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

C18H21F5N4O2 — CID 178126759

About (2R)-2-[[5-fluoro-6-[3-(fluoromethyl)-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-(fluoromethyl)-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 178126759) has the molecular formula C18H21F5N4O2 and a molecular weight of 420.38 g/mol. Its IUPAC name is (2R)-2-[[5-fluoro-6-[3-(fluoromethyl)-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-(fluoromethyl)-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: 178126759
• Molecular Formula: C18H21F5N4O2
• Molecular Weight: 420.38 g/mol
• Exact Mass: 420.16
• IUPAC Name: (2R)-2-[[5-fluoro-6-[3-(fluoromethyl)-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(CF)(C2)C3)c1F)C(=O)N1C[C@H](OC(F)(F)F)[C@@H]1C
• InChI: InChI=1S/C18H21F5N4O2/c1-9(15(28)27-3-11(10(27)2)29-18(21,22)23)26-14-12(20)13(24-8-25-14)17-4-16(5-17,6-17)7-19/h8-11H,3-7H2,1-2H3,(H,24,25,26)/t9-,10+,11+,16?,17?/m1/s1
• InChIKey: HBNQNVGWIQDNQB-KSNJJKABSA-N
• XLogP: 2.94
• TPSA: 67.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	420.38
LogP ≤ 5	2.94
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-(fluoromethyl)-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-(fluoromethyl)-1-bicyclo[1.1.1]pentanyl]pyrimidin-4-yl]amino]-1-[(2S,3S)-2-methyl-3-(trifluoromethoxy)azetidin-1-yl]propan-1-one (CID 178126759) is (2R)-2-[[5-fluoro-6-[3-(fluoromethyl)-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-(fluoromethyl)-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-(fluoromethyl)-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(CF)(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-(fluoromethyl)-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 HBNQNVGWIQDNQB-KSNJJKABSA-N. The full InChI is InChI=1S/C18H21F5N4O2/c1-9(15(28)27-3-11(10(27)2)29-18(21,22)23)26-14-12(20)13(24-8-25-14)17-4-16(5-17,6-17)7-19/h8-11H,3-7H2,1-2H3,(H,24,25,26)/t9-,10+,11+,16?,17?/m1/s1.

What are the key properties of (2R)-2-[[5-fluoro-6-[3-(fluoromethyl)-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-(fluoromethyl)-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 420.38 g/mol, XLogP of 2.94, 6 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-(fluoromethyl)-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 178126759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).