3-[5-amino-3-(6-dimethylphosphanyl-4-methyl-3-pyridinyl)-1-(4-fluorophenyl)-6-methanimidoylindol-2-yl]-3-methylbutanenitrile

C28H29FN5P — CID 155734424

IUPAC3-[5-amino-3-(6-dimethylphosphanyl-4-methyl-3-pyridinyl)-1-(4-fluorophenyl)-6-methanimidoylindol-2-yl]-3-methylbutanenitrile
SMILES[H]/N=C/c1cc2c(cc1N)c(-c1cnc(P(C)C)cc1C)c(C(C)(C)CC#N)n2-c1ccc(F)cc1
InChIInChI=1S/C28H29FN5P/c1-17-12-25(35(4)5)33-16-22(17)26-21-14-23(32)18(15-31)13-24(21)34(20-8-6-19(29)7-9-20)27(26)28(2,3)10-11-30/h6-9,12-16,31H,10,32H2,1-5H3/b31-15+
InChIKeyIYSIDTNKLOZYAW-IBBHUPRXSA-N
MW485.55 g/mol
LogP6.28
Rot. Bonds6

About 3-[5-amino-3-(6-dimethylphosphanyl-4-methyl-3-pyridinyl)-1-(4-fluorophenyl)-6-methanimidoylindol-2-yl]-3-methylbutanenitrile

3-[5-amino-3-(6-dimethylphosphanyl-4-methyl-3-pyridinyl)-1-(4-fluorophenyl)-6-methanimidoylindol-2-yl]-3-methylbutanenitrile (PubChem CID 155734424) has the molecular formula C28H29FN5P and a molecular weight of 485.55 g/mol. Its IUPAC name is 3-[5-amino-3-(6-dimethylphosphanyl-4-methyl-3-pyridinyl)-1-(4-fluorophenyl)-6-methanimidoylindol-2-yl]-3-methylbutanenitrile.

Molecular Properties

Compound Name3-[5-amino-3-(6-dimethylphosphanyl-4-methyl-3-pyridinyl)-1-(4-fluorophenyl)-6-methanimidoylindol-2-yl]-3-methylbutanenitrile
PubChem CID155734424
Molecular FormulaC28H29FN5P
Molecular Weight485.55 g/mol
Exact Mass485.21
IUPAC Name3-[5-amino-3-(6-dimethylphosphanyl-4-methyl-3-pyridinyl)-1-(4-fluorophenyl)-6-methanimidoylindol-2-yl]-3-methylbutanenitrile
SMILES[H]/N=C/c1cc2c(cc1N)c(-c1cnc(P(C)C)cc1C)c(C(C)(C)CC#N)n2-c1ccc(F)cc1
InChIInChI=1S/C28H29FN5P/c1-17-12-25(35(4)5)33-16-22(17)26-21-14-23(32)18(15-31)13-24(21)34(20-8-6-19(29)7-9-20)27(26)28(2,3)10-11-30/h6-9,12-16,31H,10,32H2,1-5H3/b31-15+
InChIKeyIYSIDTNKLOZYAW-IBBHUPRXSA-N
XLogP6.28
TPSA91.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.55
LogP ≤ 56.28
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': 'phosphor', '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
5-[5-amino-2-(1-cyano-2-methylpropan-2-yl)-1-(4-fluorophenyl)-6-methanimidoylindol-3-yl]-6-methoxypyridine-2-carboxylic acid
CID 155734892
4-[5-amino-1-(4-fluorophenyl)-6-methanimidoyl-2-(2-methyl-1-methylsulfonylpropan-2-yl)indol-3-yl]benzoic acid
CID 155734580
3-[7-(6-dimethylphosphoryl-4-methyl-3-pyridinyl)-5-(4-fluorophenyl)-1H-pyrrolo[2,3-f]indazol-6-yl]-3-methylbutanenitrile
CID 155317984
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
5-[5-amino-1-(4-fluorophenyl)-6-methanimidoyl-2-propan-2-ylindol-3-yl]-6-methylpyridine-2-carboxylic acid;ethane
CID 155734765
ethane;1-(4-fluorophenyl)-6-methanimidoyl-2-(oxan-4-yl)-3-pyridin-4-ylindol-5-amine
CID 155734356
3-[5-amino-1-(4-fluorophenyl)-6-methanimidoyl-2-propan-2-ylindol-3-yl]-2-methoxybenzoic acid
CID 155734388
2-[3-[5-amino-1-(4-fluorophenyl)-6-methanimidoyl-2-propan-2-ylindol-3-yl]phenyl]acetic acid
CID 155734761
5-[5-amino-1-(4-fluorophenyl)-6-methanimidoyl-2-(oxan-4-yl)indol-3-yl]-3-fluoropyridine-2-carboxylic acid;ethane
CID 155734813
1-[5-[5-amino-1-(4-fluorophenyl)-6-methanimidoyl-2-(oxan-4-yl)indol-3-yl]-2-pyridinyl]pyrrolidin-2-one;ethane
CID 155734438
4-[5-amino-1-(3-fluorophenyl)-6-methanimidoyl-2-methylindol-3-yl]-3-fluorobenzoic acid;ethane
CID 155734836

