6-bromo-4-[(3,3-dimethylpiperidin-4-yl)amino]pyrrolo[1,2-b]pyridazine-3-carboxamide;2,2,2-trifluoroacetic acid

C17H21BrF3N5O3 — CID 86707896

IUPAC6-bromo-4-[(3,3-dimethylpiperidin-4-yl)amino]pyrrolo[1,2-b]pyridazine-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESCC1(C)CNCCC1Nc1c(C(N)=O)cnn2cc(Br)cc12.O=C(O)C(F)(F)F
InChIInChI=1S/C15H20BrN5O.C2HF3O2/c1-15(2)8-18-4-3-12(15)20-13-10(14(17)22)6-19-21-7-9(16)5-11(13)21;3-2(4,5)1(6)7/h5-7,12,18,20H,3-4,8H2,1-2H3,(H2,17,22);(H,6,7)
InChIKeySLSCBBOBYLIOAA-UHFFFAOYSA-N
MW480.29 g/mol
LogP2.63
Rot. Bonds3

About 6-bromo-4-[(3,3-dimethylpiperidin-4-yl)amino]pyrrolo[1,2-b]pyridazine-3-carboxamide;2,2,2-trifluoroacetic acid

6-bromo-4-[(3,3-dimethylpiperidin-4-yl)amino]pyrrolo[1,2-b]pyridazine-3-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 86707896) has the molecular formula C17H21BrF3N5O3 and a molecular weight of 480.29 g/mol. Its IUPAC name is 6-bromo-4-[(3,3-dimethylpiperidin-4-yl)amino]pyrrolo[1,2-b]pyridazine-3-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name6-bromo-4-[(3,3-dimethylpiperidin-4-yl)amino]pyrrolo[1,2-b]pyridazine-3-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID86707896
Molecular FormulaC17H21BrF3N5O3
Molecular Weight480.29 g/mol
Exact Mass479.08
IUPAC Name6-bromo-4-[(3,3-dimethylpiperidin-4-yl)amino]pyrrolo[1,2-b]pyridazine-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESCC1(C)CNCCC1Nc1c(C(N)=O)cnn2cc(Br)cc12.O=C(O)C(F)(F)F
InChIInChI=1S/C15H20BrN5O.C2HF3O2/c1-15(2)8-18-4-3-12(15)20-13-10(14(17)22)6-19-21-7-9(16)5-11(13)21;3-2(4,5)1(6)7/h5-7,12,18,20H,3-4,8H2,1-2H3,(H2,17,22);(H,6,7)
InChIKeySLSCBBOBYLIOAA-UHFFFAOYSA-N
XLogP2.63
TPSA121.75 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.29
LogP ≤ 52.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 6-bromo-4-[(3,3-dimethylpiperidin-4-yl)amino]pyrrolo[1,2-b]pyridazine-3-carboxamide;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

4-{[(1r,2s)-2-Fluoro-2-Methylcyclopentyl]amino}pyrrolo[1,2-B]pyridazine-3-Carboxamide
CID 68291752
4-[[(1R,2R)-2-fluoro-2-methylcyclopentyl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide
CID 68291627
4-[[(1R,3R)-3-amino-2,2-dimethylcyclopentyl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide
CID 68291797
4-[[(1R,3S)-3-amino-2,2-dimethylcyclopentyl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide
CID 68291981
4-[[(1S,2R)-2-fluoro-2-methylcyclopentyl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide
CID 68292196
4-[[(1R,3S)-3-amino-2,2,3-trimethylcyclopentyl]amino]-6-(5-fluoro-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboxamide
CID 117769533
4-[[(2R)-3,3-dimethylbutan-2-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide
CID 118723914
4-[[(1R)-2,2-dimethylcyclopentyl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide
CID 118723915
4-[[(2S)-3,3-dimethylbutan-2-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide
CID 118723916
4-[[(1S)-2,2-dimethylcyclopentyl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide
CID 118723917
6-Phenyl-4-(propan-2-ylamino)pyrrolo[1,2-b]pyridazine-3-carboxamide
CID 155550219
4-[[(1R,3S)-3-carbamoyl-2,2,3-trimethylcyclopentyl]amino]-6-(6-fluoro-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboxamide
CID 68292304

Frequently Asked Questions

What is the IUPAC name of 6-bromo-4-[(3,3-dimethylpiperidin-4-yl)amino]pyrrolo[1,2-b]pyridazine-3-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 6-bromo-4-[(3,3-dimethylpiperidin-4-yl)amino]pyrrolo[1,2-b]pyridazine-3-carboxamide;2,2,2-trifluoroacetic acid (CID 86707896) is 6-bromo-4-[(3,3-dimethylpiperidin-4-yl)amino]pyrrolo[1,2-b]pyridazine-3-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 6-bromo-4-[(3,3-dimethylpiperidin-4-yl)amino]pyrrolo[1,2-b]pyridazine-3-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 6-bromo-4-[(3,3-dimethylpiperidin-4-yl)amino]pyrrolo[1,2-b]pyridazine-3-carboxamide;2,2,2-trifluoroacetic acid is CC1(C)CNCCC1Nc1c(C(N)=O)cnn2cc(Br)cc12.O=C(O)C(F)(F)F.
What is the InChIKey of 6-bromo-4-[(3,3-dimethylpiperidin-4-yl)amino]pyrrolo[1,2-b]pyridazine-3-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is SLSCBBOBYLIOAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrN5O.C2HF3O2/c1-15(2)8-18-4-3-12(15)20-13-10(14(17)22)6-19-21-7-9(16)5-11(13)21;3-2(4,5)1(6)7/h5-7,12,18,20H,3-4,8H2,1-2H3,(H2,17,22);(H,6,7).
What are the key properties of 6-bromo-4-[(3,3-dimethylpiperidin-4-yl)amino]pyrrolo[1,2-b]pyridazine-3-carboxamide;2,2,2-trifluoroacetic acid?
6-bromo-4-[(3,3-dimethylpiperidin-4-yl)amino]pyrrolo[1,2-b]pyridazine-3-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 480.29 g/mol, XLogP of 2.63, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-4-[(3,3-dimethylpiperidin-4-yl)amino]pyrrolo[1,2-b]pyridazine-3-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 86707896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).