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

C32H33FN6O2S — CID 58267021

IUPAC5-[5-fluoro-6-[2-oxo-2-(3-thiatricyclo[5.2.1.02,6]deca-2(6),4-dien-4-yl)ethyl]-2-pyridinyl]-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)n4)cn(C)c3=O)nn2)CC1
InChIInChI=1S/C32H33FN6O2S/c1-38-11-9-18(10-12-38)25-7-8-30(37-36-25)35-27-14-21(17-39(2)32(27)41)24-6-5-23(33)26(34-24)16-28(40)29-15-22-19-3-4-20(13-19)31(22)42-29/h5-8,14-15,17-20H,3-4,9-13,16H2,1-2H3,(H,35,37)
InChIKeyAXDPPOKHIFDROD-UHFFFAOYSA-N
MW584.72 g/mol
LogP5.78
Rot. Bonds7

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

5-[5-fluoro-6-[2-oxo-2-(3-thiatricyclo[5.2.1.02,6]deca-2(6),4-dien-4-yl)ethyl]-2-pyridinyl]-1-methyl-3-[[6-(1-methylpiperidin-4-yl)pyridazin-3-yl]amino]pyridin-2-one (PubChem CID 58267021) has the molecular formula C32H33FN6O2S and a molecular weight of 584.72 g/mol. Its IUPAC name is 5-[5-fluoro-6-[2-oxo-2-(3-thiatricyclo[5.2.1.02,6]deca-2(6),4-dien-4-yl)ethyl]-2-pyridinyl]-1-methyl-3-[[6-(1-methylpiperidin-4-yl)pyridazin-3-yl]amino]pyridin-2-one.

Molecular Properties

Compound Name5-[5-fluoro-6-[2-oxo-2-(3-thiatricyclo[5.2.1.02,6]deca-2(6),4-dien-4-yl)ethyl]-2-pyridinyl]-1-methyl-3-[[6-(1-methylpiperidin-4-yl)pyridazin-3-yl]amino]pyridin-2-one
PubChem CID58267021
Molecular FormulaC32H33FN6O2S
Molecular Weight584.72 g/mol
Exact Mass584.24
IUPAC Name5-[5-fluoro-6-[2-oxo-2-(3-thiatricyclo[5.2.1.02,6]deca-2(6),4-dien-4-yl)ethyl]-2-pyridinyl]-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)n4)cn(C)c3=O)nn2)CC1
InChIInChI=1S/C32H33FN6O2S/c1-38-11-9-18(10-12-38)25-7-8-30(37-36-25)35-27-14-21(17-39(2)32(27)41)24-6-5-23(33)26(34-24)16-28(40)29-15-22-19-3-4-20(13-19)31(22)42-29/h5-8,14-15,17-20H,3-4,9-13,16H2,1-2H3,(H,35,37)
InChIKeyAXDPPOKHIFDROD-UHFFFAOYSA-N
XLogP5.78
TPSA93.01 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.72
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 5-[5-fluoro-6-[2-oxo-2-(3-thiatricyclo[5.2.1.02,6]deca-2(6),4-dien-4-yl)ethyl]-2-pyridinyl]-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-[5-fluoro-6-[2-oxo-2-(3-thiatricyclo[5.2.1.02,6]deca-2(6),4-dien-4-yl)ethyl]-2-pyridinyl]-1-methyl-3-[[6-(1-methylpiperidin-4-yl)pyridazin-3-yl]amino]pyridin-2-one?
The IUPAC name of 5-[5-fluoro-6-[2-oxo-2-(3-thiatricyclo[5.2.1.02,6]deca-2(6),4-dien-4-yl)ethyl]-2-pyridinyl]-1-methyl-3-[[6-(1-methylpiperidin-4-yl)pyridazin-3-yl]amino]pyridin-2-one (CID 58267021) is 5-[5-fluoro-6-[2-oxo-2-(3-thiatricyclo[5.2.1.02,6]deca-2(6),4-dien-4-yl)ethyl]-2-pyridinyl]-1-methyl-3-[[6-(1-methylpiperidin-4-yl)pyridazin-3-yl]amino]pyridin-2-one.
What is the SMILES notation for 5-[5-fluoro-6-[2-oxo-2-(3-thiatricyclo[5.2.1.02,6]deca-2(6),4-dien-4-yl)ethyl]-2-pyridinyl]-1-methyl-3-[[6-(1-methylpiperidin-4-yl)pyridazin-3-yl]amino]pyridin-2-one?
The canonical SMILES for 5-[5-fluoro-6-[2-oxo-2-(3-thiatricyclo[5.2.1.02,6]deca-2(6),4-dien-4-yl)ethyl]-2-pyridinyl]-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)n4)cn(C)c3=O)nn2)CC1.
What is the InChIKey of 5-[5-fluoro-6-[2-oxo-2-(3-thiatricyclo[5.2.1.02,6]deca-2(6),4-dien-4-yl)ethyl]-2-pyridinyl]-1-methyl-3-[[6-(1-methylpiperidin-4-yl)pyridazin-3-yl]amino]pyridin-2-one?
The InChIKey is AXDPPOKHIFDROD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33FN6O2S/c1-38-11-9-18(10-12-38)25-7-8-30(37-36-25)35-27-14-21(17-39(2)32(27)41)24-6-5-23(33)26(34-24)16-28(40)29-15-22-19-3-4-20(13-19)31(22)42-29/h5-8,14-15,17-20H,3-4,9-13,16H2,1-2H3,(H,35,37).
What are the key properties of 5-[5-fluoro-6-[2-oxo-2-(3-thiatricyclo[5.2.1.02,6]deca-2(6),4-dien-4-yl)ethyl]-2-pyridinyl]-1-methyl-3-[[6-(1-methylpiperidin-4-yl)pyridazin-3-yl]amino]pyridin-2-one?
5-[5-fluoro-6-[2-oxo-2-(3-thiatricyclo[5.2.1.02,6]deca-2(6),4-dien-4-yl)ethyl]-2-pyridinyl]-1-methyl-3-[[6-(1-methylpiperidin-4-yl)pyridazin-3-yl]amino]pyridin-2-one has a molecular weight of 584.72 g/mol, XLogP of 5.78, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-fluoro-6-[2-oxo-2-(3-thiatricyclo[5.2.1.02,6]deca-2(6),4-dien-4-yl)ethyl]-2-pyridinyl]-1-methyl-3-[[6-(1-methylpiperidin-4-yl)pyridazin-3-yl]amino]pyridin-2-one is sourced from PubChem (CID 58267021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).