3-[2,6-di(propan-2-yl)phenyl]-2-[7-(4-fluorophenyl)dibenzofuran-4-yl]imidazo[4,5-d]pyridazine

C35H29FN4O — CID 164825851

IUPAC3-[2,6-di(propan-2-yl)phenyl]-2-[7-(4-fluorophenyl)dibenzofuran-4-yl]imidazo[4,5-d]pyridazine
SMILESCC(C)c1cccc(C(C)C)c1-n1c(-c2cccc3c2oc2cc(-c4ccc(F)cc4)ccc23)nc2cnncc21
InChIInChI=1S/C35H29FN4O/c1-20(2)25-7-5-8-26(21(3)4)33(25)40-31-19-38-37-18-30(31)39-35(40)29-10-6-9-28-27-16-13-23(17-32(27)41-34(28)29)22-11-14-24(36)15-12-22/h5-21H,1-4H3
InChIKeyUEOMGURSWVOQHX-UHFFFAOYSA-N
MW540.64 g/mol
LogP9.43
Rot. Bonds5

About 3-[2,6-di(propan-2-yl)phenyl]-2-[7-(4-fluorophenyl)dibenzofuran-4-yl]imidazo[4,5-d]pyridazine

3-[2,6-di(propan-2-yl)phenyl]-2-[7-(4-fluorophenyl)dibenzofuran-4-yl]imidazo[4,5-d]pyridazine (PubChem CID 164825851) has the molecular formula C35H29FN4O and a molecular weight of 540.64 g/mol. Its IUPAC name is 3-[2,6-di(propan-2-yl)phenyl]-2-[7-(4-fluorophenyl)dibenzofuran-4-yl]imidazo[4,5-d]pyridazine.

Molecular Properties

Compound Name3-[2,6-di(propan-2-yl)phenyl]-2-[7-(4-fluorophenyl)dibenzofuran-4-yl]imidazo[4,5-d]pyridazine
PubChem CID164825851
Molecular FormulaC35H29FN4O
Molecular Weight540.64 g/mol
Exact Mass540.23
IUPAC Name3-[2,6-di(propan-2-yl)phenyl]-2-[7-(4-fluorophenyl)dibenzofuran-4-yl]imidazo[4,5-d]pyridazine
SMILESCC(C)c1cccc(C(C)C)c1-n1c(-c2cccc3c2oc2cc(-c4ccc(F)cc4)ccc23)nc2cnncc21
InChIInChI=1S/C35H29FN4O/c1-20(2)25-7-5-8-26(21(3)4)33(25)40-31-19-38-37-18-30(31)39-35(40)29-10-6-9-28-27-16-13-23(17-32(27)41-34(28)29)22-11-14-24(36)15-12-22/h5-21H,1-4H3
InChIKeyUEOMGURSWVOQHX-UHFFFAOYSA-N
XLogP9.43
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.64
LogP ≤ 59.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Mbm-55
CID 137636872
4-[7-[1-[2-(Dimethylamino)ethyl]pyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-2-[(2-fluorophenyl)methoxy]benzamide
CID 137643418
4-[7-[1-[2-(Dimethylamino)ethyl]pyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-2-[[3-(trifluoromethyl)phenyl]methoxy]benzamide
CID 137644537
1-[4-(1-Benzofuran-2-yl)phenyl]-3-cyclobutylimidazo[1,5-a]pyrazin-8-amine
CID 57960874
6-(4-fluorophenoxy)-N,N-dimethyl-3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]indole-1-carboxamide
CID 18993190
6-(4-fluorophenoxy)-N,N-dimethyl-3-[4-[(2-methylimidazo[4,5-c]pyridin-3-yl)methyl]benzoyl]indole-1-carboxamide
CID 18993243
5-(1-Benzofuran-5-ylmethyl)-2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazine
CID 57858057
5-[[4-(1-Benzofuran-2-yl)phenyl]methyl]-2-(2,3-difluorophenyl)imidazo[4,5-c]pyridine
CID 59130543
4-(aminomethyl)-N-[4-[(5-dibenzofuran-4-ylpyrazolo[1,5-c]pyrimidin-7-yl)amino]phenyl]-2-fluorobenzamide
CID 67318505
N-[4-[(5-dibenzofuran-4-ylpyrazolo[1,5-c]pyrimidin-7-yl)amino]phenyl]-4-fluorobenzamide
CID 67319839
4-(aminomethyl)-N-[3-[(5-dibenzofuran-4-ylpyrazolo[1,5-c]pyrimidin-7-yl)amino]phenyl]-2-fluorobenzamide
CID 67319889
3-[1-[2-(2-Benzofuran-1-yl)ethyl]piperidin-4-yl]-1-(4-fluorophenyl)-5-pyrimidin-2-ylindole
CID 69834822

Frequently Asked Questions

What is the IUPAC name of 3-[2,6-di(propan-2-yl)phenyl]-2-[7-(4-fluorophenyl)dibenzofuran-4-yl]imidazo[4,5-d]pyridazine?
The IUPAC name of 3-[2,6-di(propan-2-yl)phenyl]-2-[7-(4-fluorophenyl)dibenzofuran-4-yl]imidazo[4,5-d]pyridazine (CID 164825851) is 3-[2,6-di(propan-2-yl)phenyl]-2-[7-(4-fluorophenyl)dibenzofuran-4-yl]imidazo[4,5-d]pyridazine.
What is the SMILES notation for 3-[2,6-di(propan-2-yl)phenyl]-2-[7-(4-fluorophenyl)dibenzofuran-4-yl]imidazo[4,5-d]pyridazine?
The canonical SMILES for 3-[2,6-di(propan-2-yl)phenyl]-2-[7-(4-fluorophenyl)dibenzofuran-4-yl]imidazo[4,5-d]pyridazine is CC(C)c1cccc(C(C)C)c1-n1c(-c2cccc3c2oc2cc(-c4ccc(F)cc4)ccc23)nc2cnncc21.
What is the InChIKey of 3-[2,6-di(propan-2-yl)phenyl]-2-[7-(4-fluorophenyl)dibenzofuran-4-yl]imidazo[4,5-d]pyridazine?
The InChIKey is UEOMGURSWVOQHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H29FN4O/c1-20(2)25-7-5-8-26(21(3)4)33(25)40-31-19-38-37-18-30(31)39-35(40)29-10-6-9-28-27-16-13-23(17-32(27)41-34(28)29)22-11-14-24(36)15-12-22/h5-21H,1-4H3.
What are the key properties of 3-[2,6-di(propan-2-yl)phenyl]-2-[7-(4-fluorophenyl)dibenzofuran-4-yl]imidazo[4,5-d]pyridazine?
3-[2,6-di(propan-2-yl)phenyl]-2-[7-(4-fluorophenyl)dibenzofuran-4-yl]imidazo[4,5-d]pyridazine has a molecular weight of 540.64 g/mol, XLogP of 9.43, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,6-di(propan-2-yl)phenyl]-2-[7-(4-fluorophenyl)dibenzofuran-4-yl]imidazo[4,5-d]pyridazine is sourced from PubChem (CID 164825851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).