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

C21H23ClF5N5O3S — CID 87479540

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

1-[2-amino-4-oxo-4-[2-thiophen-3-yl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butyl]-5,5-difluoro-6-hydroxypiperidin-2-one;hydrochloride (PubChem CID 87479540) has the molecular formula C21H23ClF5N5O3S and a molecular weight of 555.96 g/mol. Its IUPAC name is 1-[2-amino-4-oxo-4-[2-thiophen-3-yl-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-[2-amino-4-oxo-4-[2-thiophen-3-yl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butyl]-5,5-difluoro-6-hydroxypiperidin-2-one;hydrochloride
• PubChem CID: 87479540
• Molecular Formula: C21H23ClF5N5O3S
• Molecular Weight: 555.96 g/mol
• Exact Mass: 555.11
• IUPAC Name: 1-[2-amino-4-oxo-4-[2-thiophen-3-yl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butyl]-5,5-difluoro-6-hydroxypiperidin-2-one;hydrochloride
• SMILES: Cl.NC(CC(=O)N1CCc2c(nc(-c3ccsc3)nc2C(F)(F)F)C1)CN1C(=O)CCC(F)(F)C1O
• InChI: InChI=1S/C21H22F5N5O3S.ClH/c22-20(23)4-1-15(32)31(19(20)34)8-12(27)7-16(33)30-5-2-13-14(9-30)28-18(11-3-6-35-10-11)29-17(13)21(24,25)26;/h3,6,10,12,19,34H,1-2,4-5,7-9,27H2;1H
• InChIKey: UNHVIZYFFWPNMG-UHFFFAOYSA-N
• XLogP: 2.82
• TPSA: 112.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.96
LogP ≤ 5	2.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[2-amino-4-oxo-4-[2-thiophen-3-yl-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-[2-amino-4-oxo-4-[2-thiophen-3-yl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butyl]-5,5-difluoro-6-hydroxypiperidin-2-one;hydrochloride (CID 87479540) is 1-[2-amino-4-oxo-4-[2-thiophen-3-yl-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-[2-amino-4-oxo-4-[2-thiophen-3-yl-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-[2-amino-4-oxo-4-[2-thiophen-3-yl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butyl]-5,5-difluoro-6-hydroxypiperidin-2-one;hydrochloride is Cl.NC(CC(=O)N1CCc2c(nc(-c3ccsc3)nc2C(F)(F)F)C1)CN1C(=O)CCC(F)(F)C1O.

What is the InChIKey of 1-[2-amino-4-oxo-4-[2-thiophen-3-yl-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 UNHVIZYFFWPNMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F5N5O3S.ClH/c22-20(23)4-1-15(32)31(19(20)34)8-12(27)7-16(33)30-5-2-13-14(9-30)28-18(11-3-6-35-10-11)29-17(13)21(24,25)26;/h3,6,10,12,19,34H,1-2,4-5,7-9,27H2;1H.

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

1-[2-amino-4-oxo-4-[2-thiophen-3-yl-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 555.96 g/mol, XLogP of 2.82, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-amino-4-oxo-4-[2-thiophen-3-yl-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 87479540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).