5-[3-(2,2-difluoroethyl)imidazo[1,2-b]pyridazin-6-yl]-4-N-methylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine;3,3-difluoro-1-methylpiperidine

C21H25F4N9 — CID 178000980

IUPAC5-[3-(2,2-difluoroethyl)imidazo[1,2-b]pyridazin-6-yl]-4-N-methylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine;3,3-difluoro-1-methylpiperidine
SMILESCN1CCCC(F)(F)C1.CNc1nc(N)nn2ccc(-c3ccc4ncc(CC(F)F)n4n3)c12
InChIInChI=1S/C15H14F2N8.C6H11F2N/c1-19-14-13-9(4-5-24(13)23-15(18)21-14)10-2-3-12-20-7-8(6-11(16)17)25(12)22-10;1-9-4-2-3-6(7,8)5-9/h2-5,7,11H,6H2,1H3,(H3,18,19,21,23);2-5H2,1H3
InChIKeyAYEHTAQCQODIJU-UHFFFAOYSA-N
MW479.49 g/mol
LogP3.22
Rot. Bonds4

About 5-[3-(2,2-difluoroethyl)imidazo[1,2-b]pyridazin-6-yl]-4-N-methylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine;3,3-difluoro-1-methylpiperidine

5-[3-(2,2-difluoroethyl)imidazo[1,2-b]pyridazin-6-yl]-4-N-methylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine;3,3-difluoro-1-methylpiperidine (PubChem CID 178000980) has the molecular formula C21H25F4N9 and a molecular weight of 479.49 g/mol. Its IUPAC name is 5-[3-(2,2-difluoroethyl)imidazo[1,2-b]pyridazin-6-yl]-4-N-methylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine;3,3-difluoro-1-methylpiperidine.

Molecular Properties

Compound Name5-[3-(2,2-difluoroethyl)imidazo[1,2-b]pyridazin-6-yl]-4-N-methylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine;3,3-difluoro-1-methylpiperidine
PubChem CID178000980
Molecular FormulaC21H25F4N9
Molecular Weight479.49 g/mol
Exact Mass479.22
IUPAC Name5-[3-(2,2-difluoroethyl)imidazo[1,2-b]pyridazin-6-yl]-4-N-methylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine;3,3-difluoro-1-methylpiperidine
SMILESCN1CCCC(F)(F)C1.CNc1nc(N)nn2ccc(-c3ccc4ncc(CC(F)F)n4n3)c12
InChIInChI=1S/C15H14F2N8.C6H11F2N/c1-19-14-13-9(4-5-24(13)23-15(18)21-14)10-2-3-12-20-7-8(6-11(16)17)25(12)22-10;1-9-4-2-3-6(7,8)5-9/h2-5,7,11H,6H2,1H3,(H3,18,19,21,23);2-5H2,1H3
InChIKeyAYEHTAQCQODIJU-UHFFFAOYSA-N
XLogP3.22
TPSA101.67 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.49
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 5-[3-(2,2-difluoroethyl)imidazo[1,2-b]pyridazin-6-yl]-4-N-methylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine;3,3-difluoro-1-methylpiperidine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(2,2-difluoroethyl)imidazo[1,2-b]pyridazin-6-yl]-4-N-methylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine;3,3-difluoro-1-methylpiperidine?
The IUPAC name of 5-[3-(2,2-difluoroethyl)imidazo[1,2-b]pyridazin-6-yl]-4-N-methylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine;3,3-difluoro-1-methylpiperidine (CID 178000980) is 5-[3-(2,2-difluoroethyl)imidazo[1,2-b]pyridazin-6-yl]-4-N-methylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine;3,3-difluoro-1-methylpiperidine.
What is the SMILES notation for 5-[3-(2,2-difluoroethyl)imidazo[1,2-b]pyridazin-6-yl]-4-N-methylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine;3,3-difluoro-1-methylpiperidine?
The canonical SMILES for 5-[3-(2,2-difluoroethyl)imidazo[1,2-b]pyridazin-6-yl]-4-N-methylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine;3,3-difluoro-1-methylpiperidine is CN1CCCC(F)(F)C1.CNc1nc(N)nn2ccc(-c3ccc4ncc(CC(F)F)n4n3)c12.
What is the InChIKey of 5-[3-(2,2-difluoroethyl)imidazo[1,2-b]pyridazin-6-yl]-4-N-methylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine;3,3-difluoro-1-methylpiperidine?
The InChIKey is AYEHTAQCQODIJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F2N8.C6H11F2N/c1-19-14-13-9(4-5-24(13)23-15(18)21-14)10-2-3-12-20-7-8(6-11(16)17)25(12)22-10;1-9-4-2-3-6(7,8)5-9/h2-5,7,11H,6H2,1H3,(H3,18,19,21,23);2-5H2,1H3.
What are the key properties of 5-[3-(2,2-difluoroethyl)imidazo[1,2-b]pyridazin-6-yl]-4-N-methylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine;3,3-difluoro-1-methylpiperidine?
5-[3-(2,2-difluoroethyl)imidazo[1,2-b]pyridazin-6-yl]-4-N-methylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine;3,3-difluoro-1-methylpiperidine has a molecular weight of 479.49 g/mol, XLogP of 3.22, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(2,2-difluoroethyl)imidazo[1,2-b]pyridazin-6-yl]-4-N-methylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine;3,3-difluoro-1-methylpiperidine is sourced from PubChem (CID 178000980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).