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

C21H28F5N5O2 — CID 66969213

IUPAC1-[(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
SMILESCC(C)(C)c1nc2c(c(C(F)(F)F)n1)CCN(C(=O)C[C@@H](N)CN1CC(F)(F)CCC1=O)C2
InChIInChI=1S/C21H28F5N5O2/c1-19(2,3)18-28-14-10-30(7-5-13(14)17(29-18)21(24,25)26)16(33)8-12(27)9-31-11-20(22,23)6-4-15(31)32/h12H,4-11,27H2,1-3H3/t12-/m1/s1
InChIKeyYNCSNVHJFUYMHX-GFCCVEGCSA-N
MW477.48 g/mol
LogP2.65
Rot. Bonds4

About 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

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 (PubChem CID 66969213) has the molecular formula C21H28F5N5O2 and a molecular weight of 477.48 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID66969213
Molecular FormulaC21H28F5N5O2
Molecular Weight477.48 g/mol
Exact Mass477.22
IUPAC Name1-[(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
SMILESCC(C)(C)c1nc2c(c(C(F)(F)F)n1)CCN(C(=O)C[C@@H](N)CN1CC(F)(F)CCC1=O)C2
InChIInChI=1S/C21H28F5N5O2/c1-19(2,3)18-28-14-10-30(7-5-13(14)17(29-18)21(24,25)26)16(33)8-12(27)9-31-11-20(22,23)6-4-15(31)32/h12H,4-11,27H2,1-3H3/t12-/m1/s1
InChIKeyYNCSNVHJFUYMHX-GFCCVEGCSA-N
XLogP2.65
TPSA92.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.48
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

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-[4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butyl]-5,5-difluoropiperidin-2-one
CID 59774447
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-[(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
(5R)-1-[(2R)-2-amino-4-oxo-4-[2-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butyl]-5-methylpiperidin-2-one
CID 87219667
4-[(2S)-2-amino-4-[2,4-bis(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-oxobutyl]-6-methylmorpholin-3-one
CID 87219730
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
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
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
[(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
(3S)-3-amino-1-[2,4-bis(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-(2-hydroxy-4-methylpyrrol-1-yl)butan-1-one
CID 91169253
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)c1nc2c(c(C(F)(F)F)n1)CCN(C(=O)C[C@@H](N)CN1CC(F)(F)CCC1=O)C2.
What is the InChIKey of 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?
The InChIKey is YNCSNVHJFUYMHX-GFCCVEGCSA-N. The full InChI is InChI=1S/C21H28F5N5O2/c1-19(2,3)18-28-14-10-30(7-5-13(14)17(29-18)21(24,25)26)16(33)8-12(27)9-31-11-20(22,23)6-4-15(31)32/h12H,4-11,27H2,1-3H3/t12-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 477.48 g/mol, XLogP of 2.65, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 66969213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).