2-[3-[[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-1,2-oxazol-5-yl]-5-propoxybenzonitrile

C25H18F2N6O2 — CID 46840534

IUPAC2-[3-[[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-1,2-oxazol-5-yl]-5-propoxybenzonitrile
SMILESCCCOc1ccc(-c2cc(Cn3cc4nc(-c5cccc(F)c5F)nc-4cn3)no2)c(C#N)c1
InChIInChI=1S/C25H18F2N6O2/c1-2-8-34-17-6-7-18(15(9-17)11-28)23-10-16(32-35-23)13-33-14-22-21(12-29-33)30-25(31-22)19-4-3-5-20(26)24(19)27/h3-7,9-10,12,14H,2,8,13H2,1H3
InChIKeyNTSUYYGEZKFPLT-UHFFFAOYSA-N
MW472.46 g/mol
LogP5.09
Rot. Bonds7

About 2-[3-[[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-1,2-oxazol-5-yl]-5-propoxybenzonitrile

2-[3-[[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-1,2-oxazol-5-yl]-5-propoxybenzonitrile (PubChem CID 46840534) has the molecular formula C25H18F2N6O2 and a molecular weight of 472.46 g/mol. Its IUPAC name is 2-[3-[[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-1,2-oxazol-5-yl]-5-propoxybenzonitrile.

Molecular Properties

Compound Name2-[3-[[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-1,2-oxazol-5-yl]-5-propoxybenzonitrile
PubChem CID46840534
Molecular FormulaC25H18F2N6O2
Molecular Weight472.46 g/mol
Exact Mass472.15
IUPAC Name2-[3-[[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-1,2-oxazol-5-yl]-5-propoxybenzonitrile
SMILESCCCOc1ccc(-c2cc(Cn3cc4nc(-c5cccc(F)c5F)nc-4cn3)no2)c(C#N)c1
InChIInChI=1S/C25H18F2N6O2/c1-2-8-34-17-6-7-18(15(9-17)11-28)23-10-16(32-35-23)13-33-14-22-21(12-29-33)30-25(31-22)19-4-3-5-20(26)24(19)27/h3-7,9-10,12,14H,2,8,13H2,1H3
InChIKeyNTSUYYGEZKFPLT-UHFFFAOYSA-N
XLogP5.09
TPSA102.65 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.46
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-1,2-oxazol-5-yl]-5-propoxybenzonitrile?
The IUPAC name of 2-[3-[[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-1,2-oxazol-5-yl]-5-propoxybenzonitrile (CID 46840534) is 2-[3-[[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-1,2-oxazol-5-yl]-5-propoxybenzonitrile.
What is the SMILES notation for 2-[3-[[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-1,2-oxazol-5-yl]-5-propoxybenzonitrile?
The canonical SMILES for 2-[3-[[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-1,2-oxazol-5-yl]-5-propoxybenzonitrile is CCCOc1ccc(-c2cc(Cn3cc4nc(-c5cccc(F)c5F)nc-4cn3)no2)c(C#N)c1.
What is the InChIKey of 2-[3-[[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-1,2-oxazol-5-yl]-5-propoxybenzonitrile?
The InChIKey is NTSUYYGEZKFPLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F2N6O2/c1-2-8-34-17-6-7-18(15(9-17)11-28)23-10-16(32-35-23)13-33-14-22-21(12-29-33)30-25(31-22)19-4-3-5-20(26)24(19)27/h3-7,9-10,12,14H,2,8,13H2,1H3.
What are the key properties of 2-[3-[[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-1,2-oxazol-5-yl]-5-propoxybenzonitrile?
2-[3-[[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-1,2-oxazol-5-yl]-5-propoxybenzonitrile has a molecular weight of 472.46 g/mol, XLogP of 5.09, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-1,2-oxazol-5-yl]-5-propoxybenzonitrile is sourced from PubChem (CID 46840534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).