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

C25H19BrFN7O — CID 130204290

IUPAC5-[2-[(4-bromo-1-methylpyrazol-5-yl)amino]pyrimidin-4-yl]-1-[2-(2-fluorophenyl)acetyl]-2,3-dihydroindole-7-carbonitrile
SMILESCn1ncc(Br)c1Nc1nccc(-c2cc(C#N)c3c(c2)CCN3C(=O)Cc2ccccc2F)n1
InChIInChI=1S/C25H19BrFN7O/c1-33-24(19(26)14-30-33)32-25-29-8-6-21(31-25)17-10-16-7-9-34(23(16)18(11-17)13-28)22(35)12-15-4-2-3-5-20(15)27/h2-6,8,10-11,14H,7,9,12H2,1H3,(H,29,31,32)
InChIKeyXZKXXOGAJAILOL-UHFFFAOYSA-N
MW532.38 g/mol
LogP4.53
Rot. Bonds5

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

5-[2-[(4-bromo-1-methylpyrazol-5-yl)amino]pyrimidin-4-yl]-1-[2-(2-fluorophenyl)acetyl]-2,3-dihydroindole-7-carbonitrile (PubChem CID 130204290) has the molecular formula C25H19BrFN7O and a molecular weight of 532.38 g/mol. Its IUPAC name is 5-[2-[(4-bromo-1-methylpyrazol-5-yl)amino]pyrimidin-4-yl]-1-[2-(2-fluorophenyl)acetyl]-2,3-dihydroindole-7-carbonitrile.

Molecular Properties

Compound Name5-[2-[(4-bromo-1-methylpyrazol-5-yl)amino]pyrimidin-4-yl]-1-[2-(2-fluorophenyl)acetyl]-2,3-dihydroindole-7-carbonitrile
PubChem CID130204290
Molecular FormulaC25H19BrFN7O
Molecular Weight532.38 g/mol
Exact Mass531.08
IUPAC Name5-[2-[(4-bromo-1-methylpyrazol-5-yl)amino]pyrimidin-4-yl]-1-[2-(2-fluorophenyl)acetyl]-2,3-dihydroindole-7-carbonitrile
SMILESCn1ncc(Br)c1Nc1nccc(-c2cc(C#N)c3c(c2)CCN3C(=O)Cc2ccccc2F)n1
InChIInChI=1S/C25H19BrFN7O/c1-33-24(19(26)14-30-33)32-25-29-8-6-21(31-25)17-10-16-7-9-34(23(16)18(11-17)13-28)22(35)12-15-4-2-3-5-20(15)27/h2-6,8,10-11,14H,7,9,12H2,1H3,(H,29,31,32)
InChIKeyXZKXXOGAJAILOL-UHFFFAOYSA-N
XLogP4.53
TPSA99.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.38
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[(4-bromo-1-methylpyrazol-5-yl)amino]pyrimidin-4-yl]-1-[2-(2-fluorophenyl)acetyl]-2,3-dihydroindole-7-carbonitrile?
The IUPAC name of 5-[2-[(4-bromo-1-methylpyrazol-5-yl)amino]pyrimidin-4-yl]-1-[2-(2-fluorophenyl)acetyl]-2,3-dihydroindole-7-carbonitrile (CID 130204290) is 5-[2-[(4-bromo-1-methylpyrazol-5-yl)amino]pyrimidin-4-yl]-1-[2-(2-fluorophenyl)acetyl]-2,3-dihydroindole-7-carbonitrile.
What is the SMILES notation for 5-[2-[(4-bromo-1-methylpyrazol-5-yl)amino]pyrimidin-4-yl]-1-[2-(2-fluorophenyl)acetyl]-2,3-dihydroindole-7-carbonitrile?
The canonical SMILES for 5-[2-[(4-bromo-1-methylpyrazol-5-yl)amino]pyrimidin-4-yl]-1-[2-(2-fluorophenyl)acetyl]-2,3-dihydroindole-7-carbonitrile is Cn1ncc(Br)c1Nc1nccc(-c2cc(C#N)c3c(c2)CCN3C(=O)Cc2ccccc2F)n1.
What is the InChIKey of 5-[2-[(4-bromo-1-methylpyrazol-5-yl)amino]pyrimidin-4-yl]-1-[2-(2-fluorophenyl)acetyl]-2,3-dihydroindole-7-carbonitrile?
The InChIKey is XZKXXOGAJAILOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19BrFN7O/c1-33-24(19(26)14-30-33)32-25-29-8-6-21(31-25)17-10-16-7-9-34(23(16)18(11-17)13-28)22(35)12-15-4-2-3-5-20(15)27/h2-6,8,10-11,14H,7,9,12H2,1H3,(H,29,31,32).
What are the key properties of 5-[2-[(4-bromo-1-methylpyrazol-5-yl)amino]pyrimidin-4-yl]-1-[2-(2-fluorophenyl)acetyl]-2,3-dihydroindole-7-carbonitrile?
5-[2-[(4-bromo-1-methylpyrazol-5-yl)amino]pyrimidin-4-yl]-1-[2-(2-fluorophenyl)acetyl]-2,3-dihydroindole-7-carbonitrile has a molecular weight of 532.38 g/mol, XLogP of 4.53, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(4-bromo-1-methylpyrazol-5-yl)amino]pyrimidin-4-yl]-1-[2-(2-fluorophenyl)acetyl]-2,3-dihydroindole-7-carbonitrile is sourced from PubChem (CID 130204290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).