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

C19H16FN3O6 — CID 118978361

IUPAC2-[[1-[(4-cyano-3-fluorophenyl)methyl]-4-hydroxy-2-oxo-7,8-dihydro-5H-pyrano[4,3-b]pyridine-3-carbonyl]amino]acetic acid
SMILESN#Cc1ccc(Cn2c3c(c(O)c(C(=O)NCC(=O)O)c2=O)COCC3)cc1F
InChIInChI=1S/C19H16FN3O6/c20-13-5-10(1-2-11(13)6-21)8-23-14-3-4-29-9-12(14)17(26)16(19(23)28)18(27)22-7-15(24)25/h1-2,5,26H,3-4,7-9H2,(H,22,27)(H,24,25)
InChIKeyVQOVNQBCCBLCFS-UHFFFAOYSA-N
MW401.35 g/mol
LogP0.50
Rot. Bonds5

About 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

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 (PubChem CID 118978361) has the molecular formula C19H16FN3O6 and a molecular weight of 401.35 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[1-[(4-cyano-3-fluorophenyl)methyl]-4-hydroxy-2-oxo-7,8-dihydro-5H-pyrano[4,3-b]pyridine-3-carbonyl]amino]acetic acid
PubChem CID118978361
Molecular FormulaC19H16FN3O6
Molecular Weight401.35 g/mol
Exact Mass401.10
IUPAC Name2-[[1-[(4-cyano-3-fluorophenyl)methyl]-4-hydroxy-2-oxo-7,8-dihydro-5H-pyrano[4,3-b]pyridine-3-carbonyl]amino]acetic acid
SMILESN#Cc1ccc(Cn2c3c(c(O)c(C(=O)NCC(=O)O)c2=O)COCC3)cc1F
InChIInChI=1S/C19H16FN3O6/c20-13-5-10(1-2-11(13)6-21)8-23-14-3-4-29-9-12(14)17(26)16(19(23)28)18(27)22-7-15(24)25/h1-2,5,26H,3-4,7-9H2,(H,22,27)(H,24,25)
InChIKeyVQOVNQBCCBLCFS-UHFFFAOYSA-N
XLogP0.50
TPSA141.65 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.35
LogP ≤ 50.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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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
2-[[4-hydroxy-2-oxo-1-[(2,4,5-trifluorophenyl)methyl]-5,7-dihydrofuro[3,4-b]pyridine-3-carbonyl]amino]acetic acid
CID 118981731
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
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-[[6-(2,4-difluorophenyl)-3-pyridinyl]methyl]-4-hydroxy-2-oxo-5,7-dihydrofuro[3,4-b]pyridine-3-carbonyl]amino]acetic acid
CID 68785032
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
2-[[4-hydroxy-2-oxo-1-(pyridin-3-ylmethyl)-5,7-dihydrofuro[3,4-b]pyridine-3-carbonyl]amino]acetic acid
CID 118981513
2-[[1-[(3,4-dichlorophenyl)methyl]-4-hydroxy-2-oxo-5,7-dihydrothieno[3,4-b]pyridine-3-carbonyl]amino]acetic acid
CID 54747856
2-[[4-hydroxy-2-oxo-1-[[4-(1,3-thiazol-2-yl)phenyl]methyl]-5,7-dihydrofuro[3,4-b]pyridine-3-carbonyl]amino]acetic acid
CID 68785370
2-[[4-hydroxy-1-[(1-methylimidazol-4-yl)methyl]-2-oxo-5,7-dihydrofuro[3,4-b]pyridine-3-carbonyl]amino]acetic acid
CID 121246113
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is N#Cc1ccc(Cn2c3c(c(O)c(C(=O)NCC(=O)O)c2=O)COCC3)cc1F.
What is the InChIKey of 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?
The InChIKey is VQOVNQBCCBLCFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16FN3O6/c20-13-5-10(1-2-11(13)6-21)8-23-14-3-4-29-9-12(14)17(26)16(19(23)28)18(27)22-7-15(24)25/h1-2,5,26H,3-4,7-9H2,(H,22,27)(H,24,25).
What are the key properties of 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?
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 has a molecular weight of 401.35 g/mol, XLogP of 0.50, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 118978361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).