4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-(4-fluoro-2-bicyclo[2.2.0]hexanyl)-8-methylpyrido[4,3-d]pyrimidin-7-one

C23H22F4N4O — CID 170065837

About 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-(4-fluoro-2-bicyclo[2.2.0]hexanyl)-8-methylpyrido[4,3-d]pyrimidin-7-one

4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-(4-fluoro-2-bicyclo[2.2.0]hexanyl)-8-methylpyrido[4,3-d]pyrimidin-7-one (PubChem CID 170065837) has the molecular formula C23H22F4N4O and a molecular weight of 446.45 g/mol. Its IUPAC name is 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-(4-fluoro-2-bicyclo[2.2.0]hexanyl)-8-methylpyrido[4,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-(4-fluoro-2-bicyclo[2.2.0]hexanyl)-8-methylpyrido[4,3-d]pyrimidin-7-one
• PubChem CID: 170065837
• Molecular Formula: C23H22F4N4O
• Molecular Weight: 446.45 g/mol
• Exact Mass: 446.17
• IUPAC Name: 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-(4-fluoro-2-bicyclo[2.2.0]hexanyl)-8-methylpyrido[4,3-d]pyrimidin-7-one
• SMILES: Cc1c(=O)n(C2CC3(F)CCC23)cc2c(N[C@H](C)c3cccc(C(F)F)c3F)ncnc12
• InChI: InChI=1S/C23H22F4N4O/c1-11-19-15(9-31(22(11)32)17-8-23(27)7-6-16(17)23)21(29-10-28-19)30-12(2)13-4-3-5-14(18(13)24)20(25)26/h3-5,9-10,12,16-17,20H,6-8H2,1-2H3,(H,28,29,30)/t12-,16?,17?,23?/m1/s1
• InChIKey: RKGGBEHTOBBFTR-REMFCEJKSA-N
• XLogP: 5.41
• 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	5.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-(4-fluoro-2-bicyclo[2.2.0]hexanyl)-8-methylpyrido[4,3-d]pyrimidin-7-one?

The IUPAC name of 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-(4-fluoro-2-bicyclo[2.2.0]hexanyl)-8-methylpyrido[4,3-d]pyrimidin-7-one (CID 170065837) is 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-(4-fluoro-2-bicyclo[2.2.0]hexanyl)-8-methylpyrido[4,3-d]pyrimidin-7-one.

What is the SMILES notation for 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-(4-fluoro-2-bicyclo[2.2.0]hexanyl)-8-methylpyrido[4,3-d]pyrimidin-7-one?

The canonical SMILES for 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-(4-fluoro-2-bicyclo[2.2.0]hexanyl)-8-methylpyrido[4,3-d]pyrimidin-7-one is Cc1c(=O)n(C2CC3(F)CCC23)cc2c(N[C@H](C)c3cccc(C(F)F)c3F)ncnc12.

What is the InChIKey of 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-(4-fluoro-2-bicyclo[2.2.0]hexanyl)-8-methylpyrido[4,3-d]pyrimidin-7-one?

The InChIKey is RKGGBEHTOBBFTR-REMFCEJKSA-N. The full InChI is InChI=1S/C23H22F4N4O/c1-11-19-15(9-31(22(11)32)17-8-23(27)7-6-16(17)23)21(29-10-28-19)30-12(2)13-4-3-5-14(18(13)24)20(25)26/h3-5,9-10,12,16-17,20H,6-8H2,1-2H3,(H,28,29,30)/t12-,16?,17?,23?/m1/s1.

What are the key properties of 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-(4-fluoro-2-bicyclo[2.2.0]hexanyl)-8-methylpyrido[4,3-d]pyrimidin-7-one?

4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-(4-fluoro-2-bicyclo[2.2.0]hexanyl)-8-methylpyrido[4,3-d]pyrimidin-7-one has a molecular weight of 446.45 g/mol, XLogP of 5.41, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-(4-fluoro-2-bicyclo[2.2.0]hexanyl)-8-methylpyrido[4,3-d]pyrimidin-7-one is sourced from PubChem (CID 170065837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).