7-fluoro-5-[2-[6-[2-(5-methoxy-1,3-dihydroisoindol-2-yl)pyrimidin-4-yl]-2-pyridinyl]ethynyl]-1H-indazole

C27H19FN6O — CID 155590162

IUPAC7-fluoro-5-[2-[6-[2-(5-methoxy-1,3-dihydroisoindol-2-yl)pyrimidin-4-yl]-2-pyridinyl]ethynyl]-1H-indazole
SMILESCOc1ccc2c(c1)CN(c1nccc(-c3cccc(C#Cc4cc(F)c5[nH]ncc5c4)n3)n1)C2
InChIInChI=1S/C27H19FN6O/c1-35-22-8-6-18-15-34(16-20(18)13-22)27-29-10-9-25(32-27)24-4-2-3-21(31-24)7-5-17-11-19-14-30-33-26(19)23(28)12-17/h2-4,6,8-14H,15-16H2,1H3,(H,30,33)
InChIKeyMHQNBYIBTQRYOZ-UHFFFAOYSA-N
MW462.49 g/mol
LogP4.48
Rot. Bonds3

About 7-fluoro-5-[2-[6-[2-(5-methoxy-1,3-dihydroisoindol-2-yl)pyrimidin-4-yl]-2-pyridinyl]ethynyl]-1H-indazole

7-fluoro-5-[2-[6-[2-(5-methoxy-1,3-dihydroisoindol-2-yl)pyrimidin-4-yl]-2-pyridinyl]ethynyl]-1H-indazole (PubChem CID 155590162) has the molecular formula C27H19FN6O and a molecular weight of 462.49 g/mol. Its IUPAC name is 7-fluoro-5-[2-[6-[2-(5-methoxy-1,3-dihydroisoindol-2-yl)pyrimidin-4-yl]-2-pyridinyl]ethynyl]-1H-indazole.

Molecular Properties

Compound Name7-fluoro-5-[2-[6-[2-(5-methoxy-1,3-dihydroisoindol-2-yl)pyrimidin-4-yl]-2-pyridinyl]ethynyl]-1H-indazole
PubChem CID155590162
Molecular FormulaC27H19FN6O
Molecular Weight462.49 g/mol
Exact Mass462.16
IUPAC Name7-fluoro-5-[2-[6-[2-(5-methoxy-1,3-dihydroisoindol-2-yl)pyrimidin-4-yl]-2-pyridinyl]ethynyl]-1H-indazole
SMILESCOc1ccc2c(c1)CN(c1nccc(-c3cccc(C#Cc4cc(F)c5[nH]ncc5c4)n3)n1)C2
InChIInChI=1S/C27H19FN6O/c1-35-22-8-6-18-15-34(16-20(18)13-22)27-29-10-9-25(32-27)24-4-2-3-21(31-24)7-5-17-11-19-14-30-33-26(19)23(28)12-17/h2-4,6,8-14H,15-16H2,1H3,(H,30,33)
InChIKeyMHQNBYIBTQRYOZ-UHFFFAOYSA-N
XLogP4.48
TPSA79.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.49
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[6-[2-(5-methoxy-1,3-dihydroisoindol-2-yl)pyrimidin-4-yl]-2-pyridinyl]ethynyl]-1H-indazole?
The IUPAC name of 7-fluoro-5-[2-[6-[2-(5-methoxy-1,3-dihydroisoindol-2-yl)pyrimidin-4-yl]-2-pyridinyl]ethynyl]-1H-indazole (CID 155590162) is 7-fluoro-5-[2-[6-[2-(5-methoxy-1,3-dihydroisoindol-2-yl)pyrimidin-4-yl]-2-pyridinyl]ethynyl]-1H-indazole.
What is the SMILES notation for 7-fluoro-5-[2-[6-[2-(5-methoxy-1,3-dihydroisoindol-2-yl)pyrimidin-4-yl]-2-pyridinyl]ethynyl]-1H-indazole?
The canonical SMILES for 7-fluoro-5-[2-[6-[2-(5-methoxy-1,3-dihydroisoindol-2-yl)pyrimidin-4-yl]-2-pyridinyl]ethynyl]-1H-indazole is COc1ccc2c(c1)CN(c1nccc(-c3cccc(C#Cc4cc(F)c5[nH]ncc5c4)n3)n1)C2.
What is the InChIKey of 7-fluoro-5-[2-[6-[2-(5-methoxy-1,3-dihydroisoindol-2-yl)pyrimidin-4-yl]-2-pyridinyl]ethynyl]-1H-indazole?
The InChIKey is MHQNBYIBTQRYOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19FN6O/c1-35-22-8-6-18-15-34(16-20(18)13-22)27-29-10-9-25(32-27)24-4-2-3-21(31-24)7-5-17-11-19-14-30-33-26(19)23(28)12-17/h2-4,6,8-14H,15-16H2,1H3,(H,30,33).
What are the key properties of 7-fluoro-5-[2-[6-[2-(5-methoxy-1,3-dihydroisoindol-2-yl)pyrimidin-4-yl]-2-pyridinyl]ethynyl]-1H-indazole?
7-fluoro-5-[2-[6-[2-(5-methoxy-1,3-dihydroisoindol-2-yl)pyrimidin-4-yl]-2-pyridinyl]ethynyl]-1H-indazole has a molecular weight of 462.49 g/mol, XLogP of 4.48, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-5-[2-[6-[2-(5-methoxy-1,3-dihydroisoindol-2-yl)pyrimidin-4-yl]-2-pyridinyl]ethynyl]-1H-indazole is sourced from PubChem (CID 155590162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).