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

C25H18F3N7O — CID 130204273

IUPAC1-[2,2-difluoro-2-(2-fluorophenyl)acetyl]-5-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2,3-dihydroindole-7-carbonitrile
SMILESCn1nccc1Nc1nccc(-c2cc(C#N)c3c(c2)CCN3C(=O)C(F)(F)c2ccccc2F)n1
InChIInChI=1S/C25H18F3N7O/c1-34-21(7-10-31-34)33-24-30-9-6-20(32-24)16-12-15-8-11-35(22(15)17(13-16)14-29)23(36)25(27,28)18-4-2-3-5-19(18)26/h2-7,9-10,12-13H,8,11H2,1H3,(H,30,32,33)
InChIKeyXNNIVBKHWGQHEZ-UHFFFAOYSA-N
MW489.46 g/mol
LogP4.31
Rot. Bonds5

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

1-[2,2-difluoro-2-(2-fluorophenyl)acetyl]-5-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2,3-dihydroindole-7-carbonitrile (PubChem CID 130204273) has the molecular formula C25H18F3N7O and a molecular weight of 489.46 g/mol. Its IUPAC name is 1-[2,2-difluoro-2-(2-fluorophenyl)acetyl]-5-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2,3-dihydroindole-7-carbonitrile.

Molecular Properties

Compound Name1-[2,2-difluoro-2-(2-fluorophenyl)acetyl]-5-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2,3-dihydroindole-7-carbonitrile
PubChem CID130204273
Molecular FormulaC25H18F3N7O
Molecular Weight489.46 g/mol
Exact Mass489.15
IUPAC Name1-[2,2-difluoro-2-(2-fluorophenyl)acetyl]-5-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2,3-dihydroindole-7-carbonitrile
SMILESCn1nccc1Nc1nccc(-c2cc(C#N)c3c(c2)CCN3C(=O)C(F)(F)c2ccccc2F)n1
InChIInChI=1S/C25H18F3N7O/c1-34-21(7-10-31-34)33-24-30-9-6-20(32-24)16-12-15-8-11-35(22(15)17(13-16)14-29)23(36)25(27,28)18-4-2-3-5-19(18)26/h2-7,9-10,12-13H,8,11H2,1H3,(H,30,32,33)
InChIKeyXNNIVBKHWGQHEZ-UHFFFAOYSA-N
XLogP4.31
TPSA99.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.46
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[2,2-difluoro-2-(2-fluorophenyl)acetyl]-5-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2,3-dihydroindole-7-carbonitrile?
The IUPAC name of 1-[2,2-difluoro-2-(2-fluorophenyl)acetyl]-5-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2,3-dihydroindole-7-carbonitrile (CID 130204273) is 1-[2,2-difluoro-2-(2-fluorophenyl)acetyl]-5-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2,3-dihydroindole-7-carbonitrile.
What is the SMILES notation for 1-[2,2-difluoro-2-(2-fluorophenyl)acetyl]-5-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2,3-dihydroindole-7-carbonitrile?
The canonical SMILES for 1-[2,2-difluoro-2-(2-fluorophenyl)acetyl]-5-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2,3-dihydroindole-7-carbonitrile is Cn1nccc1Nc1nccc(-c2cc(C#N)c3c(c2)CCN3C(=O)C(F)(F)c2ccccc2F)n1.
What is the InChIKey of 1-[2,2-difluoro-2-(2-fluorophenyl)acetyl]-5-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2,3-dihydroindole-7-carbonitrile?
The InChIKey is XNNIVBKHWGQHEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F3N7O/c1-34-21(7-10-31-34)33-24-30-9-6-20(32-24)16-12-15-8-11-35(22(15)17(13-16)14-29)23(36)25(27,28)18-4-2-3-5-19(18)26/h2-7,9-10,12-13H,8,11H2,1H3,(H,30,32,33).
What are the key properties of 1-[2,2-difluoro-2-(2-fluorophenyl)acetyl]-5-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2,3-dihydroindole-7-carbonitrile?
1-[2,2-difluoro-2-(2-fluorophenyl)acetyl]-5-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2,3-dihydroindole-7-carbonitrile has a molecular weight of 489.46 g/mol, XLogP of 4.31, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,2-difluoro-2-(2-fluorophenyl)acetyl]-5-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2,3-dihydroindole-7-carbonitrile is sourced from PubChem (CID 130204273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).