4-[2-[3-fluoro-4-[2-(4-oxocyclohexyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetyl]-2-(4-fluorophenyl)pyridazin-3-one

C31H23F2N3O4S — CID 123364408

IUPAC4-[2-[3-fluoro-4-[2-(4-oxocyclohexyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetyl]-2-(4-fluorophenyl)pyridazin-3-one
SMILESO=C1CCC(c2cc3nccc(Oc4ccc(CC(=O)c5ccnn(-c6ccc(F)cc6)c5=O)cc4F)c3s2)CC1
InChIInChI=1S/C31H23F2N3O4S/c32-20-4-6-21(7-5-20)36-31(39)23(11-14-35-36)26(38)16-18-1-10-27(24(33)15-18)40-28-12-13-34-25-17-29(41-30(25)28)19-2-8-22(37)9-3-19/h1,4-7,10-15,17,19H,2-3,8-9,16H2
InChIKeyRUQVCADJYJTYDL-UHFFFAOYSA-N
MW571.61 g/mol
LogP6.56
Rot. Bonds7

About 4-[2-[3-fluoro-4-[2-(4-oxocyclohexyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetyl]-2-(4-fluorophenyl)pyridazin-3-one

4-[2-[3-fluoro-4-[2-(4-oxocyclohexyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetyl]-2-(4-fluorophenyl)pyridazin-3-one (PubChem CID 123364408) has the molecular formula C31H23F2N3O4S and a molecular weight of 571.61 g/mol. Its IUPAC name is 4-[2-[3-fluoro-4-[2-(4-oxocyclohexyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetyl]-2-(4-fluorophenyl)pyridazin-3-one.

Molecular Properties

Compound Name4-[2-[3-fluoro-4-[2-(4-oxocyclohexyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetyl]-2-(4-fluorophenyl)pyridazin-3-one
PubChem CID123364408
Molecular FormulaC31H23F2N3O4S
Molecular Weight571.61 g/mol
Exact Mass571.14
IUPAC Name4-[2-[3-fluoro-4-[2-(4-oxocyclohexyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetyl]-2-(4-fluorophenyl)pyridazin-3-one
SMILESO=C1CCC(c2cc3nccc(Oc4ccc(CC(=O)c5ccnn(-c6ccc(F)cc6)c5=O)cc4F)c3s2)CC1
InChIInChI=1S/C31H23F2N3O4S/c32-20-4-6-21(7-5-20)36-31(39)23(11-14-35-36)26(38)16-18-1-10-27(24(33)15-18)40-28-12-13-34-25-17-29(41-30(25)28)19-2-8-22(37)9-3-19/h1,4-7,10-15,17,19H,2-3,8-9,16H2
InChIKeyRUQVCADJYJTYDL-UHFFFAOYSA-N
XLogP6.56
TPSA91.15 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.61
LogP ≤ 56.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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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-[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
[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
N-[3-fluoro-4-(2-iodothieno[3,2-b]pyridin-7-yl)oxyphenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide
CID 67348506
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-[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-[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
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
N,1-dimethylpiperidin-4-amine;N-[3-fluoro-4-[2-(4-formylphenyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide
CID 143678366
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

Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-fluoro-4-[2-(4-oxocyclohexyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetyl]-2-(4-fluorophenyl)pyridazin-3-one?
The IUPAC name of 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) is 4-[2-[3-fluoro-4-[2-(4-oxocyclohexyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetyl]-2-(4-fluorophenyl)pyridazin-3-one.
What is the SMILES notation for 4-[2-[3-fluoro-4-[2-(4-oxocyclohexyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetyl]-2-(4-fluorophenyl)pyridazin-3-one?
The canonical SMILES for 4-[2-[3-fluoro-4-[2-(4-oxocyclohexyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetyl]-2-(4-fluorophenyl)pyridazin-3-one is O=C1CCC(c2cc3nccc(Oc4ccc(CC(=O)c5ccnn(-c6ccc(F)cc6)c5=O)cc4F)c3s2)CC1.
What is the InChIKey of 4-[2-[3-fluoro-4-[2-(4-oxocyclohexyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetyl]-2-(4-fluorophenyl)pyridazin-3-one?
The InChIKey is RUQVCADJYJTYDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H23F2N3O4S/c32-20-4-6-21(7-5-20)36-31(39)23(11-14-35-36)26(38)16-18-1-10-27(24(33)15-18)40-28-12-13-34-25-17-29(41-30(25)28)19-2-8-22(37)9-3-19/h1,4-7,10-15,17,19H,2-3,8-9,16H2.
What are the key properties of 4-[2-[3-fluoro-4-[2-(4-oxocyclohexyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetyl]-2-(4-fluorophenyl)pyridazin-3-one?
4-[2-[3-fluoro-4-[2-(4-oxocyclohexyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetyl]-2-(4-fluorophenyl)pyridazin-3-one has a molecular weight of 571.61 g/mol, XLogP of 6.56, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3-fluoro-4-[2-(4-oxocyclohexyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetyl]-2-(4-fluorophenyl)pyridazin-3-one is sourced from PubChem (CID 123364408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).