tert-butyl 2-[[4-hydroxy-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-6,8-dihydro-5H-pyrano[3,4-b]pyridine-3-carbonyl]amino]acetate

C23H25F3N2O6 — CID 118978381

IUPACtert-butyl 2-[[4-hydroxy-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-6,8-dihydro-5H-pyrano[3,4-b]pyridine-3-carbonyl]amino]acetate
SMILESCC(C)(C)OC(=O)CNC(=O)c1c(O)c2c(n(Cc3ccc(C(F)(F)F)cc3)c1=O)COCC2
InChIInChI=1S/C23H25F3N2O6/c1-22(2,3)34-17(29)10-27-20(31)18-19(30)15-8-9-33-12-16(15)28(21(18)32)11-13-4-6-14(7-5-13)23(24,25)26/h4-7,30H,8-12H2,1-3H3,(H,27,31)
InChIKeyKRCSUIGDNNPKPY-UHFFFAOYSA-N
MW482.46 g/mol
LogP2.77
Rot. Bonds5

About tert-butyl 2-[[4-hydroxy-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-6,8-dihydro-5H-pyrano[3,4-b]pyridine-3-carbonyl]amino]acetate

tert-butyl 2-[[4-hydroxy-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-6,8-dihydro-5H-pyrano[3,4-b]pyridine-3-carbonyl]amino]acetate (PubChem CID 118978381) has the molecular formula C23H25F3N2O6 and a molecular weight of 482.46 g/mol. Its IUPAC name is tert-butyl 2-[[4-hydroxy-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-6,8-dihydro-5H-pyrano[3,4-b]pyridine-3-carbonyl]amino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[[4-hydroxy-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-6,8-dihydro-5H-pyrano[3,4-b]pyridine-3-carbonyl]amino]acetate
PubChem CID118978381
Molecular FormulaC23H25F3N2O6
Molecular Weight482.46 g/mol
Exact Mass482.17
IUPAC Nametert-butyl 2-[[4-hydroxy-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-6,8-dihydro-5H-pyrano[3,4-b]pyridine-3-carbonyl]amino]acetate
SMILESCC(C)(C)OC(=O)CNC(=O)c1c(O)c2c(n(Cc3ccc(C(F)(F)F)cc3)c1=O)COCC2
InChIInChI=1S/C23H25F3N2O6/c1-22(2,3)34-17(29)10-27-20(31)18-19(30)15-8-9-33-12-16(15)28(21(18)32)11-13-4-6-14(7-5-13)23(24,25)26/h4-7,30H,8-12H2,1-3H3,(H,27,31)
InChIKeyKRCSUIGDNNPKPY-UHFFFAOYSA-N
XLogP2.77
TPSA106.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.46
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze tert-butyl 2-[[4-hydroxy-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-6,8-dihydro-5H-pyrano[3,4-b]pyridine-3-carbonyl]amino]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[4-hydroxy-1-[[4-(2-hydroxypropan-2-yl)phenyl]methyl]-2-oxo-7,8-dihydro-5H-pyrano[4,3-b]pyridine-3-carbonyl]amino]acetic acid
CID 118978318
tert-butyl 2-[[4-hydroxy-2-oxo-1-[(2,4,5-trifluorophenyl)methyl]-7,8-dihydro-5H-pyrano[4,3-b]pyridine-3-carbonyl]amino]acetate
CID 130337746
ethyl 4-hydroxy-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-5H-pyrano[4,3-b]pyridine-3-carboxylate
CID 118978301
tert-butyl 2-[[1-[(4-bromophenyl)methyl]-4-hydroxy-2-oxo-5,7-dihydrothieno[3,4-b]pyridine-3-carbonyl]amino]acetate
CID 86649740
tert-butyl 2-[[4-hydroxy-2-oxo-1-[(4-phenylphenyl)methyl]-6,7-dihydro-5H-pyrrolo[3,4-b]pyridine-3-carbonyl]amino]acetate
CID 66850854
1-[(3,4-difluorophenyl)methyl]-4-hydroxy-2-oxo-N-(2-oxoethyl)-6,8-dihydro-5H-pyrano[3,4-b]pyridine-3-carboxamide
CID 155440127
2-[[1-[(4-chloro-2-fluorophenyl)methyl]-4-hydroxy-2-oxo-6,8-dihydro-5H-pyrano[3,4-b]pyridine-3-carbonyl]amino]acetic acid
CID 118978344
2-[[4-hydroxy-2-oxo-1-[[5-(trifluoromethyl)pyrimidin-2-yl]methyl]-5,7-dihydrofuro[3,4-b]pyridine-3-carbonyl]amino]acetic acid
CID 118981525
2-[[6-(3-cyanopyridin-1-ium-2-yl)-4-hydroxy-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]acetic acid
CID 58102820
tert-butyl 2-[[10-hydroxy-7-methyl-12-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl]amino]acetate
CID 130297326
tert-butyl 2-[[10-hydroxy-12-oxo-3-[4-(trifluoromethyl)phenyl]-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carbonyl]amino]acetate
CID 118982307
2-[[1-[(4-cyano-3-fluorophenyl)methyl]-4-hydroxy-2-oxo-7,8-dihydro-5H-pyrano[4,3-b]pyridine-3-carbonyl]amino]acetic acid
CID 118978361

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[4-hydroxy-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-6,8-dihydro-5H-pyrano[3,4-b]pyridine-3-carbonyl]amino]acetate?
The IUPAC name of tert-butyl 2-[[4-hydroxy-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-6,8-dihydro-5H-pyrano[3,4-b]pyridine-3-carbonyl]amino]acetate (CID 118978381) is tert-butyl 2-[[4-hydroxy-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-6,8-dihydro-5H-pyrano[3,4-b]pyridine-3-carbonyl]amino]acetate.
What is the SMILES notation for tert-butyl 2-[[4-hydroxy-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-6,8-dihydro-5H-pyrano[3,4-b]pyridine-3-carbonyl]amino]acetate?
The canonical SMILES for tert-butyl 2-[[4-hydroxy-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-6,8-dihydro-5H-pyrano[3,4-b]pyridine-3-carbonyl]amino]acetate is CC(C)(C)OC(=O)CNC(=O)c1c(O)c2c(n(Cc3ccc(C(F)(F)F)cc3)c1=O)COCC2.
What is the InChIKey of tert-butyl 2-[[4-hydroxy-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-6,8-dihydro-5H-pyrano[3,4-b]pyridine-3-carbonyl]amino]acetate?
The InChIKey is KRCSUIGDNNPKPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F3N2O6/c1-22(2,3)34-17(29)10-27-20(31)18-19(30)15-8-9-33-12-16(15)28(21(18)32)11-13-4-6-14(7-5-13)23(24,25)26/h4-7,30H,8-12H2,1-3H3,(H,27,31).
What are the key properties of tert-butyl 2-[[4-hydroxy-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-6,8-dihydro-5H-pyrano[3,4-b]pyridine-3-carbonyl]amino]acetate?
tert-butyl 2-[[4-hydroxy-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-6,8-dihydro-5H-pyrano[3,4-b]pyridine-3-carbonyl]amino]acetate has a molecular weight of 482.46 g/mol, XLogP of 2.77, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[4-hydroxy-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-6,8-dihydro-5H-pyrano[3,4-b]pyridine-3-carbonyl]amino]acetate is sourced from PubChem (CID 118978381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).