4-[[(1S)-1-[3-(1,1-difluoroethyl)-2-fluorophenyl]ethyl]amino]-6-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-8-methylpyrido[4,3-d]pyrimidin-7-one

C23H22F4N4O — CID 155479448

About 4-[[(1S)-1-[3-(1,1-difluoroethyl)-2-fluorophenyl]ethyl]amino]-6-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-8-methylpyrido[4,3-d]pyrimidin-7-one

4-[[(1S)-1-[3-(1,1-difluoroethyl)-2-fluorophenyl]ethyl]amino]-6-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-8-methylpyrido[4,3-d]pyrimidin-7-one (PubChem CID 155479448) has the molecular formula C23H22F4N4O and a molecular weight of 446.45 g/mol. Its IUPAC name is 4-[[(1S)-1-[3-(1,1-difluoroethyl)-2-fluorophenyl]ethyl]amino]-6-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-8-methylpyrido[4,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 4-[[(1S)-1-[3-(1,1-difluoroethyl)-2-fluorophenyl]ethyl]amino]-6-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-8-methylpyrido[4,3-d]pyrimidin-7-one
• PubChem CID: 155479448
• Molecular Formula: C23H22F4N4O
• Molecular Weight: 446.45 g/mol
• Exact Mass: 446.17
• IUPAC Name: 4-[[(1S)-1-[3-(1,1-difluoroethyl)-2-fluorophenyl]ethyl]amino]-6-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-8-methylpyrido[4,3-d]pyrimidin-7-one
• SMILES: Cc1c(=O)n(C23CC(F)(C2)C3)cc2c(N[C@@H](C)c3cccc(C(C)(F)F)c3F)ncnc12
• InChI: InChI=1S/C23H22F4N4O/c1-12-18-15(7-31(20(12)32)23-8-22(27,9-23)10-23)19(29-11-28-18)30-13(2)14-5-4-6-16(17(14)24)21(3,25)26/h4-7,11,13H,8-10H2,1-3H3,(H,28,29,30)/t13-,22?,23?/m0/s1
• InChIKey: YMJMARPKWPPUAP-FKWSPDBVSA-N
• XLogP: 5.12
• TPSA: 59.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	446.45
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[[(1S)-1-[3-(1,1-difluoroethyl)-2-fluorophenyl]ethyl]amino]-6-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-8-methylpyrido[4,3-d]pyrimidin-7-one?

The IUPAC name of 4-[[(1S)-1-[3-(1,1-difluoroethyl)-2-fluorophenyl]ethyl]amino]-6-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-8-methylpyrido[4,3-d]pyrimidin-7-one (CID 155479448) is 4-[[(1S)-1-[3-(1,1-difluoroethyl)-2-fluorophenyl]ethyl]amino]-6-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-8-methylpyrido[4,3-d]pyrimidin-7-one.

What is the SMILES notation for 4-[[(1S)-1-[3-(1,1-difluoroethyl)-2-fluorophenyl]ethyl]amino]-6-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-8-methylpyrido[4,3-d]pyrimidin-7-one?

The canonical SMILES for 4-[[(1S)-1-[3-(1,1-difluoroethyl)-2-fluorophenyl]ethyl]amino]-6-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-8-methylpyrido[4,3-d]pyrimidin-7-one is Cc1c(=O)n(C23CC(F)(C2)C3)cc2c(N[C@@H](C)c3cccc(C(C)(F)F)c3F)ncnc12.

What is the InChIKey of 4-[[(1S)-1-[3-(1,1-difluoroethyl)-2-fluorophenyl]ethyl]amino]-6-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-8-methylpyrido[4,3-d]pyrimidin-7-one?

The InChIKey is YMJMARPKWPPUAP-FKWSPDBVSA-N. The full InChI is InChI=1S/C23H22F4N4O/c1-12-18-15(7-31(20(12)32)23-8-22(27,9-23)10-23)19(29-11-28-18)30-13(2)14-5-4-6-16(17(14)24)21(3,25)26/h4-7,11,13H,8-10H2,1-3H3,(H,28,29,30)/t13-,22?,23?/m0/s1.

What are the key properties of 4-[[(1S)-1-[3-(1,1-difluoroethyl)-2-fluorophenyl]ethyl]amino]-6-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-8-methylpyrido[4,3-d]pyrimidin-7-one?

4-[[(1S)-1-[3-(1,1-difluoroethyl)-2-fluorophenyl]ethyl]amino]-6-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-8-methylpyrido[4,3-d]pyrimidin-7-one has a molecular weight of 446.45 g/mol, XLogP of 5.12, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(1S)-1-[3-(1,1-difluoroethyl)-2-fluorophenyl]ethyl]amino]-6-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-8-methylpyrido[4,3-d]pyrimidin-7-one is sourced from PubChem (CID 155479448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).