5-[5-amino-2-(1-cyano-2-methylpropan-2-yl)-1-(4-fluorophenyl)-6-methanimidoylindol-3-yl]-6-methoxypyridine-2-carboxylic acid

C27H24FN5O3 — CID 155734892

IUPAC5-[5-amino-2-(1-cyano-2-methylpropan-2-yl)-1-(4-fluorophenyl)-6-methanimidoylindol-3-yl]-6-methoxypyridine-2-carboxylic acid
SMILES[H]/N=C/c1cc2c(cc1N)c(-c1ccc(C(=O)O)nc1OC)c(C(C)(C)CC#N)n2-c1ccc(F)cc1
InChIInChI=1S/C27H24FN5O3/c1-27(2,10-11-29)24-23(18-8-9-21(26(34)35)32-25(18)36-3)19-13-20(31)15(14-30)12-22(19)33(24)17-6-4-16(28)5-7-17/h4-9,12-14,30H,10,31H2,1-3H3,(H,34,35)/b30-14+
InChIKeyBNKSRIUNGLYXET-AMVVHIIESA-N
MW485.52 g/mol
LogP5.31
Rot. Bonds7

About 5-[5-amino-2-(1-cyano-2-methylpropan-2-yl)-1-(4-fluorophenyl)-6-methanimidoylindol-3-yl]-6-methoxypyridine-2-carboxylic acid

5-[5-amino-2-(1-cyano-2-methylpropan-2-yl)-1-(4-fluorophenyl)-6-methanimidoylindol-3-yl]-6-methoxypyridine-2-carboxylic acid (PubChem CID 155734892) has the molecular formula C27H24FN5O3 and a molecular weight of 485.52 g/mol. Its IUPAC name is 5-[5-amino-2-(1-cyano-2-methylpropan-2-yl)-1-(4-fluorophenyl)-6-methanimidoylindol-3-yl]-6-methoxypyridine-2-carboxylic acid.

Molecular Properties

Compound Name5-[5-amino-2-(1-cyano-2-methylpropan-2-yl)-1-(4-fluorophenyl)-6-methanimidoylindol-3-yl]-6-methoxypyridine-2-carboxylic acid
PubChem CID155734892
Molecular FormulaC27H24FN5O3
Molecular Weight485.52 g/mol
Exact Mass485.19
IUPAC Name5-[5-amino-2-(1-cyano-2-methylpropan-2-yl)-1-(4-fluorophenyl)-6-methanimidoylindol-3-yl]-6-methoxypyridine-2-carboxylic acid
SMILES[H]/N=C/c1cc2c(cc1N)c(-c1ccc(C(=O)O)nc1OC)c(C(C)(C)CC#N)n2-c1ccc(F)cc1
InChIInChI=1S/C27H24FN5O3/c1-27(2,10-11-29)24-23(18-8-9-21(26(34)35)32-25(18)36-3)19-13-20(31)15(14-30)12-22(19)33(24)17-6-4-16(28)5-7-17/h4-9,12-14,30H,10,31H2,1-3H3,(H,34,35)/b30-14+
InChIKeyBNKSRIUNGLYXET-AMVVHIIESA-N
XLogP5.31
TPSA138.01 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.52
LogP ≤ 55.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[5-amino-2-(1-cyano-2-methylpropan-2-yl)-1-(4-fluorophenyl)-6-methanimidoylindol-3-yl]-3-methylpyrazol-1-yl]-2-methylpropanoic acid
CID 155734744
3-[5-amino-3-(6-dimethylphosphanyl-4-methyl-3-pyridinyl)-1-(4-fluorophenyl)-6-methanimidoylindol-2-yl]-3-methylbutanenitrile
CID 155734424
4-[5-amino-1-(4-fluorophenyl)-6-methanimidoyl-2-(2-methyl-1-methylsulfonylpropan-2-yl)indol-3-yl]benzoic acid
CID 155734580
5-[5-amino-1-(4-fluorophenyl)-6-methanimidoyl-2-propan-2-ylindol-3-yl]-6-methylpyridine-2-carboxylic acid;ethane
CID 155734765
3-[5-amino-1-(4-fluorophenyl)-6-methanimidoyl-2-propan-2-ylindol-3-yl]-2-methoxybenzoic acid
CID 155734388
6-cyclobutyloxy-5-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]pyridine-2-carboxylic acid
CID 155318077
4-[2-(1-cyano-2-methylpropan-2-yl)-5-fluoro-3-(4-fluoro-3-methoxyphenyl)indol-1-yl]benzoic acid
CID 168755196
4-[5-amino-1-(4-fluorophenyl)-6-methanimidoyl-2-(1-methoxy-2-methylpropan-2-yl)indol-3-yl]-N-[(3-hydroxyoxolan-3-yl)methyl]benzamide
CID 155734786
2-[3-[5-amino-1-(4-fluorophenyl)-6-methanimidoyl-2-propan-2-ylindol-3-yl]phenyl]acetic acid
CID 155734761
4-[5-amino-1-(3-fluorophenyl)-6-methanimidoyl-2-methylindol-3-yl]-3-fluorobenzoic acid;ethane
CID 155734836
2-[4-[2-(1-cyano-2-methylpropan-2-yl)-1-(4-fluorophenyl)-5H-pyrrolo[3,4-f]indol-3-yl]pyrazol-1-yl]-2-methylpropanoic acid
CID 158042042
4-[4-amino-2-(1-cyano-2-methylpropan-2-yl)-1-(3,4-difluorophenyl)-6-fluoroindol-3-yl]benzoic acid
CID 156878952

