3-fluoro-5-[2-[2-[2-(5-methoxy-1,3-dihydroisoindol-2-yl)pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]-2H-indazole

C26H18FN7O — CID 155590058

IUPAC3-fluoro-5-[2-[2-[2-(5-methoxy-1,3-dihydroisoindol-2-yl)pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]-2H-indazole
SMILESCOc1ccc2c(c1)CN(c1nccc(-c3nccc(C#Cc4ccc5n[nH]c(F)c5c4)n3)n1)C2
InChIInChI=1S/C26H18FN7O/c1-35-20-6-4-17-14-34(15-18(17)13-20)26-29-11-9-23(31-26)25-28-10-8-19(30-25)5-2-16-3-7-22-21(12-16)24(27)33-32-22/h3-4,6-13H,14-15H2,1H3,(H,32,33)
InChIKeyXBIXDDVFBBOKOX-UHFFFAOYSA-N
MW463.48 g/mol
LogP3.88
Rot. Bonds3

About 3-fluoro-5-[2-[2-[2-(5-methoxy-1,3-dihydroisoindol-2-yl)pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]-2H-indazole

3-fluoro-5-[2-[2-[2-(5-methoxy-1,3-dihydroisoindol-2-yl)pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]-2H-indazole (PubChem CID 155590058) has the molecular formula C26H18FN7O and a molecular weight of 463.48 g/mol. Its IUPAC name is 3-fluoro-5-[2-[2-[2-(5-methoxy-1,3-dihydroisoindol-2-yl)pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]-2H-indazole.

Molecular Properties

Compound Name3-fluoro-5-[2-[2-[2-(5-methoxy-1,3-dihydroisoindol-2-yl)pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]-2H-indazole
PubChem CID155590058
Molecular FormulaC26H18FN7O
Molecular Weight463.48 g/mol
Exact Mass463.16
IUPAC Name3-fluoro-5-[2-[2-[2-(5-methoxy-1,3-dihydroisoindol-2-yl)pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]-2H-indazole
SMILESCOc1ccc2c(c1)CN(c1nccc(-c3nccc(C#Cc4ccc5n[nH]c(F)c5c4)n3)n1)C2
InChIInChI=1S/C26H18FN7O/c1-35-20-6-4-17-14-34(15-18(17)13-20)26-29-11-9-23(31-26)25-28-10-8-19(30-25)5-2-16-3-7-22-21(12-16)24(27)33-32-22/h3-4,6-13H,14-15H2,1H3,(H,32,33)
InChIKeyXBIXDDVFBBOKOX-UHFFFAOYSA-N
XLogP3.88
TPSA92.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.48
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-[2-[2-[2-(5-methoxy-1,3-dihydroisoindol-2-yl)pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]-2H-indazole?
The IUPAC name of 3-fluoro-5-[2-[2-[2-(5-methoxy-1,3-dihydroisoindol-2-yl)pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]-2H-indazole (CID 155590058) is 3-fluoro-5-[2-[2-[2-(5-methoxy-1,3-dihydroisoindol-2-yl)pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]-2H-indazole.
What is the SMILES notation for 3-fluoro-5-[2-[2-[2-(5-methoxy-1,3-dihydroisoindol-2-yl)pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]-2H-indazole?
The canonical SMILES for 3-fluoro-5-[2-[2-[2-(5-methoxy-1,3-dihydroisoindol-2-yl)pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]-2H-indazole is COc1ccc2c(c1)CN(c1nccc(-c3nccc(C#Cc4ccc5n[nH]c(F)c5c4)n3)n1)C2.
What is the InChIKey of 3-fluoro-5-[2-[2-[2-(5-methoxy-1,3-dihydroisoindol-2-yl)pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]-2H-indazole?
The InChIKey is XBIXDDVFBBOKOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18FN7O/c1-35-20-6-4-17-14-34(15-18(17)13-20)26-29-11-9-23(31-26)25-28-10-8-19(30-25)5-2-16-3-7-22-21(12-16)24(27)33-32-22/h3-4,6-13H,14-15H2,1H3,(H,32,33).
What are the key properties of 3-fluoro-5-[2-[2-[2-(5-methoxy-1,3-dihydroisoindol-2-yl)pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]-2H-indazole?
3-fluoro-5-[2-[2-[2-(5-methoxy-1,3-dihydroisoindol-2-yl)pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]-2H-indazole has a molecular weight of 463.48 g/mol, XLogP of 3.88, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-[2-[2-[2-(5-methoxy-1,3-dihydroisoindol-2-yl)pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]-2H-indazole is sourced from PubChem (CID 155590058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).