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

C28H22FN5O3S — CID 130204642

IUPAC1-[2-(2-fluorophenyl)acetyl]-5-[2-(4-methylsulfonylanilino)pyrimidin-4-yl]-2,3-dihydroindole-7-carbonitrile
SMILESCS(=O)(=O)c1ccc(Nc2nccc(-c3cc(C#N)c4c(c3)CCN4C(=O)Cc3ccccc3F)n2)cc1
InChIInChI=1S/C28H22FN5O3S/c1-38(36,37)23-8-6-22(7-9-23)32-28-31-12-10-25(33-28)20-14-19-11-13-34(27(19)21(15-20)17-30)26(35)16-18-4-2-3-5-24(18)29/h2-10,12,14-15H,11,13,16H2,1H3,(H,31,32,33)
InChIKeyRRQBYMFNEKIZHJ-UHFFFAOYSA-N
MW527.58 g/mol
LogP4.43
Rot. Bonds6

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

1-[2-(2-fluorophenyl)acetyl]-5-[2-(4-methylsulfonylanilino)pyrimidin-4-yl]-2,3-dihydroindole-7-carbonitrile (PubChem CID 130204642) has the molecular formula C28H22FN5O3S and a molecular weight of 527.58 g/mol. Its IUPAC name is 1-[2-(2-fluorophenyl)acetyl]-5-[2-(4-methylsulfonylanilino)pyrimidin-4-yl]-2,3-dihydroindole-7-carbonitrile.

Molecular Properties

Compound Name1-[2-(2-fluorophenyl)acetyl]-5-[2-(4-methylsulfonylanilino)pyrimidin-4-yl]-2,3-dihydroindole-7-carbonitrile
PubChem CID130204642
Molecular FormulaC28H22FN5O3S
Molecular Weight527.58 g/mol
Exact Mass527.14
IUPAC Name1-[2-(2-fluorophenyl)acetyl]-5-[2-(4-methylsulfonylanilino)pyrimidin-4-yl]-2,3-dihydroindole-7-carbonitrile
SMILESCS(=O)(=O)c1ccc(Nc2nccc(-c3cc(C#N)c4c(c3)CCN4C(=O)Cc3ccccc3F)n2)cc1
InChIInChI=1S/C28H22FN5O3S/c1-38(36,37)23-8-6-22(7-9-23)32-28-31-12-10-25(33-28)20-14-19-11-13-34(27(19)21(15-20)17-30)26(35)16-18-4-2-3-5-24(18)29/h2-10,12,14-15H,11,13,16H2,1H3,(H,31,32,33)
InChIKeyRRQBYMFNEKIZHJ-UHFFFAOYSA-N
XLogP4.43
TPSA116.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.58
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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
5-[2-(3-cyanoanilino)pyrimidin-4-yl]-1-[2-(2-fluorophenyl)acetyl]-2,3-dihydroindole-7-carbonitrile
CID 130204078
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
2-(2-chlorophenyl)-1-[7-fluoro-5-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2,3-dihydroindol-1-yl]ethanone
CID 138514289
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
5-(2-bromo-4-pyridinyl)-1-[2-(2-chlorophenyl)acetyl]-2,3-dihydroindole-7-carbonitrile
CID 150444694
2-(2-chlorophenyl)-1-[7-methoxy-5-[2-(1H-pyrazol-5-ylamino)pyrimidin-4-yl]-2,3-dihydroindol-1-yl]ethanone
CID 130204351
1-[2-(2-chlorophenyl)acetyl]-5-[2-(1H-pyrazol-4-ylamino)-4-pyridinyl]-2,3-dihydroindole-7-carbonitrile
CID 130204755
3-[[4-(4-methylsulfonylphenyl)pyrimidin-2-yl]amino]benzamide
CID 59588181

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-fluorophenyl)acetyl]-5-[2-(4-methylsulfonylanilino)pyrimidin-4-yl]-2,3-dihydroindole-7-carbonitrile?
The IUPAC name of 1-[2-(2-fluorophenyl)acetyl]-5-[2-(4-methylsulfonylanilino)pyrimidin-4-yl]-2,3-dihydroindole-7-carbonitrile (CID 130204642) is 1-[2-(2-fluorophenyl)acetyl]-5-[2-(4-methylsulfonylanilino)pyrimidin-4-yl]-2,3-dihydroindole-7-carbonitrile.
What is the SMILES notation for 1-[2-(2-fluorophenyl)acetyl]-5-[2-(4-methylsulfonylanilino)pyrimidin-4-yl]-2,3-dihydroindole-7-carbonitrile?
The canonical SMILES for 1-[2-(2-fluorophenyl)acetyl]-5-[2-(4-methylsulfonylanilino)pyrimidin-4-yl]-2,3-dihydroindole-7-carbonitrile is CS(=O)(=O)c1ccc(Nc2nccc(-c3cc(C#N)c4c(c3)CCN4C(=O)Cc3ccccc3F)n2)cc1.
What is the InChIKey of 1-[2-(2-fluorophenyl)acetyl]-5-[2-(4-methylsulfonylanilino)pyrimidin-4-yl]-2,3-dihydroindole-7-carbonitrile?
The InChIKey is RRQBYMFNEKIZHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22FN5O3S/c1-38(36,37)23-8-6-22(7-9-23)32-28-31-12-10-25(33-28)20-14-19-11-13-34(27(19)21(15-20)17-30)26(35)16-18-4-2-3-5-24(18)29/h2-10,12,14-15H,11,13,16H2,1H3,(H,31,32,33).
What are the key properties of 1-[2-(2-fluorophenyl)acetyl]-5-[2-(4-methylsulfonylanilino)pyrimidin-4-yl]-2,3-dihydroindole-7-carbonitrile?
1-[2-(2-fluorophenyl)acetyl]-5-[2-(4-methylsulfonylanilino)pyrimidin-4-yl]-2,3-dihydroindole-7-carbonitrile has a molecular weight of 527.58 g/mol, XLogP of 4.43, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-fluorophenyl)acetyl]-5-[2-(4-methylsulfonylanilino)pyrimidin-4-yl]-2,3-dihydroindole-7-carbonitrile is sourced from PubChem (CID 130204642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).