3-[5-fluoro-2-(hydroxymethyl)-3-[1-methyl-5-[[6-[4-(oxetan-3-yl)piperazin-1-yl]pyridazin-3-yl]amino]-6-oxo-3-pyridinyl]phenyl]-6,7,8,9-tetrahydro-[1]benzothiolo[2,3-d]pyridazin-4-one

C34H35FN8O4S — CID 54597108

IUPAC3-[5-fluoro-2-(hydroxymethyl)-3-[1-methyl-5-[[6-[4-(oxetan-3-yl)piperazin-1-yl]pyridazin-3-yl]amino]-6-oxo-3-pyridinyl]phenyl]-6,7,8,9-tetrahydro-[1]benzothiolo[2,3-d]pyridazin-4-one
SMILESCn1cc(-c2cc(F)cc(-n3ncc4c5c(sc4c3=O)CCCC5)c2CO)cc(Nc2ccc(N3CCN(C4COC4)CC3)nn2)c1=O
InChIInChI=1S/C34H35FN8O4S/c1-40-16-20(12-27(33(40)45)37-30-6-7-31(39-38-30)42-10-8-41(9-11-42)22-18-47-19-22)24-13-21(35)14-28(26(24)17-44)43-34(46)32-25(15-36-43)23-4-2-3-5-29(23)48-32/h6-7,12-16,22,44H,2-5,8-11,17-19H2,1H3,(H,37,38)
InChIKeyUDVUMABJZYDXGP-UHFFFAOYSA-N
MW670.77 g/mol
LogP3.38
Rot. Bonds7

About 3-[5-fluoro-2-(hydroxymethyl)-3-[1-methyl-5-[[6-[4-(oxetan-3-yl)piperazin-1-yl]pyridazin-3-yl]amino]-6-oxo-3-pyridinyl]phenyl]-6,7,8,9-tetrahydro-[1]benzothiolo[2,3-d]pyridazin-4-one

3-[5-fluoro-2-(hydroxymethyl)-3-[1-methyl-5-[[6-[4-(oxetan-3-yl)piperazin-1-yl]pyridazin-3-yl]amino]-6-oxo-3-pyridinyl]phenyl]-6,7,8,9-tetrahydro-[1]benzothiolo[2,3-d]pyridazin-4-one (PubChem CID 54597108) has the molecular formula C34H35FN8O4S and a molecular weight of 670.77 g/mol. Its IUPAC name is 3-[5-fluoro-2-(hydroxymethyl)-3-[1-methyl-5-[[6-[4-(oxetan-3-yl)piperazin-1-yl]pyridazin-3-yl]amino]-6-oxo-3-pyridinyl]phenyl]-6,7,8,9-tetrahydro-[1]benzothiolo[2,3-d]pyridazin-4-one.

