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

C26H16F3N7O — CID 155590045

IUPAC5-[2-[2-[2-[5-(difluoromethoxy)-1,3-dihydroisoindol-2-yl]pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]-7-fluoro-1H-indazole
SMILESFc1cc(C#Cc2ccnc(-c3ccnc(N4Cc5ccc(OC(F)F)cc5C4)n3)n2)cc2cn[nH]c12
InChIInChI=1S/C26H16F3N7O/c27-21-10-15(9-17-12-32-35-23(17)21)1-3-19-5-7-30-24(33-19)22-6-8-31-26(34-22)36-13-16-2-4-20(37-25(28)29)11-18(16)14-36/h2,4-12,25H,13-14H2,(H,32,35)
InChIKeyOWMWPLVMETXGJH-UHFFFAOYSA-N
MW499.46 g/mol
LogP4.47
Rot. Bonds4

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

5-[2-[2-[2-[5-(difluoromethoxy)-1,3-dihydroisoindol-2-yl]pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]-7-fluoro-1H-indazole (PubChem CID 155590045) has the molecular formula C26H16F3N7O and a molecular weight of 499.46 g/mol. Its IUPAC name is 5-[2-[2-[2-[5-(difluoromethoxy)-1,3-dihydroisoindol-2-yl]pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]-7-fluoro-1H-indazole.

Molecular Properties

Compound Name5-[2-[2-[2-[5-(difluoromethoxy)-1,3-dihydroisoindol-2-yl]pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]-7-fluoro-1H-indazole
PubChem CID155590045
Molecular FormulaC26H16F3N7O
Molecular Weight499.46 g/mol
Exact Mass499.14
IUPAC Name5-[2-[2-[2-[5-(difluoromethoxy)-1,3-dihydroisoindol-2-yl]pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]-7-fluoro-1H-indazole
SMILESFc1cc(C#Cc2ccnc(-c3ccnc(N4Cc5ccc(OC(F)F)cc5C4)n3)n2)cc2cn[nH]c12
InChIInChI=1S/C26H16F3N7O/c27-21-10-15(9-17-12-32-35-23(17)21)1-3-19-5-7-30-24(33-19)22-6-8-31-26(34-22)36-13-16-2-4-20(37-25(28)29)11-18(16)14-36/h2,4-12,25H,13-14H2,(H,32,35)
InChIKeyOWMWPLVMETXGJH-UHFFFAOYSA-N
XLogP4.47
TPSA92.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.46
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 5-[2-[2-[2-[5-(difluoromethoxy)-1,3-dihydroisoindol-2-yl]pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]-7-fluoro-1H-indazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[2-[2-[2-[5-(difluoromethoxy)-1,3-dihydroisoindol-2-yl]pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]-7-fluoro-1H-indazole?
The IUPAC name of 5-[2-[2-[2-[5-(difluoromethoxy)-1,3-dihydroisoindol-2-yl]pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]-7-fluoro-1H-indazole (CID 155590045) is 5-[2-[2-[2-[5-(difluoromethoxy)-1,3-dihydroisoindol-2-yl]pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]-7-fluoro-1H-indazole.
What is the SMILES notation for 5-[2-[2-[2-[5-(difluoromethoxy)-1,3-dihydroisoindol-2-yl]pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]-7-fluoro-1H-indazole?
The canonical SMILES for 5-[2-[2-[2-[5-(difluoromethoxy)-1,3-dihydroisoindol-2-yl]pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]-7-fluoro-1H-indazole is Fc1cc(C#Cc2ccnc(-c3ccnc(N4Cc5ccc(OC(F)F)cc5C4)n3)n2)cc2cn[nH]c12.
What is the InChIKey of 5-[2-[2-[2-[5-(difluoromethoxy)-1,3-dihydroisoindol-2-yl]pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]-7-fluoro-1H-indazole?
The InChIKey is OWMWPLVMETXGJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H16F3N7O/c27-21-10-15(9-17-12-32-35-23(17)21)1-3-19-5-7-30-24(33-19)22-6-8-31-26(34-22)36-13-16-2-4-20(37-25(28)29)11-18(16)14-36/h2,4-12,25H,13-14H2,(H,32,35).
What are the key properties of 5-[2-[2-[2-[5-(difluoromethoxy)-1,3-dihydroisoindol-2-yl]pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]-7-fluoro-1H-indazole?
5-[2-[2-[2-[5-(difluoromethoxy)-1,3-dihydroisoindol-2-yl]pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]-7-fluoro-1H-indazole has a molecular weight of 499.46 g/mol, XLogP of 4.47, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[2-[2-[5-(difluoromethoxy)-1,3-dihydroisoindol-2-yl]pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]-7-fluoro-1H-indazole is sourced from PubChem (CID 155590045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).