1-[(2R)-2-amino-4-oxo-4-[2-propyl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butyl]-5,5-difluoro-6-hydroxypiperidin-2-one;hydrochloride

C20H27ClF5N5O3 — CID 87480917

About 1-[(2R)-2-amino-4-oxo-4-[2-propyl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butyl]-5,5-difluoro-6-hydroxypiperidin-2-one;hydrochloride

1-[(2R)-2-amino-4-oxo-4-[2-propyl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butyl]-5,5-difluoro-6-hydroxypiperidin-2-one;hydrochloride (PubChem CID 87480917) has the molecular formula C20H27ClF5N5O3 and a molecular weight of 515.91 g/mol. Its IUPAC name is 1-[(2R)-2-amino-4-oxo-4-[2-propyl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butyl]-5,5-difluoro-6-hydroxypiperidin-2-one;hydrochloride.

Molecular Properties

• Compound Name: 1-[(2R)-2-amino-4-oxo-4-[2-propyl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butyl]-5,5-difluoro-6-hydroxypiperidin-2-one;hydrochloride
• PubChem CID: 87480917
• Molecular Formula: C20H27ClF5N5O3
• Molecular Weight: 515.91 g/mol
• Exact Mass: 515.17
• IUPAC Name: 1-[(2R)-2-amino-4-oxo-4-[2-propyl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butyl]-5,5-difluoro-6-hydroxypiperidin-2-one;hydrochloride
• SMILES: CCCc1nc2c(c(C(F)(F)F)n1)CCN(C(=O)C[C@@H](N)CN1C(=O)CCC(F)(F)C1O)C2.Cl
• InChI: InChI=1S/C20H26F5N5O3.ClH/c1-2-3-14-27-13-10-29(7-5-12(13)17(28-14)20(23,24)25)16(32)8-11(26)9-30-15(31)4-6-19(21,22)18(30)33;/h11,18,33H,2-10,26H2,1H3;1H/t11-,18?;/m1./s1
• InChIKey: XJOFWJXECUETRE-QPSJMSKFSA-N
• XLogP: 2.05
• TPSA: 112.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.91
LogP ≤ 5	2.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1-[(2R)-2-amino-4-oxo-4-[2-propyl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butyl]-5,5-difluoro-6-hydroxypiperidin-2-one;hydrochloride (CID 87480917) is 1-[(2R)-2-amino-4-oxo-4-[2-propyl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butyl]-5,5-difluoro-6-hydroxypiperidin-2-one;hydrochloride.

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

The canonical SMILES for 1-[(2R)-2-amino-4-oxo-4-[2-propyl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butyl]-5,5-difluoro-6-hydroxypiperidin-2-one;hydrochloride is CCCc1nc2c(c(C(F)(F)F)n1)CCN(C(=O)C[C@@H](N)CN1C(=O)CCC(F)(F)C1O)C2.Cl.

What is the InChIKey of 1-[(2R)-2-amino-4-oxo-4-[2-propyl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butyl]-5,5-difluoro-6-hydroxypiperidin-2-one;hydrochloride?

The InChIKey is XJOFWJXECUETRE-QPSJMSKFSA-N. The full InChI is InChI=1S/C20H26F5N5O3.ClH/c1-2-3-14-27-13-10-29(7-5-12(13)17(28-14)20(23,24)25)16(32)8-11(26)9-30-15(31)4-6-19(21,22)18(30)33;/h11,18,33H,2-10,26H2,1H3;1H/t11-,18?;/m1./s1.

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

1-[(2R)-2-amino-4-oxo-4-[2-propyl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butyl]-5,5-difluoro-6-hydroxypiperidin-2-one;hydrochloride has a molecular weight of 515.91 g/mol, XLogP of 2.05, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R)-2-amino-4-oxo-4-[2-propyl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butyl]-5,5-difluoro-6-hydroxypiperidin-2-one;hydrochloride is sourced from PubChem (CID 87480917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).