1-[2-[3-[2-(5-bromo-1,3-dihydroisoindol-2-yl)pyrimidin-4-yl]-5-fluorophenyl]ethynyl]indazole

C27H17BrFN5 — CID 175737395

IUPAC1-[2-[3-[2-(5-bromo-1,3-dihydroisoindol-2-yl)pyrimidin-4-yl]-5-fluorophenyl]ethynyl]indazole
SMILESFc1cc(C#Cn2ncc3ccccc32)cc(-c2ccnc(N3Cc4ccc(Br)cc4C3)n2)c1
InChIInChI=1S/C27H17BrFN5/c28-23-6-5-20-16-33(17-22(20)13-23)27-30-9-7-25(32-27)21-11-18(12-24(29)14-21)8-10-34-26-4-2-1-3-19(26)15-31-34/h1-7,9,11-15H,16-17H2
InChIKeyYAYLJHGDJBAOTG-UHFFFAOYSA-N
MW510.37 g/mol
LogP5.77
Rot. Bonds2

About 1-[2-[3-[2-(5-bromo-1,3-dihydroisoindol-2-yl)pyrimidin-4-yl]-5-fluorophenyl]ethynyl]indazole

1-[2-[3-[2-(5-bromo-1,3-dihydroisoindol-2-yl)pyrimidin-4-yl]-5-fluorophenyl]ethynyl]indazole (PubChem CID 175737395) has the molecular formula C27H17BrFN5 and a molecular weight of 510.37 g/mol. Its IUPAC name is 1-[2-[3-[2-(5-bromo-1,3-dihydroisoindol-2-yl)pyrimidin-4-yl]-5-fluorophenyl]ethynyl]indazole.

Molecular Properties

Compound Name1-[2-[3-[2-(5-bromo-1,3-dihydroisoindol-2-yl)pyrimidin-4-yl]-5-fluorophenyl]ethynyl]indazole
PubChem CID175737395
Molecular FormulaC27H17BrFN5
Molecular Weight510.37 g/mol
Exact Mass509.07
IUPAC Name1-[2-[3-[2-(5-bromo-1,3-dihydroisoindol-2-yl)pyrimidin-4-yl]-5-fluorophenyl]ethynyl]indazole
SMILESFc1cc(C#Cn2ncc3ccccc32)cc(-c2ccnc(N3Cc4ccc(Br)cc4C3)n2)c1
InChIInChI=1S/C27H17BrFN5/c28-23-6-5-20-16-33(17-22(20)13-23)27-30-9-7-25(32-27)21-11-18(12-24(29)14-21)8-10-34-26-4-2-1-3-19(26)15-31-34/h1-7,9,11-15H,16-17H2
InChIKeyYAYLJHGDJBAOTG-UHFFFAOYSA-N
XLogP5.77
TPSA46.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.37
LogP ≤ 55.77
H-Bond Donors ≤ 50
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 1-[2-[3-[2-(5-bromo-1,3-dihydroisoindol-2-yl)pyrimidin-4-yl]-5-fluorophenyl]ethynyl]indazole?
The IUPAC name of 1-[2-[3-[2-(5-bromo-1,3-dihydroisoindol-2-yl)pyrimidin-4-yl]-5-fluorophenyl]ethynyl]indazole (CID 175737395) is 1-[2-[3-[2-(5-bromo-1,3-dihydroisoindol-2-yl)pyrimidin-4-yl]-5-fluorophenyl]ethynyl]indazole.
What is the SMILES notation for 1-[2-[3-[2-(5-bromo-1,3-dihydroisoindol-2-yl)pyrimidin-4-yl]-5-fluorophenyl]ethynyl]indazole?
The canonical SMILES for 1-[2-[3-[2-(5-bromo-1,3-dihydroisoindol-2-yl)pyrimidin-4-yl]-5-fluorophenyl]ethynyl]indazole is Fc1cc(C#Cn2ncc3ccccc32)cc(-c2ccnc(N3Cc4ccc(Br)cc4C3)n2)c1.
What is the InChIKey of 1-[2-[3-[2-(5-bromo-1,3-dihydroisoindol-2-yl)pyrimidin-4-yl]-5-fluorophenyl]ethynyl]indazole?
The InChIKey is YAYLJHGDJBAOTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H17BrFN5/c28-23-6-5-20-16-33(17-22(20)13-23)27-30-9-7-25(32-27)21-11-18(12-24(29)14-21)8-10-34-26-4-2-1-3-19(26)15-31-34/h1-7,9,11-15H,16-17H2.
What are the key properties of 1-[2-[3-[2-(5-bromo-1,3-dihydroisoindol-2-yl)pyrimidin-4-yl]-5-fluorophenyl]ethynyl]indazole?
1-[2-[3-[2-(5-bromo-1,3-dihydroisoindol-2-yl)pyrimidin-4-yl]-5-fluorophenyl]ethynyl]indazole has a molecular weight of 510.37 g/mol, XLogP of 5.77, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3-[2-(5-bromo-1,3-dihydroisoindol-2-yl)pyrimidin-4-yl]-5-fluorophenyl]ethynyl]indazole is sourced from PubChem (CID 175737395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).