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

C25H17FN8O — CID 130204527

IUPAC5-[2-[(2-cyanopyrazol-3-yl)amino]pyrimidin-4-yl]-1-[2-(2-fluorophenyl)acetyl]-2,3-dihydroindole-7-carbonitrile
SMILESN#Cc1cc(-c2ccnc(Nc3ccnn3C#N)n2)cc2c1N(C(=O)Cc1ccccc1F)CC2
InChIInChI=1S/C25H17FN8O/c26-20-4-2-1-3-16(20)13-23(35)33-10-7-17-11-18(12-19(14-27)24(17)33)21-5-8-29-25(31-21)32-22-6-9-30-34(22)15-28/h1-6,8-9,11-12H,7,10,13H2,(H,29,31,32)
InChIKeyVWIHHNFZVZLNBL-UHFFFAOYSA-N
MW464.46 g/mol
LogP3.56
Rot. Bonds5

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

5-[2-[(2-cyanopyrazol-3-yl)amino]pyrimidin-4-yl]-1-[2-(2-fluorophenyl)acetyl]-2,3-dihydroindole-7-carbonitrile (PubChem CID 130204527) has the molecular formula C25H17FN8O and a molecular weight of 464.46 g/mol. Its IUPAC name is 5-[2-[(2-cyanopyrazol-3-yl)amino]pyrimidin-4-yl]-1-[2-(2-fluorophenyl)acetyl]-2,3-dihydroindole-7-carbonitrile.

Molecular Properties

Compound Name5-[2-[(2-cyanopyrazol-3-yl)amino]pyrimidin-4-yl]-1-[2-(2-fluorophenyl)acetyl]-2,3-dihydroindole-7-carbonitrile
PubChem CID130204527
Molecular FormulaC25H17FN8O
Molecular Weight464.46 g/mol
Exact Mass464.15
IUPAC Name5-[2-[(2-cyanopyrazol-3-yl)amino]pyrimidin-4-yl]-1-[2-(2-fluorophenyl)acetyl]-2,3-dihydroindole-7-carbonitrile
SMILESN#Cc1cc(-c2ccnc(Nc3ccnn3C#N)n2)cc2c1N(C(=O)Cc1ccccc1F)CC2
InChIInChI=1S/C25H17FN8O/c26-20-4-2-1-3-16(20)13-23(35)33-10-7-17-11-18(12-19(14-27)24(17)33)21-5-8-29-25(31-21)32-22-6-9-30-34(22)15-28/h1-6,8-9,11-12H,7,10,13H2,(H,29,31,32)
InChIKeyVWIHHNFZVZLNBL-UHFFFAOYSA-N
XLogP3.56
TPSA123.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.46
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[(2-cyanopyrazol-3-yl)amino]pyrimidin-4-yl]-1-[2-(2-fluorophenyl)acetyl]-2,3-dihydroindole-7-carbonitrile?
The IUPAC name of 5-[2-[(2-cyanopyrazol-3-yl)amino]pyrimidin-4-yl]-1-[2-(2-fluorophenyl)acetyl]-2,3-dihydroindole-7-carbonitrile (CID 130204527) is 5-[2-[(2-cyanopyrazol-3-yl)amino]pyrimidin-4-yl]-1-[2-(2-fluorophenyl)acetyl]-2,3-dihydroindole-7-carbonitrile.
What is the SMILES notation for 5-[2-[(2-cyanopyrazol-3-yl)amino]pyrimidin-4-yl]-1-[2-(2-fluorophenyl)acetyl]-2,3-dihydroindole-7-carbonitrile?
The canonical SMILES for 5-[2-[(2-cyanopyrazol-3-yl)amino]pyrimidin-4-yl]-1-[2-(2-fluorophenyl)acetyl]-2,3-dihydroindole-7-carbonitrile is N#Cc1cc(-c2ccnc(Nc3ccnn3C#N)n2)cc2c1N(C(=O)Cc1ccccc1F)CC2.
What is the InChIKey of 5-[2-[(2-cyanopyrazol-3-yl)amino]pyrimidin-4-yl]-1-[2-(2-fluorophenyl)acetyl]-2,3-dihydroindole-7-carbonitrile?
The InChIKey is VWIHHNFZVZLNBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17FN8O/c26-20-4-2-1-3-16(20)13-23(35)33-10-7-17-11-18(12-19(14-27)24(17)33)21-5-8-29-25(31-21)32-22-6-9-30-34(22)15-28/h1-6,8-9,11-12H,7,10,13H2,(H,29,31,32).
What are the key properties of 5-[2-[(2-cyanopyrazol-3-yl)amino]pyrimidin-4-yl]-1-[2-(2-fluorophenyl)acetyl]-2,3-dihydroindole-7-carbonitrile?
5-[2-[(2-cyanopyrazol-3-yl)amino]pyrimidin-4-yl]-1-[2-(2-fluorophenyl)acetyl]-2,3-dihydroindole-7-carbonitrile has a molecular weight of 464.46 g/mol, XLogP of 3.56, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(2-cyanopyrazol-3-yl)amino]pyrimidin-4-yl]-1-[2-(2-fluorophenyl)acetyl]-2,3-dihydroindole-7-carbonitrile is sourced from PubChem (CID 130204527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).