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

C41H39F2N11O3 — CID 67452807

IUPAC3-[6-[[1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]pyridazin-3-yl]pyridine-2-carboxamide;methyl 3-[6-[[1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]pyridazin-3-yl]pyridine-2-carboxylate
SMILESCOC(=O)c1ncccc1-c1ccc(NCC2(c3ncccc3F)CCC2)nn1.NC(=O)c1ncccc1-c1ccc(NCC2(c3ncccc3F)CCC2)nn1
InChIInChI=1S/C21H20FN5O2.C20H19FN6O/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;21-14-5-2-11-24-18(14)20(8-3-9-20)12-25-16-7-6-15(26-27-16)13-4-1-10-23-17(13)19(22)28/h2-3,5-8,11-12H,4,9-10,13H2,1H3,(H,25,27);1-2,4-7,10-11H,3,8-9,12H2,(H2,22,28)(H,25,27)
InChIKeyMVUSXRDPFHTXFD-UHFFFAOYSA-N
MW771.83 g/mol
LogP6.10
Rot. Bonds12

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

3-[6-[[1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]pyridazin-3-yl]pyridine-2-carboxamide;methyl 3-[6-[[1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]pyridazin-3-yl]pyridine-2-carboxylate (PubChem CID 67452807) has the molecular formula C41H39F2N11O3 and a molecular weight of 771.83 g/mol. Its IUPAC name is 3-[6-[[1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]pyridazin-3-yl]pyridine-2-carboxamide;methyl 3-[6-[[1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]pyridazin-3-yl]pyridine-2-carboxylate.

Molecular Properties

Compound Name3-[6-[[1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]pyridazin-3-yl]pyridine-2-carboxamide;methyl 3-[6-[[1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]pyridazin-3-yl]pyridine-2-carboxylate
PubChem CID67452807
Molecular FormulaC41H39F2N11O3
Molecular Weight771.83 g/mol
Exact Mass771.32
IUPAC Name3-[6-[[1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]pyridazin-3-yl]pyridine-2-carboxamide;methyl 3-[6-[[1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]pyridazin-3-yl]pyridine-2-carboxylate
SMILESCOC(=O)c1ncccc1-c1ccc(NCC2(c3ncccc3F)CCC2)nn1.NC(=O)c1ncccc1-c1ccc(NCC2(c3ncccc3F)CCC2)nn1
InChIInChI=1S/C21H20FN5O2.C20H19FN6O/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;21-14-5-2-11-24-18(14)20(8-3-9-20)12-25-16-7-6-15(26-27-16)13-4-1-10-23-17(13)19(22)28/h2-3,5-8,11-12H,4,9-10,13H2,1H3,(H,25,27);1-2,4-7,10-11H,3,8-9,12H2,(H2,22,28)(H,25,27)
InChIKeyMVUSXRDPFHTXFD-UHFFFAOYSA-N
XLogP6.10
TPSA196.57 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500771.83
LogP ≤ 56.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Analyze 3-[6-[[1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]pyridazin-3-yl]pyridine-2-carboxamide;methyl 3-[6-[[1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]pyridazin-3-yl]pyridine-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[[1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]pyridazin-3-yl]pyridine-2-carboxamide;methyl 3-[6-[[1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]pyridazin-3-yl]pyridine-2-carboxylate?
The IUPAC name of 3-[6-[[1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]pyridazin-3-yl]pyridine-2-carboxamide;methyl 3-[6-[[1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]pyridazin-3-yl]pyridine-2-carboxylate (CID 67452807) is 3-[6-[[1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]pyridazin-3-yl]pyridine-2-carboxamide;methyl 3-[6-[[1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]pyridazin-3-yl]pyridine-2-carboxylate.
What is the SMILES notation for 3-[6-[[1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]pyridazin-3-yl]pyridine-2-carboxamide;methyl 3-[6-[[1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]pyridazin-3-yl]pyridine-2-carboxylate?
The canonical SMILES for 3-[6-[[1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]pyridazin-3-yl]pyridine-2-carboxamide;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.NC(=O)c1ncccc1-c1ccc(NCC2(c3ncccc3F)CCC2)nn1.
What is the InChIKey of 3-[6-[[1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]pyridazin-3-yl]pyridine-2-carboxamide;methyl 3-[6-[[1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]pyridazin-3-yl]pyridine-2-carboxylate?
The InChIKey is MVUSXRDPFHTXFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN5O2.C20H19FN6O/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;21-14-5-2-11-24-18(14)20(8-3-9-20)12-25-16-7-6-15(26-27-16)13-4-1-10-23-17(13)19(22)28/h2-3,5-8,11-12H,4,9-10,13H2,1H3,(H,25,27);1-2,4-7,10-11H,3,8-9,12H2,(H2,22,28)(H,25,27).
What are the key properties of 3-[6-[[1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]pyridazin-3-yl]pyridine-2-carboxamide;methyl 3-[6-[[1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]pyridazin-3-yl]pyridine-2-carboxylate?
3-[6-[[1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]pyridazin-3-yl]pyridine-2-carboxamide;methyl 3-[6-[[1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]pyridazin-3-yl]pyridine-2-carboxylate has a molecular weight of 771.83 g/mol, XLogP of 6.10, 12 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[[1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]pyridazin-3-yl]pyridine-2-carboxamide;methyl 3-[6-[[1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]pyridazin-3-yl]pyridine-2-carboxylate is sourced from PubChem (CID 67452807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).