Frequently Asked Questions

What is the IUPAC name of 3-[5-amino-3-(6-dimethylphosphanyl-4-methyl-3-pyridinyl)-1-(4-fluorophenyl)-6-methanimidoylindol-2-yl]-3-methylbutanenitrile?
The IUPAC name of 3-[5-amino-3-(6-dimethylphosphanyl-4-methyl-3-pyridinyl)-1-(4-fluorophenyl)-6-methanimidoylindol-2-yl]-3-methylbutanenitrile (CID 155734424) is 3-[5-amino-3-(6-dimethylphosphanyl-4-methyl-3-pyridinyl)-1-(4-fluorophenyl)-6-methanimidoylindol-2-yl]-3-methylbutanenitrile.
What is the SMILES notation for 3-[5-amino-3-(6-dimethylphosphanyl-4-methyl-3-pyridinyl)-1-(4-fluorophenyl)-6-methanimidoylindol-2-yl]-3-methylbutanenitrile?
The canonical SMILES for 3-[5-amino-3-(6-dimethylphosphanyl-4-methyl-3-pyridinyl)-1-(4-fluorophenyl)-6-methanimidoylindol-2-yl]-3-methylbutanenitrile is [H]/N=C/c1cc2c(cc1N)c(-c1cnc(P(C)C)cc1C)c(C(C)(C)CC#N)n2-c1ccc(F)cc1.
What is the InChIKey of 3-[5-amino-3-(6-dimethylphosphanyl-4-methyl-3-pyridinyl)-1-(4-fluorophenyl)-6-methanimidoylindol-2-yl]-3-methylbutanenitrile?
The InChIKey is IYSIDTNKLOZYAW-IBBHUPRXSA-N. The full InChI is InChI=1S/C28H29FN5P/c1-17-12-25(35(4)5)33-16-22(17)26-21-14-23(32)18(15-31)13-24(21)34(20-8-6-19(29)7-9-20)27(26)28(2,3)10-11-30/h6-9,12-16,31H,10,32H2,1-5H3/b31-15+.
What are the key properties of 3-[5-amino-3-(6-dimethylphosphanyl-4-methyl-3-pyridinyl)-1-(4-fluorophenyl)-6-methanimidoylindol-2-yl]-3-methylbutanenitrile?
3-[5-amino-3-(6-dimethylphosphanyl-4-methyl-3-pyridinyl)-1-(4-fluorophenyl)-6-methanimidoylindol-2-yl]-3-methylbutanenitrile has a molecular weight of 485.55 g/mol, XLogP of 6.28, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-amino-3-(6-dimethylphosphanyl-4-methyl-3-pyridinyl)-1-(4-fluorophenyl)-6-methanimidoylindol-2-yl]-3-methylbutanenitrile is sourced from PubChem (CID 155734424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).