6-[[4-[3-amino-2-(methyliminomethyl)phenyl]-2-fluoro-6-(trifluoromethyl)phenyl]methyl]-7-ethenyl-7-hydroxypyrrolo[3,4-b]pyridin-5-one

C25H20F4N4O2 — CID 166076834

IUPAC6-[[4-[3-amino-2-(methyliminomethyl)phenyl]-2-fluoro-6-(trifluoromethyl)phenyl]methyl]-7-ethenyl-7-hydroxypyrrolo[3,4-b]pyridin-5-one
SMILESC=CC1(O)c2ncccc2C(=O)N1Cc1c(F)cc(-c2cccc(N)c2/C=N/C)cc1C(F)(F)F
InChIInChI=1S/C25H20F4N4O2/c1-3-24(35)22-16(7-5-9-32-22)23(34)33(24)13-18-19(25(27,28)29)10-14(11-20(18)26)15-6-4-8-21(30)17(15)12-31-2/h3-12,35H,1,13,30H2,2H3/b31-12+
InChIKeyDADUSBSLZPFYBV-KLPHOBTLSA-N
MW484.45 g/mol
LogP4.52
Rot. Bonds5

About 6-[[4-[3-amino-2-(methyliminomethyl)phenyl]-2-fluoro-6-(trifluoromethyl)phenyl]methyl]-7-ethenyl-7-hydroxypyrrolo[3,4-b]pyridin-5-one

6-[[4-[3-amino-2-(methyliminomethyl)phenyl]-2-fluoro-6-(trifluoromethyl)phenyl]methyl]-7-ethenyl-7-hydroxypyrrolo[3,4-b]pyridin-5-one (PubChem CID 166076834) has the molecular formula C25H20F4N4O2 and a molecular weight of 484.45 g/mol. Its IUPAC name is 6-[[4-[3-amino-2-(methyliminomethyl)phenyl]-2-fluoro-6-(trifluoromethyl)phenyl]methyl]-7-ethenyl-7-hydroxypyrrolo[3,4-b]pyridin-5-one.

Molecular Properties

Compound Name6-[[4-[3-amino-2-(methyliminomethyl)phenyl]-2-fluoro-6-(trifluoromethyl)phenyl]methyl]-7-ethenyl-7-hydroxypyrrolo[3,4-b]pyridin-5-one
PubChem CID166076834
Molecular FormulaC25H20F4N4O2
Molecular Weight484.45 g/mol
Exact Mass484.15
IUPAC Name6-[[4-[3-amino-2-(methyliminomethyl)phenyl]-2-fluoro-6-(trifluoromethyl)phenyl]methyl]-7-ethenyl-7-hydroxypyrrolo[3,4-b]pyridin-5-one
SMILESC=CC1(O)c2ncccc2C(=O)N1Cc1c(F)cc(-c2cccc(N)c2/C=N/C)cc1C(F)(F)F
InChIInChI=1S/C25H20F4N4O2/c1-3-24(35)22-16(7-5-9-32-22)23(34)33(24)13-18-19(25(27,28)29)10-14(11-20(18)26)15-6-4-8-21(30)17(15)12-31-2/h3-12,35H,1,13,30H2,2H3/b31-12+
InChIKeyDADUSBSLZPFYBV-KLPHOBTLSA-N
XLogP4.52
TPSA91.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.45
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(7S)-N-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide
CID 118282350
N-[1-(4-fluorophenyl)-1-hydroxy-3-[4-(trifluoromethyl)phenyl]propan-2-yl]-1-methylindole-3-carboxamide
CID 22261997
3-Phenyl-1-[4-[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]butyl]indole-6-carboxylic acid
CID 44539566
3-[4-(5-Aminomethyl-2-fluoro-phenyl)-piperidine-1-carbonyl]-1-(2-methoxy-ethyl)-1H-indole-4-carboxylic acid trifluoroacetate
CID 53258752
1-[3-(4-Fluorophenyl)-2-(pyridin-2-ylmethylamino)propanoyl]-6-pyridin-4-yl-2,3-dihydroindole-4-carboxylic acid
CID 67496749
2,2,2-trifluoro-1-[1'-[4-(2-hydroxypropan-2-yl)-3-methylbenzoyl]-2,4,4-trimethylspiro[3H-pyrrolo[1,2-a]pyrazine-1,4'-piperidine]-7-yl]ethanone
CID 68174763
3-[(3,4-Difluorophenyl)methylcarbamoyl]-4-ethyl-2-propan-2-yl-1-(pyridin-2-ylmethyl)indole-6-carboxylic acid
CID 69225349
4-Ethyl-3-[(4-fluorophenyl)methylcarbamoyl]-2-propan-2-yl-1-(pyridin-2-ylmethyl)indole-6-carboxylic acid
CID 69226761
3-(4-Fluorobenzylcarbamoyl)-2-isopropyl-1-(pyridin-2-ylmethyl)-1H-indole-6-carboxylic Acid
CID 69227916
1-Benzyl-4-ethyl-3-[(5-fluoro-3-pyridinyl)methylcarbamoyl]-2-propan-2-ylindole-6-carboxylic acid
CID 69227938
3-[(3,5-Difluorophenyl)methylcarbamoyl]-4-ethyl-2-propan-2-yl-1-(pyridin-2-ylmethyl)indole-6-carboxylic acid
CID 69228253
3-(3,4-Difluorobenzylcarbamoyl)-2-isopropyl-1-(pyridin-2-ylmethyl)-1H-indole-6-carboxylic Acid
CID 69228281

