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

C25H20BrN7O — CID 130204511

IUPAC1-[2-(2-bromophenyl)acetyl]-5-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2,3-dihydroindole-7-carbonitrile
SMILESCn1nccc1Nc1nccc(-c2cc(C#N)c3c(c2)CCN3C(=O)Cc2ccccc2Br)n1
InChIInChI=1S/C25H20BrN7O/c1-32-22(7-10-29-32)31-25-28-9-6-21(30-25)18-12-17-8-11-33(24(17)19(13-18)15-27)23(34)14-16-4-2-3-5-20(16)26/h2-7,9-10,12-13H,8,11,14H2,1H3,(H,28,30,31)
InChIKeyAVAAFHYPOOOYPJ-UHFFFAOYSA-N
MW514.39 g/mol
LogP4.39
Rot. Bonds5

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

1-[2-(2-bromophenyl)acetyl]-5-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2,3-dihydroindole-7-carbonitrile (PubChem CID 130204511) has the molecular formula C25H20BrN7O and a molecular weight of 514.39 g/mol. Its IUPAC name is 1-[2-(2-bromophenyl)acetyl]-5-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2,3-dihydroindole-7-carbonitrile.

Molecular Properties

Compound Name1-[2-(2-bromophenyl)acetyl]-5-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2,3-dihydroindole-7-carbonitrile
PubChem CID130204511
Molecular FormulaC25H20BrN7O
Molecular Weight514.39 g/mol
Exact Mass513.09
IUPAC Name1-[2-(2-bromophenyl)acetyl]-5-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2,3-dihydroindole-7-carbonitrile
SMILESCn1nccc1Nc1nccc(-c2cc(C#N)c3c(c2)CCN3C(=O)Cc2ccccc2Br)n1
InChIInChI=1S/C25H20BrN7O/c1-32-22(7-10-29-32)31-25-28-9-6-21(30-25)18-12-17-8-11-33(24(17)19(13-18)15-27)23(34)14-16-4-2-3-5-20(16)26/h2-7,9-10,12-13H,8,11,14H2,1H3,(H,28,30,31)
InChIKeyAVAAFHYPOOOYPJ-UHFFFAOYSA-N
XLogP4.39
TPSA99.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.39
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-bromophenyl)acetyl]-5-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2,3-dihydroindole-7-carbonitrile?
The IUPAC name of 1-[2-(2-bromophenyl)acetyl]-5-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2,3-dihydroindole-7-carbonitrile (CID 130204511) is 1-[2-(2-bromophenyl)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-bromophenyl)acetyl]-5-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2,3-dihydroindole-7-carbonitrile?
The canonical SMILES for 1-[2-(2-bromophenyl)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)Cc2ccccc2Br)n1.
What is the InChIKey of 1-[2-(2-bromophenyl)acetyl]-5-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2,3-dihydroindole-7-carbonitrile?
The InChIKey is AVAAFHYPOOOYPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20BrN7O/c1-32-22(7-10-29-32)31-25-28-9-6-21(30-25)18-12-17-8-11-33(24(17)19(13-18)15-27)23(34)14-16-4-2-3-5-20(16)26/h2-7,9-10,12-13H,8,11,14H2,1H3,(H,28,30,31).
What are the key properties of 1-[2-(2-bromophenyl)acetyl]-5-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2,3-dihydroindole-7-carbonitrile?
1-[2-(2-bromophenyl)acetyl]-5-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2,3-dihydroindole-7-carbonitrile has a molecular weight of 514.39 g/mol, XLogP of 4.39, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-bromophenyl)acetyl]-5-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2,3-dihydroindole-7-carbonitrile is sourced from PubChem (CID 130204511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).