N-[2-[[6-[[5-[5-fluoro-2-(hydroxymethyl)-3-(4-oxo-6,7,8,9-tetrahydro-[1]benzothiolo[2,3-d]pyridazin-3-yl)phenyl]-1-methyl-2-oxo-3-pyridinyl]amino]-2-pyridinyl]oxy]ethyl]but-2-ynamide

C34H31FN6O5S — CID 118116477

IUPACN-[2-[[6-[[5-[5-fluoro-2-(hydroxymethyl)-3-(4-oxo-6,7,8,9-tetrahydro-[1]benzothiolo[2,3-d]pyridazin-3-yl)phenyl]-1-methyl-2-oxo-3-pyridinyl]amino]-2-pyridinyl]oxy]ethyl]but-2-ynamide
SMILESCC#CC(=O)NCCOc1cccc(Nc2cc(-c3cc(F)cc(-n4ncc5c6c(sc5c4=O)CCCC6)c3CO)cn(C)c2=O)n1
InChIInChI=1S/C34H31FN6O5S/c1-3-7-30(43)36-12-13-46-31-11-6-10-29(39-31)38-26-14-20(18-40(2)33(26)44)23-15-21(35)16-27(25(23)19-42)41-34(45)32-24(17-37-41)22-8-4-5-9-28(22)47-32/h6,10-11,14-18,42H,4-5,8-9,12-13,19H2,1-2H3,(H,36,43)(H,38,39)
InChIKeyXPQAHVKNSSZOHK-UHFFFAOYSA-N
MW654.72 g/mol
LogP3.98
Rot. Bonds9

About N-[2-[[6-[[5-[5-fluoro-2-(hydroxymethyl)-3-(4-oxo-6,7,8,9-tetrahydro-[1]benzothiolo[2,3-d]pyridazin-3-yl)phenyl]-1-methyl-2-oxo-3-pyridinyl]amino]-2-pyridinyl]oxy]ethyl]but-2-ynamide

N-[2-[[6-[[5-[5-fluoro-2-(hydroxymethyl)-3-(4-oxo-6,7,8,9-tetrahydro-[1]benzothiolo[2,3-d]pyridazin-3-yl)phenyl]-1-methyl-2-oxo-3-pyridinyl]amino]-2-pyridinyl]oxy]ethyl]but-2-ynamide (PubChem CID 118116477) has the molecular formula C34H31FN6O5S and a molecular weight of 654.72 g/mol. Its IUPAC name is N-[2-[[6-[[5-[5-fluoro-2-(hydroxymethyl)-3-(4-oxo-6,7,8,9-tetrahydro-[1]benzothiolo[2,3-d]pyridazin-3-yl)phenyl]-1-methyl-2-oxo-3-pyridinyl]amino]-2-pyridinyl]oxy]ethyl]but-2-ynamide.

