[5-[3-fluoro-4-[2-oxo-2-[[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]amino]ethyl]phenyl]pyrimidin-2-yl]-(3-methylimidazol-4-yl)carbamic acid

C24H19F4N7O4 — CID 126505202

IUPAC[5-[3-fluoro-4-[2-oxo-2-[[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]amino]ethyl]phenyl]pyrimidin-2-yl]-(3-methylimidazol-4-yl)carbamic acid
SMILESCn1cncc1N(C(=O)O)c1ncc(-c2ccc(CC(=O)Nc3cc(C4(C(F)(F)F)CC4)on3)c(F)c2)cn1
InChIInChI=1S/C24H19F4N7O4/c1-34-12-29-11-20(34)35(22(37)38)21-30-9-15(10-31-21)13-2-3-14(16(25)6-13)7-19(36)32-18-8-17(39-33-18)23(4-5-23)24(26,27)28/h2-3,6,8-12H,4-5,7H2,1H3,(H,37,38)(H,32,33,36)
InChIKeyLJDCDWLZEIUHHG-UHFFFAOYSA-N
MW545.45 g/mol
LogP4.60
Rot. Bonds7

About [5-[3-fluoro-4-[2-oxo-2-[[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]amino]ethyl]phenyl]pyrimidin-2-yl]-(3-methylimidazol-4-yl)carbamic acid

[5-[3-fluoro-4-[2-oxo-2-[[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]amino]ethyl]phenyl]pyrimidin-2-yl]-(3-methylimidazol-4-yl)carbamic acid (PubChem CID 126505202) has the molecular formula C24H19F4N7O4 and a molecular weight of 545.45 g/mol. Its IUPAC name is [5-[3-fluoro-4-[2-oxo-2-[[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]amino]ethyl]phenyl]pyrimidin-2-yl]-(3-methylimidazol-4-yl)carbamic acid.

Molecular Properties

Compound Name[5-[3-fluoro-4-[2-oxo-2-[[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]amino]ethyl]phenyl]pyrimidin-2-yl]-(3-methylimidazol-4-yl)carbamic acid
PubChem CID126505202
Molecular FormulaC24H19F4N7O4
Molecular Weight545.45 g/mol
Exact Mass545.14
IUPAC Name[5-[3-fluoro-4-[2-oxo-2-[[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]amino]ethyl]phenyl]pyrimidin-2-yl]-(3-methylimidazol-4-yl)carbamic acid
SMILESCn1cncc1N(C(=O)O)c1ncc(-c2ccc(CC(=O)Nc3cc(C4(C(F)(F)F)CC4)on3)c(F)c2)cn1
InChIInChI=1S/C24H19F4N7O4/c1-34-12-29-11-20(34)35(22(37)38)21-30-9-15(10-31-21)13-2-3-14(16(25)6-13)7-19(36)32-18-8-17(39-33-18)23(4-5-23)24(26,27)28/h2-3,6,8-12H,4-5,7H2,1H3,(H,37,38)(H,32,33,36)
InChIKeyLJDCDWLZEIUHHG-UHFFFAOYSA-N
XLogP4.60
TPSA139.27 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.45
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [5-[3-fluoro-4-[2-oxo-2-[[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]amino]ethyl]phenyl]pyrimidin-2-yl]-(3-methylimidazol-4-yl)carbamic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [5-[3-fluoro-4-[2-oxo-2-[[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]amino]ethyl]phenyl]pyrimidin-2-yl]-(3-methylimidazol-4-yl)carbamic acid?
The IUPAC name of [5-[3-fluoro-4-[2-oxo-2-[[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]amino]ethyl]phenyl]pyrimidin-2-yl]-(3-methylimidazol-4-yl)carbamic acid (CID 126505202) is [5-[3-fluoro-4-[2-oxo-2-[[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]amino]ethyl]phenyl]pyrimidin-2-yl]-(3-methylimidazol-4-yl)carbamic acid.
What is the SMILES notation for [5-[3-fluoro-4-[2-oxo-2-[[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]amino]ethyl]phenyl]pyrimidin-2-yl]-(3-methylimidazol-4-yl)carbamic acid?
The canonical SMILES for [5-[3-fluoro-4-[2-oxo-2-[[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]amino]ethyl]phenyl]pyrimidin-2-yl]-(3-methylimidazol-4-yl)carbamic acid is Cn1cncc1N(C(=O)O)c1ncc(-c2ccc(CC(=O)Nc3cc(C4(C(F)(F)F)CC4)on3)c(F)c2)cn1.
What is the InChIKey of [5-[3-fluoro-4-[2-oxo-2-[[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]amino]ethyl]phenyl]pyrimidin-2-yl]-(3-methylimidazol-4-yl)carbamic acid?
The InChIKey is LJDCDWLZEIUHHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F4N7O4/c1-34-12-29-11-20(34)35(22(37)38)21-30-9-15(10-31-21)13-2-3-14(16(25)6-13)7-19(36)32-18-8-17(39-33-18)23(4-5-23)24(26,27)28/h2-3,6,8-12H,4-5,7H2,1H3,(H,37,38)(H,32,33,36).
What are the key properties of [5-[3-fluoro-4-[2-oxo-2-[[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]amino]ethyl]phenyl]pyrimidin-2-yl]-(3-methylimidazol-4-yl)carbamic acid?
[5-[3-fluoro-4-[2-oxo-2-[[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]amino]ethyl]phenyl]pyrimidin-2-yl]-(3-methylimidazol-4-yl)carbamic acid has a molecular weight of 545.45 g/mol, XLogP of 4.60, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[3-fluoro-4-[2-oxo-2-[[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]amino]ethyl]phenyl]pyrimidin-2-yl]-(3-methylimidazol-4-yl)carbamic acid is sourced from PubChem (CID 126505202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).