(2R)-3,3,3-trifluoro-2-[[5-fluoro-6-(4-fluorophenyl)pyrimidin-4-yl]amino]-1-[(2S,3S)-2-methyl-3-(trifluoromethoxy)azetidin-1-yl]propan-1-one

C18H14F8N4O2 — CID 178126859

IUPAC(2R)-3,3,3-trifluoro-2-[[5-fluoro-6-(4-fluorophenyl)pyrimidin-4-yl]amino]-1-[(2S,3S)-2-methyl-3-(trifluoromethoxy)azetidin-1-yl]propan-1-one
SMILESC[C@H]1[C@@H](OC(F)(F)F)CN1C(=O)[C@@H](Nc1ncnc(-c2ccc(F)cc2)c1F)C(F)(F)F
InChIInChI=1S/C18H14F8N4O2/c1-8-11(32-18(24,25)26)6-30(8)16(31)14(17(21,22)23)29-15-12(20)13(27-7-28-15)9-2-4-10(19)5-3-9/h2-5,7-8,11,14H,6H2,1H3,(H,27,28,29)/t8-,11-,14+/m0/s1
InChIKeyKVTADAYSZIREHP-YLGCSUCGSA-N
MW470.32 g/mol
LogP3.90
Rot. Bonds5

About (2R)-3,3,3-trifluoro-2-[[5-fluoro-6-(4-fluorophenyl)pyrimidin-4-yl]amino]-1-[(2S,3S)-2-methyl-3-(trifluoromethoxy)azetidin-1-yl]propan-1-one

(2R)-3,3,3-trifluoro-2-[[5-fluoro-6-(4-fluorophenyl)pyrimidin-4-yl]amino]-1-[(2S,3S)-2-methyl-3-(trifluoromethoxy)azetidin-1-yl]propan-1-one (PubChem CID 178126859) has the molecular formula C18H14F8N4O2 and a molecular weight of 470.32 g/mol. Its IUPAC name is (2R)-3,3,3-trifluoro-2-[[5-fluoro-6-(4-fluorophenyl)pyrimidin-4-yl]amino]-1-[(2S,3S)-2-methyl-3-(trifluoromethoxy)azetidin-1-yl]propan-1-one.

Molecular Properties

Compound Name(2R)-3,3,3-trifluoro-2-[[5-fluoro-6-(4-fluorophenyl)pyrimidin-4-yl]amino]-1-[(2S,3S)-2-methyl-3-(trifluoromethoxy)azetidin-1-yl]propan-1-one
PubChem CID178126859
Molecular FormulaC18H14F8N4O2
Molecular Weight470.32 g/mol
Exact Mass470.10
IUPAC Name(2R)-3,3,3-trifluoro-2-[[5-fluoro-6-(4-fluorophenyl)pyrimidin-4-yl]amino]-1-[(2S,3S)-2-methyl-3-(trifluoromethoxy)azetidin-1-yl]propan-1-one
SMILESC[C@H]1[C@@H](OC(F)(F)F)CN1C(=O)[C@@H](Nc1ncnc(-c2ccc(F)cc2)c1F)C(F)(F)F
InChIInChI=1S/C18H14F8N4O2/c1-8-11(32-18(24,25)26)6-30(8)16(31)14(17(21,22)23)29-15-12(20)13(27-7-28-15)9-2-4-10(19)5-3-9/h2-5,7-8,11,14H,6H2,1H3,(H,27,28,29)/t8-,11-,14+/m0/s1
InChIKeyKVTADAYSZIREHP-YLGCSUCGSA-N
XLogP3.90
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.32
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2R)-3,3,3-trifluoro-2-[[5-fluoro-6-(4-fluorophenyl)pyrimidin-4-yl]amino]-1-[(2S,3S)-2-methyl-3-(trifluoromethoxy)azetidin-1-yl]propan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R)-3,3,3-trifluoro-2-[[5-fluoro-6-(4-fluorophenyl)pyrimidin-4-yl]amino]-1-[(2S,3S)-2-methyl-3-(trifluoromethoxy)azetidin-1-yl]propan-1-one?
The IUPAC name of (2R)-3,3,3-trifluoro-2-[[5-fluoro-6-(4-fluorophenyl)pyrimidin-4-yl]amino]-1-[(2S,3S)-2-methyl-3-(trifluoromethoxy)azetidin-1-yl]propan-1-one (CID 178126859) is (2R)-3,3,3-trifluoro-2-[[5-fluoro-6-(4-fluorophenyl)pyrimidin-4-yl]amino]-1-[(2S,3S)-2-methyl-3-(trifluoromethoxy)azetidin-1-yl]propan-1-one.
What is the SMILES notation for (2R)-3,3,3-trifluoro-2-[[5-fluoro-6-(4-fluorophenyl)pyrimidin-4-yl]amino]-1-[(2S,3S)-2-methyl-3-(trifluoromethoxy)azetidin-1-yl]propan-1-one?
The canonical SMILES for (2R)-3,3,3-trifluoro-2-[[5-fluoro-6-(4-fluorophenyl)pyrimidin-4-yl]amino]-1-[(2S,3S)-2-methyl-3-(trifluoromethoxy)azetidin-1-yl]propan-1-one is C[C@H]1[C@@H](OC(F)(F)F)CN1C(=O)[C@@H](Nc1ncnc(-c2ccc(F)cc2)c1F)C(F)(F)F.
What is the InChIKey of (2R)-3,3,3-trifluoro-2-[[5-fluoro-6-(4-fluorophenyl)pyrimidin-4-yl]amino]-1-[(2S,3S)-2-methyl-3-(trifluoromethoxy)azetidin-1-yl]propan-1-one?
The InChIKey is KVTADAYSZIREHP-YLGCSUCGSA-N. The full InChI is InChI=1S/C18H14F8N4O2/c1-8-11(32-18(24,25)26)6-30(8)16(31)14(17(21,22)23)29-15-12(20)13(27-7-28-15)9-2-4-10(19)5-3-9/h2-5,7-8,11,14H,6H2,1H3,(H,27,28,29)/t8-,11-,14+/m0/s1.
What are the key properties of (2R)-3,3,3-trifluoro-2-[[5-fluoro-6-(4-fluorophenyl)pyrimidin-4-yl]amino]-1-[(2S,3S)-2-methyl-3-(trifluoromethoxy)azetidin-1-yl]propan-1-one?
(2R)-3,3,3-trifluoro-2-[[5-fluoro-6-(4-fluorophenyl)pyrimidin-4-yl]amino]-1-[(2S,3S)-2-methyl-3-(trifluoromethoxy)azetidin-1-yl]propan-1-one has a molecular weight of 470.32 g/mol, XLogP of 3.90, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3,3,3-trifluoro-2-[[5-fluoro-6-(4-fluorophenyl)pyrimidin-4-yl]amino]-1-[(2S,3S)-2-methyl-3-(trifluoromethoxy)azetidin-1-yl]propan-1-one is sourced from PubChem (CID 178126859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).