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

C28H20FN5O — CID 155590090

IUPAC5-[2-[3-fluoro-5-[2-(5-methoxy-1,3-dihydroisoindol-2-yl)pyrimidin-4-yl]phenyl]ethynyl]-1H-indazole
SMILESCOc1ccc2c(c1)CN(c1nccc(-c3cc(F)cc(C#Cc4ccc5[nH]ncc5c4)c3)n1)C2
InChIInChI=1S/C28H20FN5O/c1-35-25-6-5-20-16-34(17-23(20)14-25)28-30-9-8-26(32-28)21-11-19(12-24(29)13-21)3-2-18-4-7-27-22(10-18)15-31-33-27/h4-15H,16-17H2,1H3,(H,31,33)
InChIKeyKCABMZGDQIOIMN-UHFFFAOYSA-N
MW461.50 g/mol
LogP5.09
Rot. Bonds3

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

5-[2-[3-fluoro-5-[2-(5-methoxy-1,3-dihydroisoindol-2-yl)pyrimidin-4-yl]phenyl]ethynyl]-1H-indazole (PubChem CID 155590090) has the molecular formula C28H20FN5O and a molecular weight of 461.50 g/mol. Its IUPAC name is 5-[2-[3-fluoro-5-[2-(5-methoxy-1,3-dihydroisoindol-2-yl)pyrimidin-4-yl]phenyl]ethynyl]-1H-indazole.

Molecular Properties

Compound Name5-[2-[3-fluoro-5-[2-(5-methoxy-1,3-dihydroisoindol-2-yl)pyrimidin-4-yl]phenyl]ethynyl]-1H-indazole
PubChem CID155590090
Molecular FormulaC28H20FN5O
Molecular Weight461.50 g/mol
Exact Mass461.17
IUPAC Name5-[2-[3-fluoro-5-[2-(5-methoxy-1,3-dihydroisoindol-2-yl)pyrimidin-4-yl]phenyl]ethynyl]-1H-indazole
SMILESCOc1ccc2c(c1)CN(c1nccc(-c3cc(F)cc(C#Cc4ccc5[nH]ncc5c4)c3)n1)C2
InChIInChI=1S/C28H20FN5O/c1-35-25-6-5-20-16-34(17-23(20)14-25)28-30-9-8-26(32-28)21-11-19(12-24(29)13-21)3-2-18-4-7-27-22(10-18)15-31-33-27/h4-15H,16-17H2,1H3,(H,31,33)
InChIKeyKCABMZGDQIOIMN-UHFFFAOYSA-N
XLogP5.09
TPSA66.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.50
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 5-[2-[3-fluoro-5-[2-(5-methoxy-1,3-dihydroisoindol-2-yl)pyrimidin-4-yl]phenyl]ethynyl]-1H-indazole?
The IUPAC name of 5-[2-[3-fluoro-5-[2-(5-methoxy-1,3-dihydroisoindol-2-yl)pyrimidin-4-yl]phenyl]ethynyl]-1H-indazole (CID 155590090) is 5-[2-[3-fluoro-5-[2-(5-methoxy-1,3-dihydroisoindol-2-yl)pyrimidin-4-yl]phenyl]ethynyl]-1H-indazole.
What is the SMILES notation for 5-[2-[3-fluoro-5-[2-(5-methoxy-1,3-dihydroisoindol-2-yl)pyrimidin-4-yl]phenyl]ethynyl]-1H-indazole?
The canonical SMILES for 5-[2-[3-fluoro-5-[2-(5-methoxy-1,3-dihydroisoindol-2-yl)pyrimidin-4-yl]phenyl]ethynyl]-1H-indazole is COc1ccc2c(c1)CN(c1nccc(-c3cc(F)cc(C#Cc4ccc5[nH]ncc5c4)c3)n1)C2.
What is the InChIKey of 5-[2-[3-fluoro-5-[2-(5-methoxy-1,3-dihydroisoindol-2-yl)pyrimidin-4-yl]phenyl]ethynyl]-1H-indazole?
The InChIKey is KCABMZGDQIOIMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20FN5O/c1-35-25-6-5-20-16-34(17-23(20)14-25)28-30-9-8-26(32-28)21-11-19(12-24(29)13-21)3-2-18-4-7-27-22(10-18)15-31-33-27/h4-15H,16-17H2,1H3,(H,31,33).
What are the key properties of 5-[2-[3-fluoro-5-[2-(5-methoxy-1,3-dihydroisoindol-2-yl)pyrimidin-4-yl]phenyl]ethynyl]-1H-indazole?
5-[2-[3-fluoro-5-[2-(5-methoxy-1,3-dihydroisoindol-2-yl)pyrimidin-4-yl]phenyl]ethynyl]-1H-indazole has a molecular weight of 461.50 g/mol, XLogP of 5.09, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[3-fluoro-5-[2-(5-methoxy-1,3-dihydroisoindol-2-yl)pyrimidin-4-yl]phenyl]ethynyl]-1H-indazole is sourced from PubChem (CID 155590090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).