4-[2-[4-[2-(1-ethylpiperidin-4-yl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]acetyl]-2-(4-fluorophenyl)pyridazin-3-one

C32H28F2N4O3S — CID 123607263

IUPAC4-[2-[4-[2-(1-ethylpiperidin-4-yl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]acetyl]-2-(4-fluorophenyl)pyridazin-3-one
SMILESCCN1CCC(c2cc3nccc(Oc4ccc(CC(=O)c5ccnn(-c6ccc(F)cc6)c5=O)cc4F)c3s2)CC1
InChIInChI=1S/C32H28F2N4O3S/c1-2-37-15-11-21(12-16-37)30-19-26-31(42-30)29(10-13-35-26)41-28-8-3-20(17-25(28)34)18-27(39)24-9-14-36-38(32(24)40)23-6-4-22(33)5-7-23/h3-10,13-14,17,19,21H,2,11-12,15-16,18H2,1H3
InChIKeyMDXYXMJGWYLIFL-UHFFFAOYSA-N
MW586.66 g/mol
LogP6.54
Rot. Bonds8

About 4-[2-[4-[2-(1-ethylpiperidin-4-yl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]acetyl]-2-(4-fluorophenyl)pyridazin-3-one

4-[2-[4-[2-(1-ethylpiperidin-4-yl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]acetyl]-2-(4-fluorophenyl)pyridazin-3-one (PubChem CID 123607263) has the molecular formula C32H28F2N4O3S and a molecular weight of 586.66 g/mol. Its IUPAC name is 4-[2-[4-[2-(1-ethylpiperidin-4-yl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]acetyl]-2-(4-fluorophenyl)pyridazin-3-one.

Molecular Properties

Compound Name4-[2-[4-[2-(1-ethylpiperidin-4-yl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]acetyl]-2-(4-fluorophenyl)pyridazin-3-one
PubChem CID123607263
Molecular FormulaC32H28F2N4O3S
Molecular Weight586.66 g/mol
Exact Mass586.19
IUPAC Name4-[2-[4-[2-(1-ethylpiperidin-4-yl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]acetyl]-2-(4-fluorophenyl)pyridazin-3-one
SMILESCCN1CCC(c2cc3nccc(Oc4ccc(CC(=O)c5ccnn(-c6ccc(F)cc6)c5=O)cc4F)c3s2)CC1
InChIInChI=1S/C32H28F2N4O3S/c1-2-37-15-11-21(12-16-37)30-19-26-31(42-30)29(10-13-35-26)41-28-8-3-20(17-25(28)34)18-27(39)24-9-14-36-38(32(24)40)23-6-4-22(33)5-7-23/h3-10,13-14,17,19,21H,2,11-12,15-16,18H2,1H3
InChIKeyMDXYXMJGWYLIFL-UHFFFAOYSA-N
XLogP6.54
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.66
LogP ≤ 56.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 4-[2-[4-[2-(1-ethylpiperidin-4-yl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]acetyl]-2-(4-fluorophenyl)pyridazin-3-one with MolForge

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

Launch Full Analysis

Related Compounds

4-[2-[3-fluoro-4-[2-(1-methylpiperidin-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetyl]-2-(4-fluorophenyl)pyridazin-3-one
CID 123172228
4-[2-[3-fluoro-4-[2-(4-oxocyclohexyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetyl]-2-(4-fluorophenyl)pyridazin-3-one
CID 123364408
[3-fluoro-4-[2-(1-methylpiperidin-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-[2-(4-fluorophenyl)-3-oxopyridazine-4-carbonyl]azanium
CID 143678264
4-[2-[3-fluoro-4-[[3-[1-(2-hydroxyethyl)piperidin-4-yl]oxy-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]acetyl]-2-(4-fluorophenyl)pyridazin-3-one
CID 58286842
4-[2-[4-[[3-(1-acetylpiperidin-4-yl)oxy-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-3-fluorophenyl]acetyl]-2-(4-fluorophenyl)pyridazin-3-one;hydrochloride
CID 159653700
4-[2-[3-fluoro-4-[[3-(2-morpholin-4-ylethoxy)-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]acetyl]-2-(4-fluorophenyl)pyridazin-3-one
CID 58286882
4-[2-[3-fluoro-4-[[3-[[(2R)-2-(methoxymethyl)cyclopentyl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]acetyl]-2-(4-fluorophenyl)pyridazin-3-one
CID 159461052
3-[[4-[2-fluoro-4-[2-[2-(4-fluorophenyl)-3-oxopyridazin-4-yl]-2-oxoethyl]phenoxy]-1H-pyrazolo[3,4-b]pyridin-3-yl]amino]-N,N-dimethylcyclobutane-1-carboxamide
CID 148899126
4-[2-[4-[[3-[[(2R)-2,3-dihydroxypropyl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-3-fluorophenyl]acetyl]-2-(4-fluorophenyl)pyridazin-3-one
CID 159985983
2-(4-fluorophenyl)-N-[3-fluoro-4-[[2-(1-propan-2-ylpiperidin-4-yl)thieno[3,2-b]pyridin-7-yl]methyl]phenyl]-3-oxopyridazine-4-carboxamide
CID 71098056
N-[3-fluoro-4-(2-iodothieno[3,2-b]pyridin-7-yl)oxyphenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide
CID 67348506
N-[4-[[3-(1-ethylpiperidin-4-yl)oxy-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-3-fluorophenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide
CID 67221164

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[2-(1-ethylpiperidin-4-yl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]acetyl]-2-(4-fluorophenyl)pyridazin-3-one?
The IUPAC name of 4-[2-[4-[2-(1-ethylpiperidin-4-yl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]acetyl]-2-(4-fluorophenyl)pyridazin-3-one (CID 123607263) is 4-[2-[4-[2-(1-ethylpiperidin-4-yl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]acetyl]-2-(4-fluorophenyl)pyridazin-3-one.
What is the SMILES notation for 4-[2-[4-[2-(1-ethylpiperidin-4-yl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]acetyl]-2-(4-fluorophenyl)pyridazin-3-one?
The canonical SMILES for 4-[2-[4-[2-(1-ethylpiperidin-4-yl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]acetyl]-2-(4-fluorophenyl)pyridazin-3-one is CCN1CCC(c2cc3nccc(Oc4ccc(CC(=O)c5ccnn(-c6ccc(F)cc6)c5=O)cc4F)c3s2)CC1.
What is the InChIKey of 4-[2-[4-[2-(1-ethylpiperidin-4-yl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]acetyl]-2-(4-fluorophenyl)pyridazin-3-one?
The InChIKey is MDXYXMJGWYLIFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28F2N4O3S/c1-2-37-15-11-21(12-16-37)30-19-26-31(42-30)29(10-13-35-26)41-28-8-3-20(17-25(28)34)18-27(39)24-9-14-36-38(32(24)40)23-6-4-22(33)5-7-23/h3-10,13-14,17,19,21H,2,11-12,15-16,18H2,1H3.
What are the key properties of 4-[2-[4-[2-(1-ethylpiperidin-4-yl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]acetyl]-2-(4-fluorophenyl)pyridazin-3-one?
4-[2-[4-[2-(1-ethylpiperidin-4-yl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]acetyl]-2-(4-fluorophenyl)pyridazin-3-one has a molecular weight of 586.66 g/mol, XLogP of 6.54, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-[2-(1-ethylpiperidin-4-yl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]acetyl]-2-(4-fluorophenyl)pyridazin-3-one is sourced from PubChem (CID 123607263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).