Molecular Properties

Compound NameN-[2-[[6-[[5-[5-fluoro-2-(hydroxymethyl)-3-(4-oxo-6,7,8,9-tetrahydro-[1]benzothiolo[2,3-d]pyridazin-3-yl)phenyl]-1-methyl-2-oxo-3-pyridinyl]amino]-2-pyridinyl]oxy]ethyl]but-2-ynamide
PubChem CID118116477
Molecular FormulaC34H31FN6O5S
Molecular Weight654.72 g/mol
Exact Mass654.21
IUPAC NameN-[2-[[6-[[5-[5-fluoro-2-(hydroxymethyl)-3-(4-oxo-6,7,8,9-tetrahydro-[1]benzothiolo[2,3-d]pyridazin-3-yl)phenyl]-1-methyl-2-oxo-3-pyridinyl]amino]-2-pyridinyl]oxy]ethyl]but-2-ynamide
SMILESCC#CC(=O)NCCOc1cccc(Nc2cc(-c3cc(F)cc(-n4ncc5c6c(sc5c4=O)CCCC6)c3CO)cn(C)c2=O)n1
InChIInChI=1S/C34H31FN6O5S/c1-3-7-30(43)36-12-13-46-31-11-6-10-29(39-31)38-26-14-20(18-40(2)33(26)44)23-15-21(35)16-27(25(23)19-42)41-34(45)32-24(17-37-41)22-8-4-5-9-28(22)47-32/h6,10-11,14-18,42H,4-5,8-9,12-13,19H2,1-2H3,(H,36,43)(H,38,39)
InChIKeyXPQAHVKNSSZOHK-UHFFFAOYSA-N
XLogP3.98
TPSA140.37 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.72
LogP ≤ 53.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze N-[2-[[6-[[5-[5-fluoro-2-(hydroxymethyl)-3-(4-oxo-6,7,8,9-tetrahydro-[1]benzothiolo[2,3-d]pyridazin-3-yl)phenyl]-1-methyl-2-oxo-3-pyridinyl]amino]-2-pyridinyl]oxy]ethyl]but-2-ynamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[6-[[5-[5-fluoro-2-(hydroxymethyl)-3-(4-oxo-6,7,8,9-tetrahydro-[1]benzothiolo[2,3-d]pyridazin-3-yl)phenyl]-1-methyl-2-oxo-3-pyridinyl]amino]-2-pyridinyl]oxy]ethyl]but-2-ynamide?
The IUPAC name of N-[2-[[6-[[5-[5-fluoro-2-(hydroxymethyl)-3-(4-oxo-6,7,8,9-tetrahydro-[1]benzothiolo[2,3-d]pyridazin-3-yl)phenyl]-1-methyl-2-oxo-3-pyridinyl]amino]-2-pyridinyl]oxy]ethyl]but-2-ynamide (CID 118116477) is N-[2-[[6-[[5-[5-fluoro-2-(hydroxymethyl)-3-(4-oxo-6,7,8,9-tetrahydro-[1]benzothiolo[2,3-d]pyridazin-3-yl)phenyl]-1-methyl-2-oxo-3-pyridinyl]amino]-2-pyridinyl]oxy]ethyl]but-2-ynamide.
What is the SMILES notation for N-[2-[[6-[[5-[5-fluoro-2-(hydroxymethyl)-3-(4-oxo-6,7,8,9-tetrahydro-[1]benzothiolo[2,3-d]pyridazin-3-yl)phenyl]-1-methyl-2-oxo-3-pyridinyl]amino]-2-pyridinyl]oxy]ethyl]but-2-ynamide?
The canonical SMILES for N-[2-[[6-[[5-[5-fluoro-2-(hydroxymethyl)-3-(4-oxo-6,7,8,9-tetrahydro-[1]benzothiolo[2,3-d]pyridazin-3-yl)phenyl]-1-methyl-2-oxo-3-pyridinyl]amino]-2-pyridinyl]oxy]ethyl]but-2-ynamide is CC#CC(=O)NCCOc1cccc(Nc2cc(-c3cc(F)cc(-n4ncc5c6c(sc5c4=O)CCCC6)c3CO)cn(C)c2=O)n1.
What is the InChIKey of N-[2-[[6-[[5-[5-fluoro-2-(hydroxymethyl)-3-(4-oxo-6,7,8,9-tetrahydro-[1]benzothiolo[2,3-d]pyridazin-3-yl)phenyl]-1-methyl-2-oxo-3-pyridinyl]amino]-2-pyridinyl]oxy]ethyl]but-2-ynamide?
The InChIKey is XPQAHVKNSSZOHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31FN6O5S/c1-3-7-30(43)36-12-13-46-31-11-6-10-29(39-31)38-26-14-20(18-40(2)33(26)44)23-15-21(35)16-27(25(23)19-42)41-34(45)32-24(17-37-41)22-8-4-5-9-28(22)47-32/h6,10-11,14-18,42H,4-5,8-9,12-13,19H2,1-2H3,(H,36,43)(H,38,39).
What are the key properties of N-[2-[[6-[[5-[5-fluoro-2-(hydroxymethyl)-3-(4-oxo-6,7,8,9-tetrahydro-[1]benzothiolo[2,3-d]pyridazin-3-yl)phenyl]-1-methyl-2-oxo-3-pyridinyl]amino]-2-pyridinyl]oxy]ethyl]but-2-ynamide?
N-[2-[[6-[[5-[5-fluoro-2-(hydroxymethyl)-3-(4-oxo-6,7,8,9-tetrahydro-[1]benzothiolo[2,3-d]pyridazin-3-yl)phenyl]-1-methyl-2-oxo-3-pyridinyl]amino]-2-pyridinyl]oxy]ethyl]but-2-ynamide has a molecular weight of 654.72 g/mol, XLogP of 3.98, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[6-[[5-[5-fluoro-2-(hydroxymethyl)-3-(4-oxo-6,7,8,9-tetrahydro-[1]benzothiolo[2,3-d]pyridazin-3-yl)phenyl]-1-methyl-2-oxo-3-pyridinyl]amino]-2-pyridinyl]oxy]ethyl]but-2-ynamide is sourced from PubChem (CID 118116477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).