2-[[6-acetyl-4-hydroxy-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]acetic acid

C20H18F3N3O6 — CID 54747812

IUPAC2-[[6-acetyl-4-hydroxy-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]acetic acid
SMILESCC(=O)N1Cc2c(O)c(C(=O)NCC(=O)O)c(=O)n(Cc3ccc(C(F)(F)F)cc3)c2C1
InChIInChI=1S/C20H18F3N3O6/c1-10(27)25-8-13-14(9-25)26(7-11-2-4-12(5-3-11)20(21,22)23)19(32)16(17(13)30)18(31)24-6-15(28)29/h2-5,30H,6-9H2,1H3,(H,24,31)(H,28,29)
InChIKeyMDSYJBOKQSPMGA-UHFFFAOYSA-N
MW453.37 g/mol
LogP1.30
Rot. Bonds5

About 2-[[6-acetyl-4-hydroxy-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]acetic acid

2-[[6-acetyl-4-hydroxy-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]acetic acid (PubChem CID 54747812) has the molecular formula C20H18F3N3O6 and a molecular weight of 453.37 g/mol. Its IUPAC name is 2-[[6-acetyl-4-hydroxy-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[6-acetyl-4-hydroxy-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]acetic acid
PubChem CID54747812
Molecular FormulaC20H18F3N3O6
Molecular Weight453.37 g/mol
Exact Mass453.11
IUPAC Name2-[[6-acetyl-4-hydroxy-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]acetic acid
SMILESCC(=O)N1Cc2c(O)c(C(=O)NCC(=O)O)c(=O)n(Cc3ccc(C(F)(F)F)cc3)c2C1
InChIInChI=1S/C20H18F3N3O6/c1-10(27)25-8-13-14(9-25)26(7-11-2-4-12(5-3-11)20(21,22)23)19(32)16(17(13)30)18(31)24-6-15(28)29/h2-5,30H,6-9H2,1H3,(H,24,31)(H,28,29)
InChIKeyMDSYJBOKQSPMGA-UHFFFAOYSA-N
XLogP1.30
TPSA128.94 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.37
LogP ≤ 51.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-acetyl-4-hydroxy-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[6-acetyl-4-hydroxy-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]acetic acid (CID 54747812) is 2-[[6-acetyl-4-hydroxy-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[6-acetyl-4-hydroxy-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[6-acetyl-4-hydroxy-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]acetic acid is CC(=O)N1Cc2c(O)c(C(=O)NCC(=O)O)c(=O)n(Cc3ccc(C(F)(F)F)cc3)c2C1.
What is the InChIKey of 2-[[6-acetyl-4-hydroxy-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]acetic acid?
The InChIKey is MDSYJBOKQSPMGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N3O6/c1-10(27)25-8-13-14(9-25)26(7-11-2-4-12(5-3-11)20(21,22)23)19(32)16(17(13)30)18(31)24-6-15(28)29/h2-5,30H,6-9H2,1H3,(H,24,31)(H,28,29).
What are the key properties of 2-[[6-acetyl-4-hydroxy-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]acetic acid?
2-[[6-acetyl-4-hydroxy-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]acetic acid has a molecular weight of 453.37 g/mol, XLogP of 1.30, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-acetyl-4-hydroxy-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]acetic acid is sourced from PubChem (CID 54747812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).