2-[2-[7-fluoro-5-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2,3-dihydroindol-1-yl]-2-oxoethyl]benzonitrile

C25H20FN7O — CID 138514346

IUPAC2-[2-[7-fluoro-5-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2,3-dihydroindol-1-yl]-2-oxoethyl]benzonitrile
SMILESCn1nccc1Nc1nccc(-c2cc(F)c3c(c2)CCN3C(=O)Cc2ccccc2C#N)n1
InChIInChI=1S/C25H20FN7O/c1-32-22(7-10-29-32)31-25-28-9-6-21(30-25)19-12-17-8-11-33(24(17)20(26)13-19)23(34)14-16-4-2-3-5-18(16)15-27/h2-7,9-10,12-13H,8,11,14H2,1H3,(H,28,30,31)
InChIKeyWJPGFEOPSXNYCA-UHFFFAOYSA-N
MW453.48 g/mol
LogP3.76
Rot. Bonds5

About 2-[2-[7-fluoro-5-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2,3-dihydroindol-1-yl]-2-oxoethyl]benzonitrile

2-[2-[7-fluoro-5-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2,3-dihydroindol-1-yl]-2-oxoethyl]benzonitrile (PubChem CID 138514346) has the molecular formula C25H20FN7O and a molecular weight of 453.48 g/mol. Its IUPAC name is 2-[2-[7-fluoro-5-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2,3-dihydroindol-1-yl]-2-oxoethyl]benzonitrile.

Molecular Properties

Compound Name2-[2-[7-fluoro-5-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2,3-dihydroindol-1-yl]-2-oxoethyl]benzonitrile
PubChem CID138514346
Molecular FormulaC25H20FN7O
Molecular Weight453.48 g/mol
Exact Mass453.17
IUPAC Name2-[2-[7-fluoro-5-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2,3-dihydroindol-1-yl]-2-oxoethyl]benzonitrile
SMILESCn1nccc1Nc1nccc(-c2cc(F)c3c(c2)CCN3C(=O)Cc2ccccc2C#N)n1
InChIInChI=1S/C25H20FN7O/c1-32-22(7-10-29-32)31-25-28-9-6-21(30-25)19-12-17-8-11-33(24(17)20(26)13-19)23(34)14-16-4-2-3-5-18(16)15-27/h2-7,9-10,12-13H,8,11,14H2,1H3,(H,28,30,31)
InChIKeyWJPGFEOPSXNYCA-UHFFFAOYSA-N
XLogP3.76
TPSA99.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.48
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[7-fluoro-5-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2,3-dihydroindol-1-yl]-2-oxoethyl]benzonitrile?
The IUPAC name of 2-[2-[7-fluoro-5-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2,3-dihydroindol-1-yl]-2-oxoethyl]benzonitrile (CID 138514346) is 2-[2-[7-fluoro-5-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2,3-dihydroindol-1-yl]-2-oxoethyl]benzonitrile.
What is the SMILES notation for 2-[2-[7-fluoro-5-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2,3-dihydroindol-1-yl]-2-oxoethyl]benzonitrile?
The canonical SMILES for 2-[2-[7-fluoro-5-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2,3-dihydroindol-1-yl]-2-oxoethyl]benzonitrile is Cn1nccc1Nc1nccc(-c2cc(F)c3c(c2)CCN3C(=O)Cc2ccccc2C#N)n1.
What is the InChIKey of 2-[2-[7-fluoro-5-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2,3-dihydroindol-1-yl]-2-oxoethyl]benzonitrile?
The InChIKey is WJPGFEOPSXNYCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20FN7O/c1-32-22(7-10-29-32)31-25-28-9-6-21(30-25)19-12-17-8-11-33(24(17)20(26)13-19)23(34)14-16-4-2-3-5-18(16)15-27/h2-7,9-10,12-13H,8,11,14H2,1H3,(H,28,30,31).
What are the key properties of 2-[2-[7-fluoro-5-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2,3-dihydroindol-1-yl]-2-oxoethyl]benzonitrile?
2-[2-[7-fluoro-5-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2,3-dihydroindol-1-yl]-2-oxoethyl]benzonitrile has a molecular weight of 453.48 g/mol, XLogP of 3.76, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[7-fluoro-5-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2,3-dihydroindol-1-yl]-2-oxoethyl]benzonitrile is sourced from PubChem (CID 138514346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).