2-amino-1-[2-[[1-(2,4-difluorophenyl)cyclobutyl]methyl]pyrimidin-5-yl]ethanone;N-[2-[2-[[1-(2,4-difluorophenyl)cyclobutyl]methyl]pyrimidin-5-yl]-2-oxoethyl]-2,2-difluoroacetamide

C36H34F6N6O3 — CID 158252536

About 2-amino-1-[2-[[1-(2,4-difluorophenyl)cyclobutyl]methyl]pyrimidin-5-yl]ethanone;N-[2-[2-[[1-(2,4-difluorophenyl)cyclobutyl]methyl]pyrimidin-5-yl]-2-oxoethyl]-2,2-difluoroacetamide

2-amino-1-[2-[[1-(2,4-difluorophenyl)cyclobutyl]methyl]pyrimidin-5-yl]ethanone;N-[2-[2-[[1-(2,4-difluorophenyl)cyclobutyl]methyl]pyrimidin-5-yl]-2-oxoethyl]-2,2-difluoroacetamide (PubChem CID 158252536) has the molecular formula C36H34F6N6O3 and a molecular weight of 712.70 g/mol. Its IUPAC name is 2-amino-1-[2-[[1-(2,4-difluorophenyl)cyclobutyl]methyl]pyrimidin-5-yl]ethanone;N-[2-[2-[[1-(2,4-difluorophenyl)cyclobutyl]methyl]pyrimidin-5-yl]-2-oxoethyl]-2,2-difluoroacetamide.

Molecular Properties

• Compound Name: 2-amino-1-[2-[[1-(2,4-difluorophenyl)cyclobutyl]methyl]pyrimidin-5-yl]ethanone;N-[2-[2-[[1-(2,4-difluorophenyl)cyclobutyl]methyl]pyrimidin-5-yl]-2-oxoethyl]-2,2-difluoroacetamide
• PubChem CID: 158252536
• Molecular Formula: C36H34F6N6O3
• Molecular Weight: 712.70 g/mol
• Exact Mass: 712.26
• IUPAC Name: 2-amino-1-[2-[[1-(2,4-difluorophenyl)cyclobutyl]methyl]pyrimidin-5-yl]ethanone;N-[2-[2-[[1-(2,4-difluorophenyl)cyclobutyl]methyl]pyrimidin-5-yl]-2-oxoethyl]-2,2-difluoroacetamide
• SMILES: NCC(=O)c1cnc(CC2(c3ccc(F)cc3F)CCC2)nc1.O=C(CNC(=O)C(F)F)c1cnc(CC2(c3ccc(F)cc3F)CCC2)nc1
• InChI: InChI=1S/C19H17F4N3O2.C17H17F2N3O/c20-12-2-3-13(14(21)6-12)19(4-1-5-19)7-16-24-8-11(9-25-16)15(27)10-26-18(28)17(22)23;18-12-2-3-13(14(19)6-12)17(4-1-5-17)7-16-21-9-11(10-22-16)15(23)8-20/h2-3,6,8-9,17H,1,4-5,7,10H2,(H,26,28);2-3,6,9-10H,1,4-5,7-8,20H2
• InChIKey: GGWWMVFPTZDKEH-UHFFFAOYSA-N
• XLogP: 5.54
• TPSA: 140.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	712.70
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[2-[[1-(2,4-difluorophenyl)cyclobutyl]methyl]pyrimidin-5-yl]ethanone;N-[2-[2-[[1-(2,4-difluorophenyl)cyclobutyl]methyl]pyrimidin-5-yl]-2-oxoethyl]-2,2-difluoroacetamide?

The IUPAC name of 2-amino-1-[2-[[1-(2,4-difluorophenyl)cyclobutyl]methyl]pyrimidin-5-yl]ethanone;N-[2-[2-[[1-(2,4-difluorophenyl)cyclobutyl]methyl]pyrimidin-5-yl]-2-oxoethyl]-2,2-difluoroacetamide (CID 158252536) is 2-amino-1-[2-[[1-(2,4-difluorophenyl)cyclobutyl]methyl]pyrimidin-5-yl]ethanone;N-[2-[2-[[1-(2,4-difluorophenyl)cyclobutyl]methyl]pyrimidin-5-yl]-2-oxoethyl]-2,2-difluoroacetamide.

What is the SMILES notation for 2-amino-1-[2-[[1-(2,4-difluorophenyl)cyclobutyl]methyl]pyrimidin-5-yl]ethanone;N-[2-[2-[[1-(2,4-difluorophenyl)cyclobutyl]methyl]pyrimidin-5-yl]-2-oxoethyl]-2,2-difluoroacetamide?

The canonical SMILES for 2-amino-1-[2-[[1-(2,4-difluorophenyl)cyclobutyl]methyl]pyrimidin-5-yl]ethanone;N-[2-[2-[[1-(2,4-difluorophenyl)cyclobutyl]methyl]pyrimidin-5-yl]-2-oxoethyl]-2,2-difluoroacetamide is NCC(=O)c1cnc(CC2(c3ccc(F)cc3F)CCC2)nc1.O=C(CNC(=O)C(F)F)c1cnc(CC2(c3ccc(F)cc3F)CCC2)nc1.

What is the InChIKey of 2-amino-1-[2-[[1-(2,4-difluorophenyl)cyclobutyl]methyl]pyrimidin-5-yl]ethanone;N-[2-[2-[[1-(2,4-difluorophenyl)cyclobutyl]methyl]pyrimidin-5-yl]-2-oxoethyl]-2,2-difluoroacetamide?

The InChIKey is GGWWMVFPTZDKEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F4N3O2.C17H17F2N3O/c20-12-2-3-13(14(21)6-12)19(4-1-5-19)7-16-24-8-11(9-25-16)15(27)10-26-18(28)17(22)23;18-12-2-3-13(14(19)6-12)17(4-1-5-17)7-16-21-9-11(10-22-16)15(23)8-20/h2-3,6,8-9,17H,1,4-5,7,10H2,(H,26,28);2-3,6,9-10H,1,4-5,7-8,20H2.

What are the key properties of 2-amino-1-[2-[[1-(2,4-difluorophenyl)cyclobutyl]methyl]pyrimidin-5-yl]ethanone;N-[2-[2-[[1-(2,4-difluorophenyl)cyclobutyl]methyl]pyrimidin-5-yl]-2-oxoethyl]-2,2-difluoroacetamide?

2-amino-1-[2-[[1-(2,4-difluorophenyl)cyclobutyl]methyl]pyrimidin-5-yl]ethanone;N-[2-[2-[[1-(2,4-difluorophenyl)cyclobutyl]methyl]pyrimidin-5-yl]-2-oxoethyl]-2,2-difluoroacetamide has a molecular weight of 712.70 g/mol, XLogP of 5.54, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-1-[2-[[1-(2,4-difluorophenyl)cyclobutyl]methyl]pyrimidin-5-yl]ethanone;N-[2-[2-[[1-(2,4-difluorophenyl)cyclobutyl]methyl]pyrimidin-5-yl]-2-oxoethyl]-2,2-difluoroacetamide is sourced from PubChem (CID 158252536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).