5-[4-fluoro-2-methyl-3-[2-oxo-2-(3-thiatricyclo[5.2.1.02,6]deca-2(6),4-dien-4-yl)ethyl]phenyl]-1-methyl-3-[[6-(1-methylpiperidin-4-yl)pyridazin-3-yl]amino]pyridin-2-one

C34H36FN5O2S — CID 58266973

IUPAC5-[4-fluoro-2-methyl-3-[2-oxo-2-(3-thiatricyclo[5.2.1.02,6]deca-2(6),4-dien-4-yl)ethyl]phenyl]-1-methyl-3-[[6-(1-methylpiperidin-4-yl)pyridazin-3-yl]amino]pyridin-2-one
SMILESCc1c(-c2cc(Nc3ccc(C4CCN(C)CC4)nn3)c(=O)n(C)c2)ccc(F)c1CC(=O)c1cc2c(s1)C1CCC2C1
InChIInChI=1S/C34H36FN5O2S/c1-19-24(6-7-27(35)25(19)16-30(41)31-17-26-21-4-5-22(14-21)33(26)43-31)23-15-29(34(42)40(3)18-23)36-32-9-8-28(37-38-32)20-10-12-39(2)13-11-20/h6-9,15,17-18,20-22H,4-5,10-14,16H2,1-3H3,(H,36,38)
InChIKeyOSNVFBIKHYPALN-UHFFFAOYSA-N
MW597.76 g/mol
LogP6.69
Rot. Bonds7

About 5-[4-fluoro-2-methyl-3-[2-oxo-2-(3-thiatricyclo[5.2.1.02,6]deca-2(6),4-dien-4-yl)ethyl]phenyl]-1-methyl-3-[[6-(1-methylpiperidin-4-yl)pyridazin-3-yl]amino]pyridin-2-one

5-[4-fluoro-2-methyl-3-[2-oxo-2-(3-thiatricyclo[5.2.1.02,6]deca-2(6),4-dien-4-yl)ethyl]phenyl]-1-methyl-3-[[6-(1-methylpiperidin-4-yl)pyridazin-3-yl]amino]pyridin-2-one (PubChem CID 58266973) has the molecular formula C34H36FN5O2S and a molecular weight of 597.76 g/mol. Its IUPAC name is 5-[4-fluoro-2-methyl-3-[2-oxo-2-(3-thiatricyclo[5.2.1.02,6]deca-2(6),4-dien-4-yl)ethyl]phenyl]-1-methyl-3-[[6-(1-methylpiperidin-4-yl)pyridazin-3-yl]amino]pyridin-2-one.

