2-[2,4,8-trioxo-7-[2-oxo-2-[(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)amino]ethyl]-1H-pyrido[3,4-d]pyrimidin-3-yl]acetic acid

C17H19F3N4O7 — CID 10527442

IUPAC2-[2,4,8-trioxo-7-[2-oxo-2-[(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)amino]ethyl]-1H-pyrido[3,4-d]pyrimidin-3-yl]acetic acid
SMILESCC(C)C(NC(=O)Cn1ccc2c(=O)n(CC(=O)O)c(=O)[nH]c2c1=O)C(O)C(F)(F)F
InChIInChI=1S/C17H19F3N4O7/c1-7(2)11(13(28)17(18,19)20)21-9(25)5-23-4-3-8-12(15(23)30)22-16(31)24(14(8)29)6-10(26)27/h3-4,7,11,13,28H,5-6H2,1-2H3,(H,21,25)(H,22,31)(H,26,27)
InChIKeyXNQNZBAPPLMQLC-UHFFFAOYSA-N
MW448.35 g/mol
LogP-1.00
Rot. Bonds7

About 2-[2,4,8-trioxo-7-[2-oxo-2-[(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)amino]ethyl]-1H-pyrido[3,4-d]pyrimidin-3-yl]acetic acid

2-[2,4,8-trioxo-7-[2-oxo-2-[(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)amino]ethyl]-1H-pyrido[3,4-d]pyrimidin-3-yl]acetic acid (PubChem CID 10527442) has the molecular formula C17H19F3N4O7 and a molecular weight of 448.35 g/mol. Its IUPAC name is 2-[2,4,8-trioxo-7-[2-oxo-2-[(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)amino]ethyl]-1H-pyrido[3,4-d]pyrimidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[2,4,8-trioxo-7-[2-oxo-2-[(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)amino]ethyl]-1H-pyrido[3,4-d]pyrimidin-3-yl]acetic acid
PubChem CID10527442
Molecular FormulaC17H19F3N4O7
Molecular Weight448.35 g/mol
Exact Mass448.12
IUPAC Name2-[2,4,8-trioxo-7-[2-oxo-2-[(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)amino]ethyl]-1H-pyrido[3,4-d]pyrimidin-3-yl]acetic acid
SMILESCC(C)C(NC(=O)Cn1ccc2c(=O)n(CC(=O)O)c(=O)[nH]c2c1=O)C(O)C(F)(F)F
InChIInChI=1S/C17H19F3N4O7/c1-7(2)11(13(28)17(18,19)20)21-9(25)5-23-4-3-8-12(15(23)30)22-16(31)24(14(8)29)6-10(26)27/h3-4,7,11,13,28H,5-6H2,1-2H3,(H,21,25)(H,22,31)(H,26,27)
InChIKeyXNQNZBAPPLMQLC-UHFFFAOYSA-N
XLogP-1.00
TPSA163.49 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.35
LogP ≤ 5-1.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 2-[2,4,8-trioxo-7-[2-oxo-2-[(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)amino]ethyl]-1H-pyrido[3,4-d]pyrimidin-3-yl]acetic acid with MolForge

