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

C26H18FN7O — CID 155590168

IUPAC7-fluoro-5-[2-[2-[2-(5-methoxy-1,3-dihydroisoindol-2-yl)pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]-1H-indazole
SMILESCOc1ccc2c(c1)CN(c1nccc(-c3nccc(C#Cc4cc(F)c5[nH]ncc5c4)n3)n1)C2
InChIInChI=1S/C26H18FN7O/c1-35-21-5-3-17-14-34(15-19(17)12-21)26-29-9-7-23(32-26)25-28-8-6-20(31-25)4-2-16-10-18-13-30-33-24(18)22(27)11-16/h3,5-13H,14-15H2,1H3,(H,30,33)
InChIKeyBGHBQFHTJUNWCT-UHFFFAOYSA-N
MW463.48 g/mol
LogP3.88
Rot. Bonds3

About 7-fluoro-5-[2-[2-[2-(5-methoxy-1,3-dihydroisoindol-2-yl)pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]-1H-indazole

7-fluoro-5-[2-[2-[2-(5-methoxy-1,3-dihydroisoindol-2-yl)pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]-1H-indazole (PubChem CID 155590168) has the molecular formula C26H18FN7O and a molecular weight of 463.48 g/mol. Its IUPAC name is 7-fluoro-5-[2-[2-[2-(5-methoxy-1,3-dihydroisoindol-2-yl)pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]-1H-indazole.

Molecular Properties

Compound Name7-fluoro-5-[2-[2-[2-(5-methoxy-1,3-dihydroisoindol-2-yl)pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]-1H-indazole
PubChem CID155590168
Molecular FormulaC26H18FN7O
Molecular Weight463.48 g/mol
Exact Mass463.16
IUPAC Name7-fluoro-5-[2-[2-[2-(5-methoxy-1,3-dihydroisoindol-2-yl)pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]-1H-indazole
SMILESCOc1ccc2c(c1)CN(c1nccc(-c3nccc(C#Cc4cc(F)c5[nH]ncc5c4)n3)n1)C2
InChIInChI=1S/C26H18FN7O/c1-35-21-5-3-17-14-34(15-19(17)12-21)26-29-9-7-23(32-26)25-28-8-6-20(31-25)4-2-16-10-18-13-30-33-24(18)22(27)11-16/h3,5-13H,14-15H2,1H3,(H,30,33)
InChIKeyBGHBQFHTJUNWCT-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 7-fluoro-5-[2-[2-[2-(5-methoxy-1,3-dihydroisoindol-2-yl)pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]-1H-indazole?
The IUPAC name of 7-fluoro-5-[2-[2-[2-(5-methoxy-1,3-dihydroisoindol-2-yl)pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]-1H-indazole (CID 155590168) is 7-fluoro-5-[2-[2-[2-(5-methoxy-1,3-dihydroisoindol-2-yl)pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]-1H-indazole.
What is the SMILES notation for 7-fluoro-5-[2-[2-[2-(5-methoxy-1,3-dihydroisoindol-2-yl)pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]-1H-indazole?
The canonical SMILES for 7-fluoro-5-[2-[2-[2-(5-methoxy-1,3-dihydroisoindol-2-yl)pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]-1H-indazole is COc1ccc2c(c1)CN(c1nccc(-c3nccc(C#Cc4cc(F)c5[nH]ncc5c4)n3)n1)C2.
What is the InChIKey of 7-fluoro-5-[2-[2-[2-(5-methoxy-1,3-dihydroisoindol-2-yl)pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]-1H-indazole?
The InChIKey is BGHBQFHTJUNWCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18FN7O/c1-35-21-5-3-17-14-34(15-19(17)12-21)26-29-9-7-23(32-26)25-28-8-6-20(31-25)4-2-16-10-18-13-30-33-24(18)22(27)11-16/h3,5-13H,14-15H2,1H3,(H,30,33).
What are the key properties of 7-fluoro-5-[2-[2-[2-(5-methoxy-1,3-dihydroisoindol-2-yl)pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]-1H-indazole?
7-fluoro-5-[2-[2-[2-(5-methoxy-1,3-dihydroisoindol-2-yl)pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]-1H-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 7-fluoro-5-[2-[2-[2-(5-methoxy-1,3-dihydroisoindol-2-yl)pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]-1H-indazole is sourced from PubChem (CID 155590168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).