[4-[2-(azetidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]phenyl]-(3,4-dihydroxypyrrolidin-1-yl)methanone

C19H19F3N4O3 — CID 166719469

IUPAC[4-[2-(azetidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]phenyl]-(3,4-dihydroxypyrrolidin-1-yl)methanone
SMILESO=C(c1ccc(-c2cc(C(F)(F)F)nc(N3CCC3)n2)cc1)N1CC(O)C(O)C1
InChIInChI=1S/C19H19F3N4O3/c20-19(21,22)16-8-13(23-18(24-16)25-6-1-7-25)11-2-4-12(5-3-11)17(29)26-9-14(27)15(28)10-26/h2-5,8,14-15,27-28H,1,6-7,9-10H2
InChIKeyPPNYOKGZEPXRMB-UHFFFAOYSA-N
MW408.38 g/mol
LogP1.55
Rot. Bonds3

About [4-[2-(azetidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]phenyl]-(3,4-dihydroxypyrrolidin-1-yl)methanone

[4-[2-(azetidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]phenyl]-(3,4-dihydroxypyrrolidin-1-yl)methanone (PubChem CID 166719469) has the molecular formula C19H19F3N4O3 and a molecular weight of 408.38 g/mol. Its IUPAC name is [4-[2-(azetidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]phenyl]-(3,4-dihydroxypyrrolidin-1-yl)methanone.

Molecular Properties

Compound Name[4-[2-(azetidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]phenyl]-(3,4-dihydroxypyrrolidin-1-yl)methanone
PubChem CID166719469
Molecular FormulaC19H19F3N4O3
Molecular Weight408.38 g/mol
Exact Mass408.14
IUPAC Name[4-[2-(azetidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]phenyl]-(3,4-dihydroxypyrrolidin-1-yl)methanone
SMILESO=C(c1ccc(-c2cc(C(F)(F)F)nc(N3CCC3)n2)cc1)N1CC(O)C(O)C1
InChIInChI=1S/C19H19F3N4O3/c20-19(21,22)16-8-13(23-18(24-16)25-6-1-7-25)11-2-4-12(5-3-11)17(29)26-9-14(27)15(28)10-26/h2-5,8,14-15,27-28H,1,6-7,9-10H2
InChIKeyPPNYOKGZEPXRMB-UHFFFAOYSA-N
XLogP1.55
TPSA89.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.38
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-[2-(azetidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]phenyl]-(3,4-dihydroxypyrrolidin-1-yl)methanone?
The IUPAC name of [4-[2-(azetidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]phenyl]-(3,4-dihydroxypyrrolidin-1-yl)methanone (CID 166719469) is [4-[2-(azetidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]phenyl]-(3,4-dihydroxypyrrolidin-1-yl)methanone.
What is the SMILES notation for [4-[2-(azetidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]phenyl]-(3,4-dihydroxypyrrolidin-1-yl)methanone?
The canonical SMILES for [4-[2-(azetidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]phenyl]-(3,4-dihydroxypyrrolidin-1-yl)methanone is O=C(c1ccc(-c2cc(C(F)(F)F)nc(N3CCC3)n2)cc1)N1CC(O)C(O)C1.
What is the InChIKey of [4-[2-(azetidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]phenyl]-(3,4-dihydroxypyrrolidin-1-yl)methanone?
The InChIKey is PPNYOKGZEPXRMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3N4O3/c20-19(21,22)16-8-13(23-18(24-16)25-6-1-7-25)11-2-4-12(5-3-11)17(29)26-9-14(27)15(28)10-26/h2-5,8,14-15,27-28H,1,6-7,9-10H2.
What are the key properties of [4-[2-(azetidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]phenyl]-(3,4-dihydroxypyrrolidin-1-yl)methanone?
[4-[2-(azetidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]phenyl]-(3,4-dihydroxypyrrolidin-1-yl)methanone has a molecular weight of 408.38 g/mol, XLogP of 1.55, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(azetidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]phenyl]-(3,4-dihydroxypyrrolidin-1-yl)methanone is sourced from PubChem (CID 166719469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).