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

C21H22F5N5O2S — CID 11953013

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

1-[(2S)-2-amino-4-oxo-4-[2-thiophen-2-yl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butyl]-5,5-difluoropiperidin-2-one (PubChem CID 11953013) has the molecular formula C21H22F5N5O2S and a molecular weight of 503.50 g/mol. Its IUPAC name is 1-[(2S)-2-amino-4-oxo-4-[2-thiophen-2-yl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butyl]-5,5-difluoropiperidin-2-one.

Molecular Properties

• Compound Name: 1-[(2S)-2-amino-4-oxo-4-[2-thiophen-2-yl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butyl]-5,5-difluoropiperidin-2-one
• PubChem CID: 11953013
• Molecular Formula: C21H22F5N5O2S
• Molecular Weight: 503.50 g/mol
• Exact Mass: 503.14
• IUPAC Name: 1-[(2S)-2-amino-4-oxo-4-[2-thiophen-2-yl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butyl]-5,5-difluoropiperidin-2-one
• SMILES: N[C@@H](CC(=O)N1CCc2c(nc(-c3cccs3)nc2C(F)(F)F)C1)CN1CC(F)(F)CCC1=O
• InChI: InChI=1S/C21H22F5N5O2S/c22-20(23)5-3-16(32)31(11-20)9-12(27)8-17(33)30-6-4-13-14(10-30)28-19(15-2-1-7-34-15)29-18(13)21(24,25)26/h1-2,7,12H,3-6,8-11,27H2/t12-/m0/s1
• InChIKey: QMHRKYQRJCHHMH-LBPRGKRZSA-N
• XLogP: 3.08
• TPSA: 92.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.50
LogP ≤ 5	3.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1-[(2S)-2-amino-4-oxo-4-[2-thiophen-2-yl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butyl]-5,5-difluoropiperidin-2-one (CID 11953013) is 1-[(2S)-2-amino-4-oxo-4-[2-thiophen-2-yl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butyl]-5,5-difluoropiperidin-2-one.

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

The canonical SMILES for 1-[(2S)-2-amino-4-oxo-4-[2-thiophen-2-yl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butyl]-5,5-difluoropiperidin-2-one is N[C@@H](CC(=O)N1CCc2c(nc(-c3cccs3)nc2C(F)(F)F)C1)CN1CC(F)(F)CCC1=O.

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

The InChIKey is QMHRKYQRJCHHMH-LBPRGKRZSA-N. The full InChI is InChI=1S/C21H22F5N5O2S/c22-20(23)5-3-16(32)31(11-20)9-12(27)8-17(33)30-6-4-13-14(10-30)28-19(15-2-1-7-34-15)29-18(13)21(24,25)26/h1-2,7,12H,3-6,8-11,27H2/t12-/m0/s1.

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

1-[(2S)-2-amino-4-oxo-4-[2-thiophen-2-yl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butyl]-5,5-difluoropiperidin-2-one has a molecular weight of 503.50 g/mol, XLogP of 3.08, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S)-2-amino-4-oxo-4-[2-thiophen-2-yl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butyl]-5,5-difluoropiperidin-2-one is sourced from PubChem (CID 11953013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).