1-(azetidin-1-yl)-2-[[5-fluoro-6-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-yl]amino]ethanone;trifluoromethanol

C16H13F8N5O2 — CID 178126981

IUPAC1-(azetidin-1-yl)-2-[[5-fluoro-6-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-yl]amino]ethanone;trifluoromethanol
SMILESO=C(CNc1ncnc(-c2ncc(C(F)(F)F)cc2F)c1F)N1CCC1.OC(F)(F)F
InChIInChI=1S/C15H12F5N5O.CHF3O/c16-9-4-8(15(18,19)20)5-21-12(9)13-11(17)14(24-7-23-13)22-6-10(26)25-2-1-3-25;2-1(3,4)5/h4-5,7H,1-3,6H2,(H,22,23,24);5H
InChIKeyUDCIMOXUZIVYOO-UHFFFAOYSA-N
MW459.30 g/mol
LogP2.98
Rot. Bonds4

About 1-(azetidin-1-yl)-2-[[5-fluoro-6-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-yl]amino]ethanone;trifluoromethanol

1-(azetidin-1-yl)-2-[[5-fluoro-6-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-yl]amino]ethanone;trifluoromethanol (PubChem CID 178126981) has the molecular formula C16H13F8N5O2 and a molecular weight of 459.30 g/mol. Its IUPAC name is 1-(azetidin-1-yl)-2-[[5-fluoro-6-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-yl]amino]ethanone;trifluoromethanol.

Molecular Properties

Compound Name1-(azetidin-1-yl)-2-[[5-fluoro-6-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-yl]amino]ethanone;trifluoromethanol
PubChem CID178126981
Molecular FormulaC16H13F8N5O2
Molecular Weight459.30 g/mol
Exact Mass459.09
IUPAC Name1-(azetidin-1-yl)-2-[[5-fluoro-6-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-yl]amino]ethanone;trifluoromethanol
SMILESO=C(CNc1ncnc(-c2ncc(C(F)(F)F)cc2F)c1F)N1CCC1.OC(F)(F)F
InChIInChI=1S/C15H12F5N5O.CHF3O/c16-9-4-8(15(18,19)20)5-21-12(9)13-11(17)14(24-7-23-13)22-6-10(26)25-2-1-3-25;2-1(3,4)5/h4-5,7H,1-3,6H2,(H,22,23,24);5H
InChIKeyUDCIMOXUZIVYOO-UHFFFAOYSA-N
XLogP2.98
TPSA91.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.30
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(azetidin-1-yl)-2-[[5-fluoro-6-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-yl]amino]ethanone;trifluoromethanol?
The IUPAC name of 1-(azetidin-1-yl)-2-[[5-fluoro-6-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-yl]amino]ethanone;trifluoromethanol (CID 178126981) is 1-(azetidin-1-yl)-2-[[5-fluoro-6-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-yl]amino]ethanone;trifluoromethanol.
What is the SMILES notation for 1-(azetidin-1-yl)-2-[[5-fluoro-6-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-yl]amino]ethanone;trifluoromethanol?
The canonical SMILES for 1-(azetidin-1-yl)-2-[[5-fluoro-6-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-yl]amino]ethanone;trifluoromethanol is O=C(CNc1ncnc(-c2ncc(C(F)(F)F)cc2F)c1F)N1CCC1.OC(F)(F)F.
What is the InChIKey of 1-(azetidin-1-yl)-2-[[5-fluoro-6-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-yl]amino]ethanone;trifluoromethanol?
The InChIKey is UDCIMOXUZIVYOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F5N5O.CHF3O/c16-9-4-8(15(18,19)20)5-21-12(9)13-11(17)14(24-7-23-13)22-6-10(26)25-2-1-3-25;2-1(3,4)5/h4-5,7H,1-3,6H2,(H,22,23,24);5H.
What are the key properties of 1-(azetidin-1-yl)-2-[[5-fluoro-6-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-yl]amino]ethanone;trifluoromethanol?
1-(azetidin-1-yl)-2-[[5-fluoro-6-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-yl]amino]ethanone;trifluoromethanol has a molecular weight of 459.30 g/mol, XLogP of 2.98, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azetidin-1-yl)-2-[[5-fluoro-6-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-yl]amino]ethanone;trifluoromethanol is sourced from PubChem (CID 178126981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).