(2R)-2-[[5-fluoro-6-(3-fluoro-1-bicyclo[1.1.1]pentanyl)pyrimidin-4-yl]amino]-1-[(2S,3S)-2-methyl-3-(trifluoromethoxy)azetidin-1-yl]propan-1-one

C17H19F5N4O2 — CID 178126992

About (2R)-2-[[5-fluoro-6-(3-fluoro-1-bicyclo[1.1.1]pentanyl)pyrimidin-4-yl]amino]-1-[(2S,3S)-2-methyl-3-(trifluoromethoxy)azetidin-1-yl]propan-1-one

(2R)-2-[[5-fluoro-6-(3-fluoro-1-bicyclo[1.1.1]pentanyl)pyrimidin-4-yl]amino]-1-[(2S,3S)-2-methyl-3-(trifluoromethoxy)azetidin-1-yl]propan-1-one (PubChem CID 178126992) has the molecular formula C17H19F5N4O2 and a molecular weight of 406.36 g/mol. Its IUPAC name is (2R)-2-[[5-fluoro-6-(3-fluoro-1-bicyclo[1.1.1]pentanyl)pyrimidin-4-yl]amino]-1-[(2S,3S)-2-methyl-3-(trifluoromethoxy)azetidin-1-yl]propan-1-one.

Molecular Properties

• Compound Name: (2R)-2-[[5-fluoro-6-(3-fluoro-1-bicyclo[1.1.1]pentanyl)pyrimidin-4-yl]amino]-1-[(2S,3S)-2-methyl-3-(trifluoromethoxy)azetidin-1-yl]propan-1-one
• PubChem CID: 178126992
• Molecular Formula: C17H19F5N4O2
• Molecular Weight: 406.36 g/mol
• Exact Mass: 406.14
• IUPAC Name: (2R)-2-[[5-fluoro-6-(3-fluoro-1-bicyclo[1.1.1]pentanyl)pyrimidin-4-yl]amino]-1-[(2S,3S)-2-methyl-3-(trifluoromethoxy)azetidin-1-yl]propan-1-one
• SMILES: C[C@@H](Nc1ncnc(C23CC(F)(C2)C3)c1F)C(=O)N1C[C@H](OC(F)(F)F)[C@@H]1C
• InChI: InChI=1S/C17H19F5N4O2/c1-8(14(27)26-3-10(9(26)2)28-17(20,21)22)25-13-11(18)12(23-7-24-13)15-4-16(19,5-15)6-15/h7-10H,3-6H2,1-2H3,(H,23,24,25)/t8-,9+,10+,15?,16?/m1/s1
• InChIKey: YUNXNJLUCZFFBA-NCRMEULCSA-N
• XLogP: 2.70
• TPSA: 67.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	406.36
LogP ≤ 5	2.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[5-fluoro-6-(3-fluoro-1-bicyclo[1.1.1]pentanyl)pyrimidin-4-yl]amino]-1-[(2S,3S)-2-methyl-3-(trifluoromethoxy)azetidin-1-yl]propan-1-one?

The IUPAC name of (2R)-2-[[5-fluoro-6-(3-fluoro-1-bicyclo[1.1.1]pentanyl)pyrimidin-4-yl]amino]-1-[(2S,3S)-2-methyl-3-(trifluoromethoxy)azetidin-1-yl]propan-1-one (CID 178126992) is (2R)-2-[[5-fluoro-6-(3-fluoro-1-bicyclo[1.1.1]pentanyl)pyrimidin-4-yl]amino]-1-[(2S,3S)-2-methyl-3-(trifluoromethoxy)azetidin-1-yl]propan-1-one.

What is the SMILES notation for (2R)-2-[[5-fluoro-6-(3-fluoro-1-bicyclo[1.1.1]pentanyl)pyrimidin-4-yl]amino]-1-[(2S,3S)-2-methyl-3-(trifluoromethoxy)azetidin-1-yl]propan-1-one?

The canonical SMILES for (2R)-2-[[5-fluoro-6-(3-fluoro-1-bicyclo[1.1.1]pentanyl)pyrimidin-4-yl]amino]-1-[(2S,3S)-2-methyl-3-(trifluoromethoxy)azetidin-1-yl]propan-1-one is C[C@@H](Nc1ncnc(C23CC(F)(C2)C3)c1F)C(=O)N1C[C@H](OC(F)(F)F)[C@@H]1C.

What is the InChIKey of (2R)-2-[[5-fluoro-6-(3-fluoro-1-bicyclo[1.1.1]pentanyl)pyrimidin-4-yl]amino]-1-[(2S,3S)-2-methyl-3-(trifluoromethoxy)azetidin-1-yl]propan-1-one?

The InChIKey is YUNXNJLUCZFFBA-NCRMEULCSA-N. The full InChI is InChI=1S/C17H19F5N4O2/c1-8(14(27)26-3-10(9(26)2)28-17(20,21)22)25-13-11(18)12(23-7-24-13)15-4-16(19,5-15)6-15/h7-10H,3-6H2,1-2H3,(H,23,24,25)/t8-,9+,10+,15?,16?/m1/s1.

What are the key properties of (2R)-2-[[5-fluoro-6-(3-fluoro-1-bicyclo[1.1.1]pentanyl)pyrimidin-4-yl]amino]-1-[(2S,3S)-2-methyl-3-(trifluoromethoxy)azetidin-1-yl]propan-1-one?

(2R)-2-[[5-fluoro-6-(3-fluoro-1-bicyclo[1.1.1]pentanyl)pyrimidin-4-yl]amino]-1-[(2S,3S)-2-methyl-3-(trifluoromethoxy)azetidin-1-yl]propan-1-one has a molecular weight of 406.36 g/mol, XLogP of 2.70, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[5-fluoro-6-(3-fluoro-1-bicyclo[1.1.1]pentanyl)pyrimidin-4-yl]amino]-1-[(2S,3S)-2-methyl-3-(trifluoromethoxy)azetidin-1-yl]propan-1-one is sourced from PubChem (CID 178126992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).