[(2S)-1-(5,5-difluoro-2-oxopiperidin-1-yl)-4-oxo-4-[2-pyridin-3-yl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butan-2-yl]carbamic acid

C23H23F5N6O4 — CID 69294601

About [(2S)-1-(5,5-difluoro-2-oxopiperidin-1-yl)-4-oxo-4-[2-pyridin-3-yl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butan-2-yl]carbamic acid

[(2S)-1-(5,5-difluoro-2-oxopiperidin-1-yl)-4-oxo-4-[2-pyridin-3-yl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butan-2-yl]carbamic acid (PubChem CID 69294601) has the molecular formula C23H23F5N6O4 and a molecular weight of 542.47 g/mol. Its IUPAC name is [(2S)-1-(5,5-difluoro-2-oxopiperidin-1-yl)-4-oxo-4-[2-pyridin-3-yl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butan-2-yl]carbamic acid.

Molecular Properties

• Compound Name: [(2S)-1-(5,5-difluoro-2-oxopiperidin-1-yl)-4-oxo-4-[2-pyridin-3-yl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butan-2-yl]carbamic acid
• PubChem CID: 69294601
• Molecular Formula: C23H23F5N6O4
• Molecular Weight: 542.47 g/mol
• Exact Mass: 542.17
• IUPAC Name: [(2S)-1-(5,5-difluoro-2-oxopiperidin-1-yl)-4-oxo-4-[2-pyridin-3-yl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butan-2-yl]carbamic acid
• SMILES: O=C(O)N[C@@H](CC(=O)N1CCc2c(nc(-c3cccnc3)nc2C(F)(F)F)C1)CN1CC(F)(F)CCC1=O
• InChI: InChI=1S/C23H23F5N6O4/c24-22(25)5-3-17(35)34(12-22)10-14(30-21(37)38)8-18(36)33-7-4-15-16(11-33)31-20(13-2-1-6-29-9-13)32-19(15)23(26,27)28/h1-2,6,9,14,30H,3-5,7-8,10-12H2,(H,37,38)/t14-/m0/s1
• InChIKey: JMYRKXAFHYKYJN-AWEZNQCLSA-N
• XLogP: 2.73
• TPSA: 128.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.47
LogP ≤ 5	2.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(5,5-difluoro-2-oxopiperidin-1-yl)-4-oxo-4-[2-pyridin-3-yl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butan-2-yl]carbamic acid?

The IUPAC name of [(2S)-1-(5,5-difluoro-2-oxopiperidin-1-yl)-4-oxo-4-[2-pyridin-3-yl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butan-2-yl]carbamic acid (CID 69294601) is [(2S)-1-(5,5-difluoro-2-oxopiperidin-1-yl)-4-oxo-4-[2-pyridin-3-yl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butan-2-yl]carbamic acid.

What is the SMILES notation for [(2S)-1-(5,5-difluoro-2-oxopiperidin-1-yl)-4-oxo-4-[2-pyridin-3-yl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butan-2-yl]carbamic acid?

The canonical SMILES for [(2S)-1-(5,5-difluoro-2-oxopiperidin-1-yl)-4-oxo-4-[2-pyridin-3-yl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butan-2-yl]carbamic acid is O=C(O)N[C@@H](CC(=O)N1CCc2c(nc(-c3cccnc3)nc2C(F)(F)F)C1)CN1CC(F)(F)CCC1=O.

What is the InChIKey of [(2S)-1-(5,5-difluoro-2-oxopiperidin-1-yl)-4-oxo-4-[2-pyridin-3-yl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butan-2-yl]carbamic acid?

The InChIKey is JMYRKXAFHYKYJN-AWEZNQCLSA-N. The full InChI is InChI=1S/C23H23F5N6O4/c24-22(25)5-3-17(35)34(12-22)10-14(30-21(37)38)8-18(36)33-7-4-15-16(11-33)31-20(13-2-1-6-29-9-13)32-19(15)23(26,27)28/h1-2,6,9,14,30H,3-5,7-8,10-12H2,(H,37,38)/t14-/m0/s1.

What are the key properties of [(2S)-1-(5,5-difluoro-2-oxopiperidin-1-yl)-4-oxo-4-[2-pyridin-3-yl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butan-2-yl]carbamic acid?

[(2S)-1-(5,5-difluoro-2-oxopiperidin-1-yl)-4-oxo-4-[2-pyridin-3-yl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butan-2-yl]carbamic acid has a molecular weight of 542.47 g/mol, XLogP of 2.73, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-(5,5-difluoro-2-oxopiperidin-1-yl)-4-oxo-4-[2-pyridin-3-yl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butan-2-yl]carbamic acid is sourced from PubChem (CID 69294601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).