5-[2,4-difluoro-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

C33H33F2N5O2S — CID 58266988

IUPAC5-[2,4-difluoro-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
SMILESCN1CCC(c2ccc(Nc3cc(-c4ccc(F)c(CC(=O)c5cc6c(s5)C5CCC6C5)c4F)cn(C)c3=O)nn2)CC1
InChIInChI=1S/C33H33F2N5O2S/c1-39-11-9-18(10-12-39)26-7-8-30(38-37-26)36-27-14-21(17-40(2)33(27)42)22-5-6-25(34)24(31(22)35)15-28(41)29-16-23-19-3-4-20(13-19)32(23)43-29/h5-8,14,16-20H,3-4,9-13,15H2,1-2H3,(H,36,38)
InChIKeyIZJTZGCUNXUEEN-UHFFFAOYSA-N
MW601.72 g/mol
LogP6.52
Rot. Bonds7

About 5-[2,4-difluoro-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-[2,4-difluoro-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 58266988) has the molecular formula C33H33F2N5O2S and a molecular weight of 601.72 g/mol. Its IUPAC name is 5-[2,4-difluoro-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-[2,4-difluoro-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 CID58266988
Molecular FormulaC33H33F2N5O2S
Molecular Weight601.72 g/mol
Exact Mass601.23
IUPAC Name5-[2,4-difluoro-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
SMILESCN1CCC(c2ccc(Nc3cc(-c4ccc(F)c(CC(=O)c5cc6c(s5)C5CCC6C5)c4F)cn(C)c3=O)nn2)CC1
InChIInChI=1S/C33H33F2N5O2S/c1-39-11-9-18(10-12-39)26-7-8-30(38-37-26)36-27-14-21(17-40(2)33(27)42)22-5-6-25(34)24(31(22)35)15-28(41)29-16-23-19-3-4-20(13-19)32(23)43-29/h5-8,14,16-20H,3-4,9-13,15H2,1-2H3,(H,36,38)
InChIKeyIZJTZGCUNXUEEN-UHFFFAOYSA-N
XLogP6.52
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.72
LogP ≤ 56.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 5-[2,4-difluoro-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

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Frequently Asked Questions

What is the IUPAC name of 5-[2,4-difluoro-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-[2,4-difluoro-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 58266988) is 5-[2,4-difluoro-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-[2,4-difluoro-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-[2,4-difluoro-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 CN1CCC(c2ccc(Nc3cc(-c4ccc(F)c(CC(=O)c5cc6c(s5)C5CCC6C5)c4F)cn(C)c3=O)nn2)CC1.
What is the InChIKey of 5-[2,4-difluoro-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 IZJTZGCUNXUEEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33F2N5O2S/c1-39-11-9-18(10-12-39)26-7-8-30(38-37-26)36-27-14-21(17-40(2)33(27)42)22-5-6-25(34)24(31(22)35)15-28(41)29-16-23-19-3-4-20(13-19)32(23)43-29/h5-8,14,16-20H,3-4,9-13,15H2,1-2H3,(H,36,38).
What are the key properties of 5-[2,4-difluoro-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-[2,4-difluoro-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 601.72 g/mol, XLogP of 6.52, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2,4-difluoro-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 58266988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).