6-[[2-fluoro-4-[3-methanimidoyl-4-(methylamino)phenyl]phenyl]methyl]-7,7-dihydroxypyrrolo[3,4-b]pyridin-5-one

C22H19FN4O3 — CID 166076446

IUPAC6-[[2-fluoro-4-[3-methanimidoyl-4-(methylamino)phenyl]phenyl]methyl]-7,7-dihydroxypyrrolo[3,4-b]pyridin-5-one
SMILES[H]/N=C/c1cc(-c2ccc(CN3C(=O)c4cccnc4C3(O)O)c(F)c2)ccc1NC
InChIInChI=1S/C22H19FN4O3/c1-25-19-7-6-13(9-16(19)11-24)14-4-5-15(18(23)10-14)12-27-21(28)17-3-2-8-26-20(17)22(27,29)30/h2-11,24-25,29-30H,12H2,1H3/b24-11+
InChIKeyDRGYOTOWIYDGNG-BHGWPJFGSA-N
MW406.42 g/mol
LogP2.68
Rot. Bonds5

About 6-[[2-fluoro-4-[3-methanimidoyl-4-(methylamino)phenyl]phenyl]methyl]-7,7-dihydroxypyrrolo[3,4-b]pyridin-5-one

6-[[2-fluoro-4-[3-methanimidoyl-4-(methylamino)phenyl]phenyl]methyl]-7,7-dihydroxypyrrolo[3,4-b]pyridin-5-one (PubChem CID 166076446) has the molecular formula C22H19FN4O3 and a molecular weight of 406.42 g/mol. Its IUPAC name is 6-[[2-fluoro-4-[3-methanimidoyl-4-(methylamino)phenyl]phenyl]methyl]-7,7-dihydroxypyrrolo[3,4-b]pyridin-5-one.

Molecular Properties

Compound Name6-[[2-fluoro-4-[3-methanimidoyl-4-(methylamino)phenyl]phenyl]methyl]-7,7-dihydroxypyrrolo[3,4-b]pyridin-5-one
PubChem CID166076446
Molecular FormulaC22H19FN4O3
Molecular Weight406.42 g/mol
Exact Mass406.14
IUPAC Name6-[[2-fluoro-4-[3-methanimidoyl-4-(methylamino)phenyl]phenyl]methyl]-7,7-dihydroxypyrrolo[3,4-b]pyridin-5-one
SMILES[H]/N=C/c1cc(-c2ccc(CN3C(=O)c4cccnc4C3(O)O)c(F)c2)ccc1NC
InChIInChI=1S/C22H19FN4O3/c1-25-19-7-6-13(9-16(19)11-24)14-4-5-15(18(23)10-14)12-27-21(28)17-3-2-8-26-20(17)22(27,29)30/h2-11,24-25,29-30H,12H2,1H3/b24-11+
InChIKeyDRGYOTOWIYDGNG-BHGWPJFGSA-N
XLogP2.68
TPSA109.54 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.42
LogP ≤ 52.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

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N-[2-[(3S)-3-[[4-hydroxy-4-(4-methylpyridin-2-yl)cyclohexyl]amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 11214277
N-(2-{(3S)-3-[(4-hydroxy-4-pyridin-2-ylcyclohexyl)amino]pyrrolidin-1-yl}-2-oxoethyl)-3-(trifluoromethyl)benzamide
CID 11409228
N-[2-[(3S)-3-[[4-hydroxy-4-(5-methylpyridin-2-yl)cyclohexyl]amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 11752457
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CID 24765671
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CID 57395217
(S)-4-(1-(1-(pyridin-3-ylmethyl)indoline-7-carboxamido)ethyl)benzoic acid
CID 53318618
2-[4-[[2,3-Dimethyl-5-(pyridin-2-ylmethylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid
CID 155560639
3-[(1-Acetylindole-3-carbonyl)amino]-5-(3-fluorophenyl)benzoic acid
CID 141736376
5-Methyl-2-[[5-methyl-6-[3-(pyrrolidine-1-carbonyl)phenyl]-3-pyridinyl]amino]benzoic acid
CID 56968695
(S)-4-((7-isopropyl-6-(4-(trifluoromethyl)benzyl)-6,7-dihydro-5H-pyrrolo[3,4-b]pyridine-3-carboxamido)methyl)benzoic acid
CID 118274909

Frequently Asked Questions

What is the IUPAC name of 6-[[2-fluoro-4-[3-methanimidoyl-4-(methylamino)phenyl]phenyl]methyl]-7,7-dihydroxypyrrolo[3,4-b]pyridin-5-one?
The IUPAC name of 6-[[2-fluoro-4-[3-methanimidoyl-4-(methylamino)phenyl]phenyl]methyl]-7,7-dihydroxypyrrolo[3,4-b]pyridin-5-one (CID 166076446) is 6-[[2-fluoro-4-[3-methanimidoyl-4-(methylamino)phenyl]phenyl]methyl]-7,7-dihydroxypyrrolo[3,4-b]pyridin-5-one.
What is the SMILES notation for 6-[[2-fluoro-4-[3-methanimidoyl-4-(methylamino)phenyl]phenyl]methyl]-7,7-dihydroxypyrrolo[3,4-b]pyridin-5-one?
The canonical SMILES for 6-[[2-fluoro-4-[3-methanimidoyl-4-(methylamino)phenyl]phenyl]methyl]-7,7-dihydroxypyrrolo[3,4-b]pyridin-5-one is [H]/N=C/c1cc(-c2ccc(CN3C(=O)c4cccnc4C3(O)O)c(F)c2)ccc1NC.
What is the InChIKey of 6-[[2-fluoro-4-[3-methanimidoyl-4-(methylamino)phenyl]phenyl]methyl]-7,7-dihydroxypyrrolo[3,4-b]pyridin-5-one?
The InChIKey is DRGYOTOWIYDGNG-BHGWPJFGSA-N. The full InChI is InChI=1S/C22H19FN4O3/c1-25-19-7-6-13(9-16(19)11-24)14-4-5-15(18(23)10-14)12-27-21(28)17-3-2-8-26-20(17)22(27,29)30/h2-11,24-25,29-30H,12H2,1H3/b24-11+.
What are the key properties of 6-[[2-fluoro-4-[3-methanimidoyl-4-(methylamino)phenyl]phenyl]methyl]-7,7-dihydroxypyrrolo[3,4-b]pyridin-5-one?
6-[[2-fluoro-4-[3-methanimidoyl-4-(methylamino)phenyl]phenyl]methyl]-7,7-dihydroxypyrrolo[3,4-b]pyridin-5-one has a molecular weight of 406.42 g/mol, XLogP of 2.68, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2-fluoro-4-[3-methanimidoyl-4-(methylamino)phenyl]phenyl]methyl]-7,7-dihydroxypyrrolo[3,4-b]pyridin-5-one is sourced from PubChem (CID 166076446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).