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Related Compounds

1-oxo-2-[2-oxo-2-[(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)amino]ethyl]-9H-pyrido[3,4-b]indole-8-carboxamide
CID 23193438
2-[3-[2-(benzylamino)-2-oxoethyl]-2,4,8-trioxo-6-phenyl-1H-pyrido[3,4-d]pyrimidin-7-yl]-N-(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)acetamide
CID 10746338
2-[3-[2-(methylamino)-2-oxoethyl]-2,4,8-trioxo-6-phenyl-1H-pyrido[3,4-d]pyrimidin-7-yl]-N-(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)acetamide
CID 11800517
ethyl 1-oxo-2-[2-oxo-2-[(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)amino]ethyl]-9H-pyrido[3,4-b]indole-8-carboxylate
CID 23193437
2-[3-(2-methyl-1-phenylpropan-2-yl)-2,4,8-trioxo-6-phenyl-1H-pyrido[3,4-d]pyrimidin-7-yl]-N-(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)acetamide
CID 10746120
N-[2-[tert-butyl(dimethyl)silyl]oxy-1,1,1-trifluoro-4-methylpentan-3-yl]-2-[3-(2-methyl-1-phenylpropan-2-yl)-2,4,8-trioxo-1H-pyrido[3,4-d]pyrimidin-7-yl]acetamide
CID 10556075
2-[3-(2,2-dimethoxyethyl)-2,4,8-trioxo-6-phenyl-1H-pyrido[3,4-d]pyrimidin-7-yl]-N-(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)acetamide
CID 10506940
methyl N-[2-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)amino]ethyl]-6-phenyl-3-pyridinyl]carbamate
CID 10456684
1-oxo-2-[2-oxo-2-[(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)amino]ethyl]-4,9-dihydro-3H-pyrido[3,4-b]indole-8-carboxylic acid
CID 10048920
4-[2-oxo-2-[[2-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)amino]ethyl]-6-phenyl-3-pyridinyl]amino]ethyl]benzoic acid
CID 22405560
[3-acetyloxy-2-(acetyloxymethyl)-2-[[2-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)amino]ethyl]-6-phenyl-3-pyridinyl]carbamoylamino]propyl] acetate
CID 22405538
benzyl N-[2-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)amino]ethyl]-6-pyridin-3-yl-3-pyridinyl]carbamate
CID 10459716

Frequently Asked Questions

What is the IUPAC name of 2-[2,4,8-trioxo-7-[2-oxo-2-[(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)amino]ethyl]-1H-pyrido[3,4-d]pyrimidin-3-yl]acetic acid?
The IUPAC name of 2-[2,4,8-trioxo-7-[2-oxo-2-[(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)amino]ethyl]-1H-pyrido[3,4-d]pyrimidin-3-yl]acetic acid (CID 10527442) is 2-[2,4,8-trioxo-7-[2-oxo-2-[(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)amino]ethyl]-1H-pyrido[3,4-d]pyrimidin-3-yl]acetic acid.
What is the SMILES notation for 2-[2,4,8-trioxo-7-[2-oxo-2-[(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)amino]ethyl]-1H-pyrido[3,4-d]pyrimidin-3-yl]acetic acid?
The canonical SMILES for 2-[2,4,8-trioxo-7-[2-oxo-2-[(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)amino]ethyl]-1H-pyrido[3,4-d]pyrimidin-3-yl]acetic acid is CC(C)C(NC(=O)Cn1ccc2c(=O)n(CC(=O)O)c(=O)[nH]c2c1=O)C(O)C(F)(F)F.
What is the InChIKey of 2-[2,4,8-trioxo-7-[2-oxo-2-[(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)amino]ethyl]-1H-pyrido[3,4-d]pyrimidin-3-yl]acetic acid?
The InChIKey is XNQNZBAPPLMQLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F3N4O7/c1-7(2)11(13(28)17(18,19)20)21-9(25)5-23-4-3-8-12(15(23)30)22-16(31)24(14(8)29)6-10(26)27/h3-4,7,11,13,28H,5-6H2,1-2H3,(H,21,25)(H,22,31)(H,26,27).
What are the key properties of 2-[2,4,8-trioxo-7-[2-oxo-2-[(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)amino]ethyl]-1H-pyrido[3,4-d]pyrimidin-3-yl]acetic acid?
2-[2,4,8-trioxo-7-[2-oxo-2-[(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)amino]ethyl]-1H-pyrido[3,4-d]pyrimidin-3-yl]acetic acid has a molecular weight of 448.35 g/mol, XLogP of -1.00, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,4,8-trioxo-7-[2-oxo-2-[(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)amino]ethyl]-1H-pyrido[3,4-d]pyrimidin-3-yl]acetic acid is sourced from PubChem (CID 10527442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).