol-2-yl)carbamate (CID 126503335) is tert-butyl N-[5-[3-fluoro-4-[2-oxo-2-[[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]amino]ethyl]phenyl]pyrimidin-2-yl]-N-(1,3-thiazol-2-yl)carbamate.
What is the SMILES notation for tert-butyl N-[5-[3-fluoro-4-[2-oxo-2-[[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]amino]ethyl]phenyl]pyrimidin-2-yl]-N-(1,3-thiazol-2-yl)carbamate?
The canonical SMILES for tert-butyl N-[5-[3-fluoro-4-[2-oxo-2-[[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]amino]ethyl]phenyl]pyrimidin-2-yl]-N-(1,3-thiazol-2-yl)carbamate is CC(C)(C)OC(=O)N(c1ncc(-c2ccc(CC(=O)Nc3cc(C4(C(F)(F)F)CC4)on3)c(F)c2)cn1)c1nccs1.
What is the InChIKey of tert-butyl N-[5-[3-fluoro-4-[2-oxo-2-[[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]amino]ethyl]phenyl]pyrimidin-2-yl]-N-(1,3-thiazol-2-yl)carbamate?
The InChIKey is FVCKOSPQVSOZCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F4N6O4S/c1-25(2,3)40-24(39)37(23-32-8-9-42-23)22-33-13-17(14-34-22)15-4-5-16(18(28)10-15)11-21(38)35-20-12-19(41-36-20)26(6-7-26)27(29,30)31/h4-5,8-10,12-14H,6-7,11H2,1-3H3,(H,35,36,38).
What are the key properties of tert-butyl N-[5-[3-fluoro-4-[2-oxo-2-[[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]amino]ethyl]phenyl]pyrimidin-2-yl]-N-(1,3-thiazol-2-yl)carbamate?
tert-butyl N-[5-[3-fluoro-4-[2-oxo-2-[[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]amino]ethyl]phenyl]pyrimidin-2-yl]-N-(1,3-thiazol-2-yl)carbamate has a molecular weight of 604.59 g/mol, XLogP of 6.58, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-[3-fluoro-4-[2-oxo-2-[[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]amino]ethyl]phenyl]pyrimidin-2-yl]-N-(1,3-thiazol-2-yl)carbamate is sourced from PubChem (CID 126503335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).