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

C21H20FN5O2 — CID 67452809

IUPACmethyl 3-[6-[[1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]pyridazin-3-yl]pyridine-2-carboxylate
SMILESCOC(=O)c1ncccc1-c1ccc(NCC2(c3ncccc3F)CCC2)nn1
InChIInChI=1S/C21H20FN5O2/c1-29-20(28)18-14(5-2-11-23-18)16-7-8-17(27-26-16)25-13-21(9-4-10-21)19-15(22)6-3-12-24-19/h2-3,5-8,11-12H,4,9-10,13H2,1H3,(H,25,27)
InChIKeyBOTBHFNUENJQPN-UHFFFAOYSA-N
MW393.42 g/mol
LogP3.39
Rot. Bonds6

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

methyl 3-[6-[[1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]pyridazin-3-yl]pyridine-2-carboxylate (PubChem CID 67452809) has the molecular formula C21H20FN5O2 and a molecular weight of 393.42 g/mol. Its IUPAC name is methyl 3-[6-[[1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]pyridazin-3-yl]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[6-[[1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]pyridazin-3-yl]pyridine-2-carboxylate
PubChem CID67452809
Molecular FormulaC21H20FN5O2
Molecular Weight393.42 g/mol
Exact Mass393.16
IUPAC Namemethyl 3-[6-[[1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]pyridazin-3-yl]pyridine-2-carboxylate
SMILESCOC(=O)c1ncccc1-c1ccc(NCC2(c3ncccc3F)CCC2)nn1
InChIInChI=1S/C21H20FN5O2/c1-29-20(28)18-14(5-2-11-23-18)16-7-8-17(27-26-16)25-13-21(9-4-10-21)19-15(22)6-3-12-24-19/h2-3,5-8,11-12H,4,9-10,13H2,1H3,(H,25,27)
InChIKeyBOTBHFNUENJQPN-UHFFFAOYSA-N
XLogP3.39
TPSA89.89 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.42
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[6-[[1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]pyridazin-3-yl]pyridine-2-carboxylate?
The IUPAC name of methyl 3-[6-[[1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]pyridazin-3-yl]pyridine-2-carboxylate (CID 67452809) is methyl 3-[6-[[1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]pyridazin-3-yl]pyridine-2-carboxylate.
What is the SMILES notation for methyl 3-[6-[[1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]pyridazin-3-yl]pyridine-2-carboxylate?
The canonical SMILES for methyl 3-[6-[[1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]pyridazin-3-yl]pyridine-2-carboxylate is COC(=O)c1ncccc1-c1ccc(NCC2(c3ncccc3F)CCC2)nn1.
What is the InChIKey of methyl 3-[6-[[1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]pyridazin-3-yl]pyridine-2-carboxylate?
The InChIKey is BOTBHFNUENJQPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN5O2/c1-29-20(28)18-14(5-2-11-23-18)16-7-8-17(27-26-16)25-13-21(9-4-10-21)19-15(22)6-3-12-24-19/h2-3,5-8,11-12H,4,9-10,13H2,1H3,(H,25,27).
What are the key properties of methyl 3-[6-[[1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]pyridazin-3-yl]pyridine-2-carboxylate?
methyl 3-[6-[[1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]pyridazin-3-yl]pyridine-2-carboxylate has a molecular weight of 393.42 g/mol, XLogP of 3.39, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[6-[[1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]pyridazin-3-yl]pyridine-2-carboxylate is sourced from PubChem (CID 67452809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).