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5-chloro-2-[5-chloro-6-[[1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]pyridazin-3-yl]-1,3-thiazole-4-carboxylic acid

C18H14Cl2FN5O2S — CID 118498119

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC5-chloro-2-[5-chloro-6-[[1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]pyridazin-3-yl]-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1nc(-c2cc(Cl)c(NCC3(c4ncccc4F)CCC3)nn2)sc1Cl
InChIInChI=1S/C18H14Cl2FN5O2S/c19-9-7-11(16-24-12(17(27)28)14(20)29-16)25-26-15(9)23-8-18(4-2-5-18)13-10(21)3-1-6-22-13/h1,3,6-7H,2,4-5,8H2,(H,23,26)(H,27,28)
InChIKeyNJXDSBJOLSRIQY-UHFFFAOYSA-N
MW454.31 g/mol
LogP4.67
Rot. Bonds6

About 5-chloro-2-[5-chloro-6-[[1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]pyridazin-3-yl]-1,3-thiazole-4-carboxylic acid

5-chloro-2-[5-chloro-6-[[1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]pyridazin-3-yl]-1,3-thiazole-4-carboxylic acid (PubChem CID 118498119) has the molecular formula C18H14Cl2FN5O2S and a molecular weight of 454.31 g/mol. Its IUPAC name is 5-chloro-2-[5-chloro-6-[[1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]pyridazin-3-yl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name5-chloro-2-[5-chloro-6-[[1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]pyridazin-3-yl]-1,3-thiazole-4-carboxylic acid
PubChem CID118498119
Molecular FormulaC18H14Cl2FN5O2S
Molecular Weight454.31 g/mol
Exact Mass453.02
IUPAC Name5-chloro-2-[5-chloro-6-[[1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]pyridazin-3-yl]-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1nc(-c2cc(Cl)c(NCC3(c4ncccc4F)CCC3)nn2)sc1Cl
InChIInChI=1S/C18H14Cl2FN5O2S/c19-9-7-11(16-24-12(17(27)28)14(20)29-16)25-26-15(9)23-8-18(4-2-5-18)13-10(21)3-1-6-22-13/h1,3,6-7H,2,4-5,8H2,(H,23,26)(H,27,28)
InChIKeyNJXDSBJOLSRIQY-UHFFFAOYSA-N
XLogP4.67
TPSA100.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.31
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[5-chloro-6-[[1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]pyridazin-3-yl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 5-chloro-2-[5-chloro-6-[[1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]pyridazin-3-yl]-1,3-thiazole-4-carboxylic acid (CID 118498119) is 5-chloro-2-[5-chloro-6-[[1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]pyridazin-3-yl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 5-chloro-2-[5-chloro-6-[[1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]pyridazin-3-yl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 5-chloro-2-[5-chloro-6-[[1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]pyridazin-3-yl]-1,3-thiazole-4-carboxylic acid is O=C(O)c1nc(-c2cc(Cl)c(NCC3(c4ncccc4F)CCC3)nn2)sc1Cl.
What is the InChIKey of 5-chloro-2-[5-chloro-6-[[1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]pyridazin-3-yl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is NJXDSBJOLSRIQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14Cl2FN5O2S/c19-9-7-11(16-24-12(17(27)28)14(20)29-16)25-26-15(9)23-8-18(4-2-5-18)13-10(21)3-1-6-22-13/h1,3,6-7H,2,4-5,8H2,(H,23,26)(H,27,28).
What are the key properties of 5-chloro-2-[5-chloro-6-[[1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]pyridazin-3-yl]-1,3-thiazole-4-carboxylic acid?
5-chloro-2-[5-chloro-6-[[1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]pyridazin-3-yl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 454.31 g/mol, XLogP of 4.67, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[5-chloro-6-[[1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]pyridazin-3-yl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 118498119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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