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

C20H27F4N5O3 — CID 59550098

IUPAC1-[(2S)-2-amino-4-oxo-4-[2-propyl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butyl]-5-fluoro-6-hydroxypiperidin-2-one
SMILESCCCc1nc2c(c(C(F)(F)F)n1)CCN(C(=O)C[C@H](N)CN1C(=O)CCC(F)C1O)C2
InChIInChI=1S/C20H27F4N5O3/c1-2-3-15-26-14-10-28(7-6-12(14)18(27-15)20(22,23)24)17(31)8-11(25)9-29-16(30)5-4-13(21)19(29)32/h11,13,19,32H,2-10,25H2,1H3/t11-,13?,19?/m0/s1
InChIKeyUZRFJLLICAFQHT-NVAANYKZSA-N
MW461.46 g/mol
LogP1.33
Rot. Bonds6

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

1-[(2S)-2-amino-4-oxo-4-[2-propyl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butyl]-5-fluoro-6-hydroxypiperidin-2-one (PubChem CID 59550098) has the molecular formula C20H27F4N5O3 and a molecular weight of 461.46 g/mol. Its IUPAC name is 1-[(2S)-2-amino-4-oxo-4-[2-propyl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butyl]-5-fluoro-6-hydroxypiperidin-2-one.

Molecular Properties

Compound Name1-[(2S)-2-amino-4-oxo-4-[2-propyl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butyl]-5-fluoro-6-hydroxypiperidin-2-one
PubChem CID59550098
Molecular FormulaC20H27F4N5O3
Molecular Weight461.46 g/mol
Exact Mass461.21
IUPAC Name1-[(2S)-2-amino-4-oxo-4-[2-propyl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butyl]-5-fluoro-6-hydroxypiperidin-2-one
SMILESCCCc1nc2c(c(C(F)(F)F)n1)CCN(C(=O)C[C@H](N)CN1C(=O)CCC(F)C1O)C2
InChIInChI=1S/C20H27F4N5O3/c1-2-3-15-26-14-10-28(7-6-12(14)18(27-15)20(22,23)24)17(31)8-11(25)9-29-16(30)5-4-13(21)19(29)32/h11,13,19,32H,2-10,25H2,1H3/t11-,13?,19?/m0/s1
InChIKeyUZRFJLLICAFQHT-NVAANYKZSA-N
XLogP1.33
TPSA112.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.46
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-amino-4-oxo-4-[2-propyl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butyl]-5-fluoro-6-hydroxypiperidin-2-one?
The IUPAC name of 1-[(2S)-2-amino-4-oxo-4-[2-propyl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butyl]-5-fluoro-6-hydroxypiperidin-2-one (CID 59550098) is 1-[(2S)-2-amino-4-oxo-4-[2-propyl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butyl]-5-fluoro-6-hydroxypiperidin-2-one.
What is the SMILES notation for 1-[(2S)-2-amino-4-oxo-4-[2-propyl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butyl]-5-fluoro-6-hydroxypiperidin-2-one?
The canonical SMILES for 1-[(2S)-2-amino-4-oxo-4-[2-propyl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butyl]-5-fluoro-6-hydroxypiperidin-2-one is CCCc1nc2c(c(C(F)(F)F)n1)CCN(C(=O)C[C@H](N)CN1C(=O)CCC(F)C1O)C2.
What is the InChIKey of 1-[(2S)-2-amino-4-oxo-4-[2-propyl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butyl]-5-fluoro-6-hydroxypiperidin-2-one?
The InChIKey is UZRFJLLICAFQHT-NVAANYKZSA-N. The full InChI is InChI=1S/C20H27F4N5O3/c1-2-3-15-26-14-10-28(7-6-12(14)18(27-15)20(22,23)24)17(31)8-11(25)9-29-16(30)5-4-13(21)19(29)32/h11,13,19,32H,2-10,25H2,1H3/t11-,13?,19?/m0/s1.
What are the key properties of 1-[(2S)-2-amino-4-oxo-4-[2-propyl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butyl]-5-fluoro-6-hydroxypiperidin-2-one?
1-[(2S)-2-amino-4-oxo-4-[2-propyl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butyl]-5-fluoro-6-hydroxypiperidin-2-one has a molecular weight of 461.46 g/mol, XLogP of 1.33, 6 rotatable bonds, 2 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-propyl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butyl]-5-fluoro-6-hydroxypiperidin-2-one is sourced from PubChem (CID 59550098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).