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

C23H23F6N5O2 — CID 59774457

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

1-[(2S)-2-amino-4-[2-(4-fluorophenyl)-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-oxobutyl]-5,5-difluoropiperidin-2-one (PubChem CID 59774457) has the molecular formula C23H23F6N5O2 and a molecular weight of 515.46 g/mol. Its IUPAC name is 1-[(2S)-2-amino-4-[2-(4-fluorophenyl)-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-oxobutyl]-5,5-difluoropiperidin-2-one.

Molecular Properties

• Compound Name: 1-[(2S)-2-amino-4-[2-(4-fluorophenyl)-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-oxobutyl]-5,5-difluoropiperidin-2-one
• PubChem CID: 59774457
• Molecular Formula: C23H23F6N5O2
• Molecular Weight: 515.46 g/mol
• Exact Mass: 515.18
• IUPAC Name: 1-[(2S)-2-amino-4-[2-(4-fluorophenyl)-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-oxobutyl]-5,5-difluoropiperidin-2-one
• SMILES: N[C@@H](CC(=O)N1CCc2c(nc(-c3ccc(F)cc3)nc2C(F)(F)F)C1)CN1CC(F)(F)CCC1=O
• InChI: InChI=1S/C23H23F6N5O2/c24-14-3-1-13(2-4-14)21-31-17-11-33(8-6-16(17)20(32-21)23(27,28)29)19(36)9-15(30)10-34-12-22(25,26)7-5-18(34)35/h1-4,15H,5-12,30H2/t15-/m0/s1
• InChIKey: YPPVVLJWFHNYQP-HNNXBMFYSA-N
• XLogP: 3.16
• TPSA: 92.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.46
LogP ≤ 5	3.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 1-[(2S)-2-amino-4-[2-(4-fluorophenyl)-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-oxobutyl]-5,5-difluoropiperidin-2-one (CID 59774457) is 1-[(2S)-2-amino-4-[2-(4-fluorophenyl)-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-oxobutyl]-5,5-difluoropiperidin-2-one.

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

The canonical SMILES for 1-[(2S)-2-amino-4-[2-(4-fluorophenyl)-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-oxobutyl]-5,5-difluoropiperidin-2-one is N[C@@H](CC(=O)N1CCc2c(nc(-c3ccc(F)cc3)nc2C(F)(F)F)C1)CN1CC(F)(F)CCC1=O.

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

The InChIKey is YPPVVLJWFHNYQP-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H23F6N5O2/c24-14-3-1-13(2-4-14)21-31-17-11-33(8-6-16(17)20(32-21)23(27,28)29)19(36)9-15(30)10-34-12-22(25,26)7-5-18(34)35/h1-4,15H,5-12,30H2/t15-/m0/s1.

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

1-[(2S)-2-amino-4-[2-(4-fluorophenyl)-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-oxobutyl]-5,5-difluoropiperidin-2-one has a molecular weight of 515.46 g/mol, XLogP of 3.16, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S)-2-amino-4-[2-(4-fluorophenyl)-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-oxobutyl]-5,5-difluoropiperidin-2-one is sourced from PubChem (CID 59774457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).