methyl 3-[4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)phenyl]-5-fluorobenzoate

C21H14FN3O5 — CID 169329339

IUPACmethyl 3-[4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)phenyl]-5-fluorobenzoate
SMILESCOC(=O)c1cc(F)cc(-c2ccc(-n3c(N)c4c(cc3=O)C(=O)NC4=O)cc2)c1
InChIInChI=1S/C21H14FN3O5/c1-30-21(29)12-6-11(7-13(22)8-12)10-2-4-14(5-3-10)25-16(26)9-15-17(18(25)23)20(28)24-19(15)27/h2-9H,23H2,1H3,(H,24,27,28)
InChIKeyCCTGVQRVQWWHLB-UHFFFAOYSA-N
MW407.36 g/mol
LogP1.90
Rot. Bonds3

About methyl 3-[4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)phenyl]-5-fluorobenzoate

methyl 3-[4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)phenyl]-5-fluorobenzoate (PubChem CID 169329339) has the molecular formula C21H14FN3O5 and a molecular weight of 407.36 g/mol. Its IUPAC name is methyl 3-[4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)phenyl]-5-fluorobenzoate.

Molecular Properties

Compound Namemethyl 3-[4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)phenyl]-5-fluorobenzoate
PubChem CID169329339
Molecular FormulaC21H14FN3O5
Molecular Weight407.36 g/mol
Exact Mass407.09
IUPAC Namemethyl 3-[4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)phenyl]-5-fluorobenzoate
SMILESCOC(=O)c1cc(F)cc(-c2ccc(-n3c(N)c4c(cc3=O)C(=O)NC4=O)cc2)c1
InChIInChI=1S/C21H14FN3O5/c1-30-21(29)12-6-11(7-13(22)8-12)10-2-4-14(5-3-10)25-16(26)9-15-17(18(25)23)20(28)24-19(15)27/h2-9H,23H2,1H3,(H,24,27,28)
InChIKeyCCTGVQRVQWWHLB-UHFFFAOYSA-N
XLogP1.90
TPSA120.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.36
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)benzoate
CID 169326707
methyl 3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-6-fluoro-2-methylbenzoate
CID 169330767
4-amino-5-[4-[4-fluoro-3-(trifluoromethyl)phenyl]phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169327839
1-[4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)phenyl]-3-(4-methoxyphenyl)urea
CID 169329900
(2,2,6,6-tetramethylpiperidin-4-yl) 4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)benzoate
CID 169331541
3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-4-methoxycarbonylbenzoic acid
CID 169331411
methyl 2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-3-iodobenzoate
CID 169331321
4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-2-methoxybenzoic acid
CID 169326983
5-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-1-N,3-N-dimethylbenzene-1,3-dicarboxamide
CID 169327751
4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)benzenesulfonamide
CID 169326806
4-amino-5-[4-(6-methyl-2-pyridinyl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169328181
methyl 3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-2-iodobenzoate
CID 169330662

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)phenyl]-5-fluorobenzoate?
The IUPAC name of methyl 3-[4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)phenyl]-5-fluorobenzoate (CID 169329339) is methyl 3-[4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)phenyl]-5-fluorobenzoate.
What is the SMILES notation for methyl 3-[4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)phenyl]-5-fluorobenzoate?
The canonical SMILES for methyl 3-[4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)phenyl]-5-fluorobenzoate is COC(=O)c1cc(F)cc(-c2ccc(-n3c(N)c4c(cc3=O)C(=O)NC4=O)cc2)c1.
What is the InChIKey of methyl 3-[4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)phenyl]-5-fluorobenzoate?
The InChIKey is CCTGVQRVQWWHLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14FN3O5/c1-30-21(29)12-6-11(7-13(22)8-12)10-2-4-14(5-3-10)25-16(26)9-15-17(18(25)23)20(28)24-19(15)27/h2-9H,23H2,1H3,(H,24,27,28).
What are the key properties of methyl 3-[4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)phenyl]-5-fluorobenzoate?
methyl 3-[4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)phenyl]-5-fluorobenzoate has a molecular weight of 407.36 g/mol, XLogP of 1.90, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)phenyl]-5-fluorobenzoate is sourced from PubChem (CID 169329339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).