Molecular Properties

Compound Name3-[5-fluoro-2-(hydroxymethyl)-3-[1-methyl-5-[[6-[4-(oxetan-3-yl)piperazin-1-yl]pyridazin-3-yl]amino]-6-oxo-3-pyridinyl]phenyl]-6,7,8,9-tetrahydro-[1]benzothiolo[2,3-d]pyridazin-4-one
PubChem CID54597108
Molecular FormulaC34H35FN8O4S
Molecular Weight670.77 g/mol
Exact Mass670.25
IUPAC Name3-[5-fluoro-2-(hydroxymethyl)-3-[1-methyl-5-[[6-[4-(oxetan-3-yl)piperazin-1-yl]pyridazin-3-yl]amino]-6-oxo-3-pyridinyl]phenyl]-6,7,8,9-tetrahydro-[1]benzothiolo[2,3-d]pyridazin-4-one
SMILESCn1cc(-c2cc(F)cc(-n3ncc4c5c(sc4c3=O)CCCC5)c2CO)cc(Nc2ccc(N3CCN(C4COC4)CC3)nn2)c1=O
InChIInChI=1S/C34H35FN8O4S/c1-40-16-20(12-27(33(40)45)37-30-6-7-31(39-38-30)42-10-8-41(9-11-42)22-18-47-19-22)24-13-21(35)14-28(26(24)17-44)43-34(46)32-25(15-36-43)23-4-2-3-5-29(23)48-32/h6-7,12-16,22,44H,2-5,8-11,17-19H2,1H3,(H,37,38)
InChIKeyUDVUMABJZYDXGP-UHFFFAOYSA-N
XLogP3.38
TPSA130.64 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.77
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Analyze 3-[5-fluoro-2-(hydroxymethyl)-3-[1-methyl-5-[[6-[4-(oxetan-3-yl)piperazin-1-yl]pyridazin-3-yl]amino]-6-oxo-3-pyridinyl]phenyl]-6,7,8,9-tetrahydro-[1]benzothiolo[2,3-d]pyridazin-4-one with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[5-fluoro-2-(hydroxymethyl)-3-[1-methyl-5-[[6-[4-(oxetan-3-yl)piperazin-1-yl]pyridazin-3-yl]amino]-6-oxo-3-pyridinyl]phenyl]-6,7,8,9-tetrahydro-[1]benzothiolo[2,3-d]pyridazin-4-one?
The IUPAC name of 3-[5-fluoro-2-(hydroxymethyl)-3-[1-methyl-5-[[6-[4-(oxetan-3-yl)piperazin-1-yl]pyridazin-3-yl]amino]-6-oxo-3-pyridinyl]phenyl]-6,7,8,9-tetrahydro-[1]benzothiolo[2,3-d]pyridazin-4-one (CID 54597108) is 3-[5-fluoro-2-(hydroxymethyl)-3-[1-methyl-5-[[6-[4-(oxetan-3-yl)piperazin-1-yl]pyridazin-3-yl]amino]-6-oxo-3-pyridinyl]phenyl]-6,7,8,9-tetrahydro-[1]benzothiolo[2,3-d]pyridazin-4-one.
What is the SMILES notation for 3-[5-fluoro-2-(hydroxymethyl)-3-[1-methyl-5-[[6-[4-(oxetan-3-yl)piperazin-1-yl]pyridazin-3-yl]amino]-6-oxo-3-pyridinyl]phenyl]-6,7,8,9-tetrahydro-[1]benzothiolo[2,3-d]pyridazin-4-one?
The canonical SMILES for 3-[5-fluoro-2-(hydroxymethyl)-3-[1-methyl-5-[[6-[4-(oxetan-3-yl)piperazin-1-yl]pyridazin-3-yl]amino]-6-oxo-3-pyridinyl]phenyl]-6,7,8,9-tetrahydro-[1]benzothiolo[2,3-d]pyridazin-4-one is Cn1cc(-c2cc(F)cc(-n3ncc4c5c(sc4c3=O)CCCC5)c2CO)cc(Nc2ccc(N3CCN(C4COC4)CC3)nn2)c1=O.
What is the InChIKey of 3-[5-fluoro-2-(hydroxymethyl)-3-[1-methyl-5-[[6-[4-(oxetan-3-yl)piperazin-1-yl]pyridazin-3-yl]amino]-6-oxo-3-pyridinyl]phenyl]-6,7,8,9-tetrahydro-[1]benzothiolo[2,3-d]pyridazin-4-one?
The InChIKey is UDVUMABJZYDXGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35FN8O4S/c1-40-16-20(12-27(33(40)45)37-30-6-7-31(39-38-30)42-10-8-41(9-11-42)22-18-47-19-22)24-13-21(35)14-28(26(24)17-44)43-34(46)32-25(15-36-43)23-4-2-3-5-29(23)48-32/h6-7,12-16,22,44H,2-5,8-11,17-19H2,1H3,(H,37,38).
What are the key properties of 3-[5-fluoro-2-(hydroxymethyl)-3-[1-methyl-5-[[6-[4-(oxetan-3-yl)piperazin-1-yl]pyridazin-3-yl]amino]-6-oxo-3-pyridinyl]phenyl]-6,7,8,9-tetrahydro-[1]benzothiolo[2,3-d]pyridazin-4-one?
3-[5-fluoro-2-(hydroxymethyl)-3-[1-methyl-5-[[6-[4-(oxetan-3-yl)piperazin-1-yl]pyridazin-3-yl]amino]-6-oxo-3-pyridinyl]phenyl]-6,7,8,9-tetrahydro-[1]benzothiolo[2,3-d]pyridazin-4-one has a molecular weight of 670.77 g/mol, XLogP of 3.38, 7 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-fluoro-2-(hydroxymethyl)-3-[1-methyl-5-[[6-[4-(oxetan-3-yl)piperazin-1-yl]pyridazin-3-yl]amino]-6-oxo-3-pyridinyl]phenyl]-6,7,8,9-tetrahydro-[1]benzothiolo[2,3-d]pyridazin-4-one is sourced from PubChem (CID 54597108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).