Frequently Asked Questions

What is the IUPAC name of 5-[5-amino-2-(1-cyano-2-methylpropan-2-yl)-1-(4-fluorophenyl)-6-methanimidoylindol-3-yl]-6-methoxypyridine-2-carboxylic acid?
The IUPAC name of 5-[5-amino-2-(1-cyano-2-methylpropan-2-yl)-1-(4-fluorophenyl)-6-methanimidoylindol-3-yl]-6-methoxypyridine-2-carboxylic acid (CID 155734892) is 5-[5-amino-2-(1-cyano-2-methylpropan-2-yl)-1-(4-fluorophenyl)-6-methanimidoylindol-3-yl]-6-methoxypyridine-2-carboxylic acid.
What is the SMILES notation for 5-[5-amino-2-(1-cyano-2-methylpropan-2-yl)-1-(4-fluorophenyl)-6-methanimidoylindol-3-yl]-6-methoxypyridine-2-carboxylic acid?
The canonical SMILES for 5-[5-amino-2-(1-cyano-2-methylpropan-2-yl)-1-(4-fluorophenyl)-6-methanimidoylindol-3-yl]-6-methoxypyridine-2-carboxylic acid is [H]/N=C/c1cc2c(cc1N)c(-c1ccc(C(=O)O)nc1OC)c(C(C)(C)CC#N)n2-c1ccc(F)cc1.
What is the InChIKey of 5-[5-amino-2-(1-cyano-2-methylpropan-2-yl)-1-(4-fluorophenyl)-6-methanimidoylindol-3-yl]-6-methoxypyridine-2-carboxylic acid?
The InChIKey is BNKSRIUNGLYXET-AMVVHIIESA-N. The full InChI is InChI=1S/C27H24FN5O3/c1-27(2,10-11-29)24-23(18-8-9-21(26(34)35)32-25(18)36-3)19-13-20(31)15(14-30)12-22(19)33(24)17-6-4-16(28)5-7-17/h4-9,12-14,30H,10,31H2,1-3H3,(H,34,35)/b30-14+.
What are the key properties of 5-[5-amino-2-(1-cyano-2-methylpropan-2-yl)-1-(4-fluorophenyl)-6-methanimidoylindol-3-yl]-6-methoxypyridine-2-carboxylic acid?
5-[5-amino-2-(1-cyano-2-methylpropan-2-yl)-1-(4-fluorophenyl)-6-methanimidoylindol-3-yl]-6-methoxypyridine-2-carboxylic acid has a molecular weight of 485.52 g/mol, XLogP of 5.31, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-amino-2-(1-cyano-2-methylpropan-2-yl)-1-(4-fluorophenyl)-6-methanimidoylindol-3-yl]-6-methoxypyridine-2-carboxylic acid is sourced from PubChem (CID 155734892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).