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

C19H24F4N4O2 — CID 178126717

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

(2R)-2-[[6-[3-(fluoromethyl)-1-bicyclo[1.1.1]pentanyl]-2-methylpyrimidin-4-yl]amino]-1-[(2S,3S)-2-methyl-3-(trifluoromethoxy)azetidin-1-yl]propan-1-one (PubChem CID 178126717) has the molecular formula C19H24F4N4O2 and a molecular weight of 416.42 g/mol. Its IUPAC name is (2R)-2-[[6-[3-(fluoromethyl)-1-bicyclo[1.1.1]pentanyl]-2-methylpyrimidin-4-yl]amino]-1-[(2S,3S)-2-methyl-3-(trifluoromethoxy)azetidin-1-yl]propan-1-one.

Molecular Properties

• Compound Name: (2R)-2-[[6-[3-(fluoromethyl)-1-bicyclo[1.1.1]pentanyl]-2-methylpyrimidin-4-yl]amino]-1-[(2S,3S)-2-methyl-3-(trifluoromethoxy)azetidin-1-yl]propan-1-one
• PubChem CID: 178126717
• Molecular Formula: C19H24F4N4O2
• Molecular Weight: 416.42 g/mol
• Exact Mass: 416.18
• IUPAC Name: (2R)-2-[[6-[3-(fluoromethyl)-1-bicyclo[1.1.1]pentanyl]-2-methylpyrimidin-4-yl]amino]-1-[(2S,3S)-2-methyl-3-(trifluoromethoxy)azetidin-1-yl]propan-1-one
• SMILES: Cc1nc(N[C@H](C)C(=O)N2C[C@H](OC(F)(F)F)[C@@H]2C)cc(C23CC(CF)(C2)C3)n1
• InChI: InChI=1S/C19H24F4N4O2/c1-10(16(28)27-5-13(11(27)2)29-19(21,22)23)24-15-4-14(25-12(3)26-15)18-6-17(7-18,8-18)9-20/h4,10-11,13H,5-9H2,1-3H3,(H,24,25,26)/t10-,11+,13+,17?,18?/m1/s1
• InChIKey: LCBSDAKQYXXKID-SBRAPOOSSA-N
• XLogP: 3.11
• 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	416.42
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (2R)-2-[[6-[3-(fluoromethyl)-1-bicyclo[1.1.1]pentanyl]-2-methylpyrimidin-4-yl]amino]-1-[(2S,3S)-2-methyl-3-(trifluoromethoxy)azetidin-1-yl]propan-1-one (CID 178126717) is (2R)-2-[[6-[3-(fluoromethyl)-1-bicyclo[1.1.1]pentanyl]-2-methylpyrimidin-4-yl]amino]-1-[(2S,3S)-2-methyl-3-(trifluoromethoxy)azetidin-1-yl]propan-1-one.

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

The canonical SMILES for (2R)-2-[[6-[3-(fluoromethyl)-1-bicyclo[1.1.1]pentanyl]-2-methylpyrimidin-4-yl]amino]-1-[(2S,3S)-2-methyl-3-(trifluoromethoxy)azetidin-1-yl]propan-1-one is Cc1nc(N[C@H](C)C(=O)N2C[C@H](OC(F)(F)F)[C@@H]2C)cc(C23CC(CF)(C2)C3)n1.

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

The InChIKey is LCBSDAKQYXXKID-SBRAPOOSSA-N. The full InChI is InChI=1S/C19H24F4N4O2/c1-10(16(28)27-5-13(11(27)2)29-19(21,22)23)24-15-4-14(25-12(3)26-15)18-6-17(7-18,8-18)9-20/h4,10-11,13H,5-9H2,1-3H3,(H,24,25,26)/t10-,11+,13+,17?,18?/m1/s1.

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

(2R)-2-[[6-[3-(fluoromethyl)-1-bicyclo[1.1.1]pentanyl]-2-methylpyrimidin-4-yl]amino]-1-[(2S,3S)-2-methyl-3-(trifluoromethoxy)azetidin-1-yl]propan-1-one has a molecular weight of 416.42 g/mol, XLogP of 3.11, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[6-[3-(fluoromethyl)-1-bicyclo[1.1.1]pentanyl]-2-methylpyrimidin-4-yl]amino]-1-[(2S,3S)-2-methyl-3-(trifluoromethoxy)azetidin-1-yl]propan-1-one is sourced from PubChem (CID 178126717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).