5-[2-(3-cyanoanilino)pyrimidin-4-yl]-1-[2-(2-fluorophenyl)acetyl]-2,3-dihydroindole-7-carbonitrile

C28H19FN6O — CID 130204078

IUPAC5-[2-(3-cyanoanilino)pyrimidin-4-yl]-1-[2-(2-fluorophenyl)acetyl]-2,3-dihydroindole-7-carbonitrile
SMILESN#Cc1cccc(Nc2nccc(-c3cc(C#N)c4c(c3)CCN4C(=O)Cc3ccccc3F)n2)c1
InChIInChI=1S/C28H19FN6O/c29-24-7-2-1-5-19(24)15-26(36)35-11-9-20-13-21(14-22(17-31)27(20)35)25-8-10-32-28(34-25)33-23-6-3-4-18(12-23)16-30/h1-8,10,12-14H,9,11,15H2,(H,32,33,34)
InChIKeyIAMMYJNKUCJGNV-UHFFFAOYSA-N
MW474.50 g/mol
LogP4.90
Rot. Bonds5

About 5-[2-(3-cyanoanilino)pyrimidin-4-yl]-1-[2-(2-fluorophenyl)acetyl]-2,3-dihydroindole-7-carbonitrile

5-[2-(3-cyanoanilino)pyrimidin-4-yl]-1-[2-(2-fluorophenyl)acetyl]-2,3-dihydroindole-7-carbonitrile (PubChem CID 130204078) has the molecular formula C28H19FN6O and a molecular weight of 474.50 g/mol. Its IUPAC name is 5-[2-(3-cyanoanilino)pyrimidin-4-yl]-1-[2-(2-fluorophenyl)acetyl]-2,3-dihydroindole-7-carbonitrile.

Molecular Properties

Compound Name5-[2-(3-cyanoanilino)pyrimidin-4-yl]-1-[2-(2-fluorophenyl)acetyl]-2,3-dihydroindole-7-carbonitrile
PubChem CID130204078
Molecular FormulaC28H19FN6O
Molecular Weight474.50 g/mol
Exact Mass474.16
IUPAC Name5-[2-(3-cyanoanilino)pyrimidin-4-yl]-1-[2-(2-fluorophenyl)acetyl]-2,3-dihydroindole-7-carbonitrile
SMILESN#Cc1cccc(Nc2nccc(-c3cc(C#N)c4c(c3)CCN4C(=O)Cc3ccccc3F)n2)c1
InChIInChI=1S/C28H19FN6O/c29-24-7-2-1-5-19(24)15-26(36)35-11-9-20-13-21(14-22(17-31)27(20)35)25-8-10-32-28(34-25)33-23-6-3-4-18(12-23)16-30/h1-8,10,12-14H,9,11,15H2,(H,32,33,34)
InChIKeyIAMMYJNKUCJGNV-UHFFFAOYSA-N
XLogP4.90
TPSA105.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.50
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[[4-[7-cyano-1-[2-(2-fluorophenyl)acetyl]-2,3-dihydroindol-5-yl]pyrimidin-2-yl]amino]-2-fluorobenzamide
CID 130204524
1-[2-(2-fluorophenyl)acetyl]-5-[2-(4-methylsulfonylanilino)pyrimidin-4-yl]-2,3-dihydroindole-7-carbonitrile
CID 130204642
N-[4-[[4-[7-cyano-1-[2-(2-fluorophenyl)acetyl]-2,3-dihydroindol-5-yl]pyrimidin-2-yl]amino]pyrazol-1-yl]acetamide
CID 175097377
tert-butyl 4-[[4-[7-cyano-1-[2-(2-fluorophenyl)acetyl]-2,3-dihydroindol-5-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 150712144
1-[2-(2-bromophenyl)acetyl]-5-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2,3-dihydroindole-7-carbonitrile
CID 130204511
(Z)-3-(cyanoamino)-N'-[4-[7-cyano-1-[2-(2-fluorophenyl)acetyl]-2,3-dihydroindol-5-yl]pyrimidin-2-yl]prop-2-enimidamide
CID 145343896
3-[[4-(2,3-dihydroindole-1-carbonyl)pyrimidin-2-yl]amino]benzonitrile
CID 109314533
2-(2-chlorophenyl)-1-[7-fluoro-5-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2,3-dihydroindol-1-yl]ethanone
CID 138514289
5-(2-bromo-4-pyridinyl)-1-[2-(2-chlorophenyl)acetyl]-2,3-dihydroindole-7-carbonitrile
CID 150444694
1-[2-(2-chlorophenyl)acetyl]-5-[2-(1H-pyrazol-4-ylamino)-4-pyridinyl]-2,3-dihydroindole-7-carbonitrile
CID 130204755
2-(4-chloro-3-pyridinyl)-1-[7-fluoro-5-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2,3-dihydroindol-1-yl]ethanone
CID 138514361
2-(2-chlorophenyl)-1-[7-methoxy-5-[2-(1H-pyrazol-5-ylamino)pyrimidin-4-yl]-2,3-dihydroindol-1-yl]ethanone
CID 130204351

Frequently Asked Questions

What is the IUPAC name of 5-[2-(3-cyanoanilino)pyrimidin-4-yl]-1-[2-(2-fluorophenyl)acetyl]-2,3-dihydroindole-7-carbonitrile?
The IUPAC name of 5-[2-(3-cyanoanilino)pyrimidin-4-yl]-1-[2-(2-fluorophenyl)acetyl]-2,3-dihydroindole-7-carbonitrile (CID 130204078) is 5-[2-(3-cyanoanilino)pyrimidin-4-yl]-1-[2-(2-fluorophenyl)acetyl]-2,3-dihydroindole-7-carbonitrile.
What is the SMILES notation for 5-[2-(3-cyanoanilino)pyrimidin-4-yl]-1-[2-(2-fluorophenyl)acetyl]-2,3-dihydroindole-7-carbonitrile?
The canonical SMILES for 5-[2-(3-cyanoanilino)pyrimidin-4-yl]-1-[2-(2-fluorophenyl)acetyl]-2,3-dihydroindole-7-carbonitrile is N#Cc1cccc(Nc2nccc(-c3cc(C#N)c4c(c3)CCN4C(=O)Cc3ccccc3F)n2)c1.
What is the InChIKey of 5-[2-(3-cyanoanilino)pyrimidin-4-yl]-1-[2-(2-fluorophenyl)acetyl]-2,3-dihydroindole-7-carbonitrile?
The InChIKey is IAMMYJNKUCJGNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19FN6O/c29-24-7-2-1-5-19(24)15-26(36)35-11-9-20-13-21(14-22(17-31)27(20)35)25-8-10-32-28(34-25)33-23-6-3-4-18(12-23)16-30/h1-8,10,12-14H,9,11,15H2,(H,32,33,34).
What are the key properties of 5-[2-(3-cyanoanilino)pyrimidin-4-yl]-1-[2-(2-fluorophenyl)acetyl]-2,3-dihydroindole-7-carbonitrile?
5-[2-(3-cyanoanilino)pyrimidin-4-yl]-1-[2-(2-fluorophenyl)acetyl]-2,3-dihydroindole-7-carbonitrile has a molecular weight of 474.50 g/mol, XLogP of 4.90, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(3-cyanoanilino)pyrimidin-4-yl]-1-[2-(2-fluorophenyl)acetyl]-2,3-dihydroindole-7-carbonitrile is sourced from PubChem (CID 130204078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).