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-(3-methylimidazol-4-yl)carbamate

C28H27F4N7O4 — CID 126503337

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-(3-methylimidazol-4-yl)carbamate
SMILESCn1cncc1N(C(=O)OC(C)(C)C)c1ncc(-c2ccc(CC(=O)Nc3cc(C4(C(F)(F)F)CC4)on3)c(F)c2)cn1
InChIInChI=1S/C28H27F4N7O4/c1-26(2,3)42-25(41)39(23-14-33-15-38(23)4)24-34-12-18(13-35-24)16-5-6-17(19(29)9-16)10-22(40)36-21-11-20(43-37-21)27(7-8-27)28(30,31)32/h5-6,9,11-15H,7-8,10H2,1-4H3,(H,36,37,40)
InChIKeySLCQJVRSCGFHBI-UHFFFAOYSA-N
MW601.56 g/mol
LogP5.85
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-(3-methylimidazol-4-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-(3-methylimidazol-4-yl)carbamate (PubChem CID 126503337) has the molecular formula C28H27F4N7O4 and a molecular weight of 601.56 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-(3-methylimidazol-4-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-(3-methylimidazol-4-yl)carbamate
PubChem CID126503337
Molecular FormulaC28H27F4N7O4
Molecular Weight601.56 g/mol
Exact Mass601.21
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-(3-methylimidazol-4-yl)carbamate
SMILESCn1cncc1N(C(=O)OC(C)(C)C)c1ncc(-c2ccc(CC(=O)Nc3cc(C4(C(F)(F)F)CC4)on3)c(F)c2)cn1
InChIInChI=1S/C28H27F4N7O4/c1-26(2,3)42-25(41)39(23-14-33-15-38(23)4)24-34-12-18(13-35-24)16-5-6-17(19(29)9-16)10-22(40)36-21-11-20(43-37-21)27(7-8-27)28(30,31)32/h5-6,9,11-15H,7-8,10H2,1-4H3,(H,36,37,40)
InChIKeySLCQJVRSCGFHBI-UHFFFAOYSA-N
XLogP5.85
TPSA128.27 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.56
LogP ≤ 55.85
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-(3-methylimidazol-4-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-(3-methylimidazol-4-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-(3-methylimidazol-4-yl)carbamate (CID 126503337) 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-(3-methylimidazol-4-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-(3-methylimidazol-4-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-(3-methylimidazol-4-yl)carbamate is Cn1cncc1N(C(=O)OC(C)(C)C)c1ncc(-c2ccc(CC(=O)Nc3cc(C4(C(F)(F)F)CC4)on3)c(F)c2)cn1.
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-(3-methylimidazol-4-yl)carbamate?
The InChIKey is SLCQJVRSCGFHBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F4N7O4/c1-26(2,3)42-25(41)39(23-14-33-15-38(23)4)24-34-12-18(13-35-24)16-5-6-17(19(29)9-16)10-22(40)36-21-11-20(43-37-21)27(7-8-27)28(30,31)32/h5-6,9,11-15H,7-8,10H2,1-4H3,(H,36,37,40).
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-(3-methylimidazol-4-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-(3-methylimidazol-4-yl)carbamate has a molecular weight of 601.56 g/mol, XLogP of 5.85, 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-(3-methylimidazol-4-yl)carbamate is sourced from PubChem (CID 126503337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).