6-[difluoro-[6-(1-propan-2-ylindol-5-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]quinoline

C26H20F2N6 — CID 177380762

IUPAC6-[difluoro-[6-(1-propan-2-ylindol-5-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]quinoline
SMILESCC(C)n1ccc2cc(-c3ccc4nnc(C(F)(F)c5ccc6ncccc6c5)n4n3)ccc21
InChIInChI=1S/C26H20F2N6/c1-16(2)33-13-11-19-14-18(5-9-23(19)33)22-8-10-24-30-31-25(34(24)32-22)26(27,28)20-6-7-21-17(15-20)4-3-12-29-21/h3-16H,1-2H3
InChIKeyOEOXQPSRNGSHKK-UHFFFAOYSA-N
MW454.48 g/mol
LogP6.02
Rot. Bonds4

About 6-[difluoro-[6-(1-propan-2-ylindol-5-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]quinoline

6-[difluoro-[6-(1-propan-2-ylindol-5-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]quinoline (PubChem CID 177380762) has the molecular formula C26H20F2N6 and a molecular weight of 454.48 g/mol. Its IUPAC name is 6-[difluoro-[6-(1-propan-2-ylindol-5-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]quinoline.

Molecular Properties

Compound Name6-[difluoro-[6-(1-propan-2-ylindol-5-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]quinoline
PubChem CID177380762
Molecular FormulaC26H20F2N6
Molecular Weight454.48 g/mol
Exact Mass454.17
IUPAC Name6-[difluoro-[6-(1-propan-2-ylindol-5-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]quinoline
SMILESCC(C)n1ccc2cc(-c3ccc4nnc(C(F)(F)c5ccc6ncccc6c5)n4n3)ccc21
InChIInChI=1S/C26H20F2N6/c1-16(2)33-13-11-19-14-18(5-9-23(19)33)22-8-10-24-30-31-25(34(24)32-22)26(27,28)20-6-7-21-17(15-20)4-3-12-29-21/h3-16H,1-2H3
InChIKeyOEOXQPSRNGSHKK-UHFFFAOYSA-N
XLogP6.02
TPSA60.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.48
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[difluoro-[6-(1-propan-2-ylindol-5-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]quinoline?
The IUPAC name of 6-[difluoro-[6-(1-propan-2-ylindol-5-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]quinoline (CID 177380762) is 6-[difluoro-[6-(1-propan-2-ylindol-5-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]quinoline.
What is the SMILES notation for 6-[difluoro-[6-(1-propan-2-ylindol-5-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]quinoline?
The canonical SMILES for 6-[difluoro-[6-(1-propan-2-ylindol-5-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]quinoline is CC(C)n1ccc2cc(-c3ccc4nnc(C(F)(F)c5ccc6ncccc6c5)n4n3)ccc21.
What is the InChIKey of 6-[difluoro-[6-(1-propan-2-ylindol-5-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]quinoline?
The InChIKey is OEOXQPSRNGSHKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F2N6/c1-16(2)33-13-11-19-14-18(5-9-23(19)33)22-8-10-24-30-31-25(34(24)32-22)26(27,28)20-6-7-21-17(15-20)4-3-12-29-21/h3-16H,1-2H3.
What are the key properties of 6-[difluoro-[6-(1-propan-2-ylindol-5-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]quinoline?
6-[difluoro-[6-(1-propan-2-ylindol-5-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]quinoline has a molecular weight of 454.48 g/mol, XLogP of 6.02, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[difluoro-[6-(1-propan-2-ylindol-5-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]quinoline is sourced from PubChem (CID 177380762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).