Molecular Properties

Compound Name5-[4-fluoro-2-methyl-3-[2-oxo-2-(3-thiatricyclo[5.2.1.02,6]deca-2(6),4-dien-4-yl)ethyl]phenyl]-1-methyl-3-[[6-(1-methylpiperidin-4-yl)pyridazin-3-yl]amino]pyridin-2-one
PubChem CID58266973
Molecular FormulaC34H36FN5O2S
Molecular Weight597.76 g/mol
Exact Mass597.26
IUPAC Name5-[4-fluoro-2-methyl-3-[2-oxo-2-(3-thiatricyclo[5.2.1.02,6]deca-2(6),4-dien-4-yl)ethyl]phenyl]-1-methyl-3-[[6-(1-methylpiperidin-4-yl)pyridazin-3-yl]amino]pyridin-2-one
SMILESCc1c(-c2cc(Nc3ccc(C4CCN(C)CC4)nn3)c(=O)n(C)c2)ccc(F)c1CC(=O)c1cc2c(s1)C1CCC2C1
InChIInChI=1S/C34H36FN5O2S/c1-19-24(6-7-27(35)25(19)16-30(41)31-17-26-21-4-5-22(14-21)33(26)43-31)23-15-29(34(42)40(3)18-23)36-32-9-8-28(37-38-32)20-10-12-39(2)13-11-20/h6-9,15,17-18,20-22H,4-5,10-14,16H2,1-3H3,(H,36,38)
InChIKeyOSNVFBIKHYPALN-UHFFFAOYSA-N
XLogP6.69
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.76
LogP ≤ 56.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 5-[4-fluoro-2-methyl-3-[2-oxo-2-(3-thiatricyclo[5.2.1.02,6]deca-2(6),4-dien-4-yl)ethyl]phenyl]-1-methyl-3-[[6-(1-methylpiperidin-4-yl)pyridazin-3-yl]amino]pyridin-2-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 5-[4-fluoro-2-methyl-3-[2-oxo-2-(3-thiatricyclo[5.2.1.02,6]deca-2(6),4-dien-4-yl)ethyl]phenyl]-1-methyl-3-[[6-(1-methylpiperidin-4-yl)pyridazin-3-yl]amino]pyridin-2-one?
The IUPAC name of 5-[4-fluoro-2-methyl-3-[2-oxo-2-(3-thiatricyclo[5.2.1.02,6]deca-2(6),4-dien-4-yl)ethyl]phenyl]-1-methyl-3-[[6-(1-methylpiperidin-4-yl)pyridazin-3-yl]amino]pyridin-2-one (CID 58266973) is 5-[4-fluoro-2-methyl-3-[2-oxo-2-(3-thiatricyclo[5.2.1.02,6]deca-2(6),4-dien-4-yl)ethyl]phenyl]-1-methyl-3-[[6-(1-methylpiperidin-4-yl)pyridazin-3-yl]amino]pyridin-2-one.
What is the SMILES notation for 5-[4-fluoro-2-methyl-3-[2-oxo-2-(3-thiatricyclo[5.2.1.02,6]deca-2(6),4-dien-4-yl)ethyl]phenyl]-1-methyl-3-[[6-(1-methylpiperidin-4-yl)pyridazin-3-yl]amino]pyridin-2-one?
The canonical SMILES for 5-[4-fluoro-2-methyl-3-[2-oxo-2-(3-thiatricyclo[5.2.1.02,6]deca-2(6),4-dien-4-yl)ethyl]phenyl]-1-methyl-3-[[6-(1-methylpiperidin-4-yl)pyridazin-3-yl]amino]pyridin-2-one is Cc1c(-c2cc(Nc3ccc(C4CCN(C)CC4)nn3)c(=O)n(C)c2)ccc(F)c1CC(=O)c1cc2c(s1)C1CCC2C1.
What is the InChIKey of 5-[4-fluoro-2-methyl-3-[2-oxo-2-(3-thiatricyclo[5.2.1.02,6]deca-2(6),4-dien-4-yl)ethyl]phenyl]-1-methyl-3-[[6-(1-methylpiperidin-4-yl)pyridazin-3-yl]amino]pyridin-2-one?
The InChIKey is OSNVFBIKHYPALN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36FN5O2S/c1-19-24(6-7-27(35)25(19)16-30(41)31-17-26-21-4-5-22(14-21)33(26)43-31)23-15-29(34(42)40(3)18-23)36-32-9-8-28(37-38-32)20-10-12-39(2)13-11-20/h6-9,15,17-18,20-22H,4-5,10-14,16H2,1-3H3,(H,36,38).
What are the key properties of 5-[4-fluoro-2-methyl-3-[2-oxo-2-(3-thiatricyclo[5.2.1.02,6]deca-2(6),4-dien-4-yl)ethyl]phenyl]-1-methyl-3-[[6-(1-methylpiperidin-4-yl)pyridazin-3-yl]amino]pyridin-2-one?
5-[4-fluoro-2-methyl-3-[2-oxo-2-(3-thiatricyclo[5.2.1.02,6]deca-2(6),4-dien-4-yl)ethyl]phenyl]-1-methyl-3-[[6-(1-methylpiperidin-4-yl)pyridazin-3-yl]amino]pyridin-2-one has a molecular weight of 597.76 g/mol, XLogP of 6.69, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-fluoro-2-methyl-3-[2-oxo-2-(3-thiatricyclo[5.2.1.02,6]deca-2(6),4-dien-4-yl)ethyl]phenyl]-1-methyl-3-[[6-(1-methylpiperidin-4-yl)pyridazin-3-yl]amino]pyridin-2-one is sourced from PubChem (CID 58266973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).