1-[2-amino-4-[2-(4-fluorophenyl)-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-oxobutyl]-5,5-difluoro-6-hydroxypiperidin-2-one

C23H23F6N5O3 — CID 74927606

About 1-[2-amino-4-[2-(4-fluorophenyl)-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-oxobutyl]-5,5-difluoro-6-hydroxypiperidin-2-one

1-[2-amino-4-[2-(4-fluorophenyl)-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-oxobutyl]-5,5-difluoro-6-hydroxypiperidin-2-one (PubChem CID 74927606) has the molecular formula C23H23F6N5O3 and a molecular weight of 531.46 g/mol. Its IUPAC name is 1-[2-amino-4-[2-(4-fluorophenyl)-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-oxobutyl]-5,5-difluoro-6-hydroxypiperidin-2-one.

Molecular Properties

• Compound Name: 1-[2-amino-4-[2-(4-fluorophenyl)-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-oxobutyl]-5,5-difluoro-6-hydroxypiperidin-2-one
• PubChem CID: 74927606
• Molecular Formula: C23H23F6N5O3
• Molecular Weight: 531.46 g/mol
• Exact Mass: 531.17
• IUPAC Name: 1-[2-amino-4-[2-(4-fluorophenyl)-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-oxobutyl]-5,5-difluoro-6-hydroxypiperidin-2-one
• SMILES: NC(CC(=O)N1CCc2c(nc(-c3ccc(F)cc3)nc2C(F)(F)F)C1)CN1C(=O)CCC(F)(F)C1O
• InChI: InChI=1S/C23H23F6N5O3/c24-13-3-1-12(2-4-13)20-31-16-11-33(8-6-15(16)19(32-20)23(27,28)29)18(36)9-14(30)10-34-17(35)5-7-22(25,26)21(34)37/h1-4,14,21,37H,5-11,30H2
• InChIKey: WRAFEJUBPSXFSJ-UHFFFAOYSA-N
• XLogP: 2.48
• TPSA: 112.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.46
LogP ≤ 5	2.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[2-amino-4-[2-(4-fluorophenyl)-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-oxobutyl]-5,5-difluoro-6-hydroxypiperidin-2-one?

The IUPAC name of 1-[2-amino-4-[2-(4-fluorophenyl)-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-oxobutyl]-5,5-difluoro-6-hydroxypiperidin-2-one (CID 74927606) is 1-[2-amino-4-[2-(4-fluorophenyl)-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-oxobutyl]-5,5-difluoro-6-hydroxypiperidin-2-one.

What is the SMILES notation for 1-[2-amino-4-[2-(4-fluorophenyl)-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-oxobutyl]-5,5-difluoro-6-hydroxypiperidin-2-one?

The canonical SMILES for 1-[2-amino-4-[2-(4-fluorophenyl)-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-oxobutyl]-5,5-difluoro-6-hydroxypiperidin-2-one is NC(CC(=O)N1CCc2c(nc(-c3ccc(F)cc3)nc2C(F)(F)F)C1)CN1C(=O)CCC(F)(F)C1O.

What is the InChIKey of 1-[2-amino-4-[2-(4-fluorophenyl)-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-oxobutyl]-5,5-difluoro-6-hydroxypiperidin-2-one?

The InChIKey is WRAFEJUBPSXFSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F6N5O3/c24-13-3-1-12(2-4-13)20-31-16-11-33(8-6-15(16)19(32-20)23(27,28)29)18(36)9-14(30)10-34-17(35)5-7-22(25,26)21(34)37/h1-4,14,21,37H,5-11,30H2.

What are the key properties of 1-[2-amino-4-[2-(4-fluorophenyl)-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-oxobutyl]-5,5-difluoro-6-hydroxypiperidin-2-one?

1-[2-amino-4-[2-(4-fluorophenyl)-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-oxobutyl]-5,5-difluoro-6-hydroxypiperidin-2-one has a molecular weight of 531.46 g/mol, XLogP of 2.48, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-amino-4-[2-(4-fluorophenyl)-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-oxobutyl]-5,5-difluoro-6-hydroxypiperidin-2-one is sourced from PubChem (CID 74927606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).