Frequently Asked Questions

What is the IUPAC name of 6-[[4-[3-amino-2-(methyliminomethyl)phenyl]-2-fluoro-6-(trifluoromethyl)phenyl]methyl]-7-ethenyl-7-hydroxypyrrolo[3,4-b]pyridin-5-one?
The IUPAC name of 6-[[4-[3-amino-2-(methyliminomethyl)phenyl]-2-fluoro-6-(trifluoromethyl)phenyl]methyl]-7-ethenyl-7-hydroxypyrrolo[3,4-b]pyridin-5-one (CID 166076834) is 6-[[4-[3-amino-2-(methyliminomethyl)phenyl]-2-fluoro-6-(trifluoromethyl)phenyl]methyl]-7-ethenyl-7-hydroxypyrrolo[3,4-b]pyridin-5-one.
What is the SMILES notation for 6-[[4-[3-amino-2-(methyliminomethyl)phenyl]-2-fluoro-6-(trifluoromethyl)phenyl]methyl]-7-ethenyl-7-hydroxypyrrolo[3,4-b]pyridin-5-one?
The canonical SMILES for 6-[[4-[3-amino-2-(methyliminomethyl)phenyl]-2-fluoro-6-(trifluoromethyl)phenyl]methyl]-7-ethenyl-7-hydroxypyrrolo[3,4-b]pyridin-5-one is C=CC1(O)c2ncccc2C(=O)N1Cc1c(F)cc(-c2cccc(N)c2/C=N/C)cc1C(F)(F)F.
What is the InChIKey of 6-[[4-[3-amino-2-(methyliminomethyl)phenyl]-2-fluoro-6-(trifluoromethyl)phenyl]methyl]-7-ethenyl-7-hydroxypyrrolo[3,4-b]pyridin-5-one?
The InChIKey is DADUSBSLZPFYBV-KLPHOBTLSA-N. The full InChI is InChI=1S/C25H20F4N4O2/c1-3-24(35)22-16(7-5-9-32-22)23(34)33(24)13-18-19(25(27,28)29)10-14(11-20(18)26)15-6-4-8-21(30)17(15)12-31-2/h3-12,35H,1,13,30H2,2H3/b31-12+.
What are the key properties of 6-[[4-[3-amino-2-(methyliminomethyl)phenyl]-2-fluoro-6-(trifluoromethyl)phenyl]methyl]-7-ethenyl-7-hydroxypyrrolo[3,4-b]pyridin-5-one?
6-[[4-[3-amino-2-(methyliminomethyl)phenyl]-2-fluoro-6-(trifluoromethyl)phenyl]methyl]-7-ethenyl-7-hydroxypyrrolo[3,4-b]pyridin-5-one has a molecular weight of 484.45 g/mol, XLogP of 4.52, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-[3-amino-2-(methyliminomethyl)phenyl]-2-fluoro-6-(trifluoromethyl)phenyl]methyl]-7-ethenyl-7-hydroxypyrrolo[3,4-b]pyridin-5-one is sourced from PubChem (CID 166076834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).