methyl 2-[6-[[1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]pyridazin-3-yl]-1,3-thiazole-4-carboxylate

C19H18FN5O2S — CID 67453873

IUPACmethyl 2-[6-[[1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]pyridazin-3-yl]-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1csc(-c2ccc(NCC3(c4ncccc4F)CCC3)nn2)n1
InChIInChI=1S/C19H18FN5O2S/c1-27-18(26)14-10-28-17(23-14)13-5-6-15(25-24-13)22-11-19(7-3-8-19)16-12(20)4-2-9-21-16/h2,4-6,9-10H,3,7-8,11H2,1H3,(H,22,25)
InChIKeyBKOSNBKRZUHYCP-UHFFFAOYSA-N
MW399.45 g/mol
LogP3.45
Rot. Bonds6

About methyl 2-[6-[[1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]pyridazin-3-yl]-1,3-thiazole-4-carboxylate

methyl 2-[6-[[1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]pyridazin-3-yl]-1,3-thiazole-4-carboxylate (PubChem CID 67453873) has the molecular formula C19H18FN5O2S and a molecular weight of 399.45 g/mol. Its IUPAC name is methyl 2-[6-[[1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]pyridazin-3-yl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[6-[[1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]pyridazin-3-yl]-1,3-thiazole-4-carboxylate
PubChem CID67453873
Molecular FormulaC19H18FN5O2S
Molecular Weight399.45 g/mol
Exact Mass399.12
IUPAC Namemethyl 2-[6-[[1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]pyridazin-3-yl]-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1csc(-c2ccc(NCC3(c4ncccc4F)CCC3)nn2)n1
InChIInChI=1S/C19H18FN5O2S/c1-27-18(26)14-10-28-17(23-14)13-5-6-15(25-24-13)22-11-19(7-3-8-19)16-12(20)4-2-9-21-16/h2,4-6,9-10H,3,7-8,11H2,1H3,(H,22,25)
InChIKeyBKOSNBKRZUHYCP-UHFFFAOYSA-N
XLogP3.45
TPSA89.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 2-[6-[[1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]pyridazin-3-yl]-1,3-thiazole-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[6-[[1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]pyridazin-3-yl]-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 2-[6-[[1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]pyridazin-3-yl]-1,3-thiazole-4-carboxylate (CID 67453873) is methyl 2-[6-[[1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]pyridazin-3-yl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 2-[6-[[1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]pyridazin-3-yl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 2-[6-[[1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]pyridazin-3-yl]-1,3-thiazole-4-carboxylate is COC(=O)c1csc(-c2ccc(NCC3(c4ncccc4F)CCC3)nn2)n1.
What is the InChIKey of methyl 2-[6-[[1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]pyridazin-3-yl]-1,3-thiazole-4-carboxylate?
The InChIKey is BKOSNBKRZUHYCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FN5O2S/c1-27-18(26)14-10-28-17(23-14)13-5-6-15(25-24-13)22-11-19(7-3-8-19)16-12(20)4-2-9-21-16/h2,4-6,9-10H,3,7-8,11H2,1H3,(H,22,25).
What are the key properties of methyl 2-[6-[[1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]pyridazin-3-yl]-1,3-thiazole-4-carboxylate?
methyl 2-[6-[[1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]pyridazin-3-yl]-1,3-thiazole-4-carboxylate has a molecular weight of 399.45 g/mol, XLogP of 3.45, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[6-[[1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]pyridazin-3-yl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 67453873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).