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

C17H20F5N5O2 — CID 59774447

IUPAC1-[(2S)-2-amino-4-oxo-4-[4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butyl]-5,5-difluoropiperidin-2-one
SMILESN[C@@H](CC(=O)N1CCc2c(ncnc2C(F)(F)F)C1)CN1CC(F)(F)CCC1=O
InChIInChI=1S/C17H20F5N5O2/c18-16(19)3-1-13(28)27(8-16)6-10(23)5-14(29)26-4-2-11-12(7-26)24-9-25-15(11)17(20,21)22/h9-10H,1-8,23H2/t10-/m0/s1
InChIKeyVCLHTXJUNLKZBG-JTQLQIEISA-N
MW421.37 g/mol
LogP1.36
Rot. Bonds4

About 1-[(2S)-2-amino-4-oxo-4-[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-[4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butyl]-5,5-difluoropiperidin-2-one (PubChem CID 59774447) has the molecular formula C17H20F5N5O2 and a molecular weight of 421.37 g/mol. Its IUPAC name is 1-[(2S)-2-amino-4-oxo-4-[4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butyl]-5,5-difluoropiperidin-2-one.

Molecular Properties

Compound Name1-[(2S)-2-amino-4-oxo-4-[4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butyl]-5,5-difluoropiperidin-2-one
PubChem CID59774447
Molecular FormulaC17H20F5N5O2
Molecular Weight421.37 g/mol
Exact Mass421.15
IUPAC Name1-[(2S)-2-amino-4-oxo-4-[4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butyl]-5,5-difluoropiperidin-2-one
SMILESN[C@@H](CC(=O)N1CCc2c(ncnc2C(F)(F)F)C1)CN1CC(F)(F)CCC1=O
InChIInChI=1S/C17H20F5N5O2/c18-16(19)3-1-13(28)27(8-16)6-10(23)5-14(29)26-4-2-11-12(7-26)24-9-25-15(11)17(20,21)22/h9-10H,1-8,23H2/t10-/m0/s1
InChIKeyVCLHTXJUNLKZBG-JTQLQIEISA-N
XLogP1.36
TPSA92.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.37
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

1-[(2R)-2-amino-4-[2-tert-butyl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-oxobutyl]-5,5-difluoropiperidin-2-one
CID 66969213
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
1-[(2S)-2-amino-4-oxo-4-[2-(1H-pyrrol-2-yl)-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butyl]-5,5-difluoropiperidin-2-one
CID 11953056
1-[2-amino-4-oxo-4-[3-(1,1,2,2,2-pentafluoroethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butyl]-5,5-difluoropiperidin-2-one
CID 73152040
[(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
tert-butyl N-[(2S)-4-[2-(cyclopropylmethyl)-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-1-(5,5-difluoro-2-oxopiperidin-1-yl)-4-oxobutan-2-yl]carbamate
CID 141305625
tert-butyl N-[(2S)-1-(5,5-difluoro-2-oxopiperidin-1-yl)-4-[2-(2-methoxyethyl)-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-oxobutan-2-yl]carbamate
CID 141305646
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
1-[(2S)-2-amino-4-oxo-4-[2-thiophen-3-yl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butyl]piperidin-2-one
CID 143301882
1-[2-amino-4-[2-(4-fluorophenyl)-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-oxobutyl]-5,5-difluoro-6-hydroxypiperidin-2-one
CID 74927606
1-[(2S)-2-amino-4-[2,4-bis(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-oxobutyl]-4-methylpyrrolidin-2-one
CID 59774462
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-difluoro-6-hydroxypiperidin-2-one;hydrochloride
CID 87481762

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-amino-4-oxo-4-[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-[4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butyl]-5,5-difluoropiperidin-2-one (CID 59774447) is 1-[(2S)-2-amino-4-oxo-4-[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-[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-[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(ncnc2C(F)(F)F)C1)CN1CC(F)(F)CCC1=O.
What is the InChIKey of 1-[(2S)-2-amino-4-oxo-4-[4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butyl]-5,5-difluoropiperidin-2-one?
The InChIKey is VCLHTXJUNLKZBG-JTQLQIEISA-N. The full InChI is InChI=1S/C17H20F5N5O2/c18-16(19)3-1-13(28)27(8-16)6-10(23)5-14(29)26-4-2-11-12(7-26)24-9-25-15(11)17(20,21)22/h9-10H,1-8,23H2/t10-/m0/s1.
What are the key properties of 1-[(2S)-2-amino-4-oxo-4-[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-[4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butyl]-5,5-difluoropiperidin-2-one has a molecular weight of 421.37 g/mol, XLogP of 1.36, 4 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-oxo-4-[4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butyl]-5,5-difluoropiperidin-2-one is sourced from PubChem (CID 59774447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).