cis-(1S,2R)-N-[5-bromo-8-(trideuteriomethylamino)pyrido[3,4-c]pyridazin-3-yl]-2-methylcyclopropane-1-carboxamide

C13H14BrN5O — CID 178122519

IUPACcis-(1S,2R)-N-[5-bromo-8-(trideuteriomethylamino)pyrido[3,4-c]pyridazin-3-yl]-2-methylcyclopropane-1-carboxamide
SMILES[2H]C([2H])([2H])Nc1ncc(Br)c2cc(NC(=O)[C@H]3C[C@H]3C)nnc12
InChIInChI=1S/C13H14BrN5O/c1-6-3-7(6)13(20)17-10-4-8-9(14)5-16-12(15-2)11(8)19-18-10/h4-7H,3H2,1-2H3,(H,15,16)(H,17,18,20)/t6-,7+/m1/s1/i2D3
InChIKeyJSXFLAMLZQJLIE-ZQQIXEMFSA-N
MW339.21 g/mol
LogP2.42
Rot. Bonds4

About cis-(1S,2R)-N-[5-bromo-8-(trideuteriomethylamino)pyrido[3,4-c]pyridazin-3-yl]-2-methylcyclopropane-1-carboxamide

cis-(1S,2R)-N-[5-bromo-8-(trideuteriomethylamino)pyrido[3,4-c]pyridazin-3-yl]-2-methylcyclopropane-1-carboxamide (PubChem CID 178122519) has the molecular formula C13H14BrN5O and a molecular weight of 339.21 g/mol. Its IUPAC name is cis-(1S,2R)-N-[5-bromo-8-(trideuteriomethylamino)pyrido[3,4-c]pyridazin-3-yl]-2-methylcyclopropane-1-carboxamide.

Molecular Properties

Compound Namecis-(1S,2R)-N-[5-bromo-8-(trideuteriomethylamino)pyrido[3,4-c]pyridazin-3-yl]-2-methylcyclopropane-1-carboxamide
PubChem CID178122519
Molecular FormulaC13H14BrN5O
Molecular Weight339.21 g/mol
Exact Mass338.06
IUPAC Namecis-(1S,2R)-N-[5-bromo-8-(trideuteriomethylamino)pyrido[3,4-c]pyridazin-3-yl]-2-methylcyclopropane-1-carboxamide
SMILES[2H]C([2H])([2H])Nc1ncc(Br)c2cc(NC(=O)[C@H]3C[C@H]3C)nnc12
InChIInChI=1S/C13H14BrN5O/c1-6-3-7(6)13(20)17-10-4-8-9(14)5-16-12(15-2)11(8)19-18-10/h4-7H,3H2,1-2H3,(H,15,16)(H,17,18,20)/t6-,7+/m1/s1/i2D3
InChIKeyJSXFLAMLZQJLIE-ZQQIXEMFSA-N
XLogP2.42
TPSA79.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.21
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-N-[5-bromo-8-(trideuteriomethylamino)pyrido[3,4-c]pyridazin-3-yl]-2-methylcyclopropane-1-carboxamide?
The IUPAC name of cis-(1S,2R)-N-[5-bromo-8-(trideuteriomethylamino)pyrido[3,4-c]pyridazin-3-yl]-2-methylcyclopropane-1-carboxamide (CID 178122519) is cis-(1S,2R)-N-[5-bromo-8-(trideuteriomethylamino)pyrido[3,4-c]pyridazin-3-yl]-2-methylcyclopropane-1-carboxamide.
What is the SMILES notation for cis-(1S,2R)-N-[5-bromo-8-(trideuteriomethylamino)pyrido[3,4-c]pyridazin-3-yl]-2-methylcyclopropane-1-carboxamide?
The canonical SMILES for cis-(1S,2R)-N-[5-bromo-8-(trideuteriomethylamino)pyrido[3,4-c]pyridazin-3-yl]-2-methylcyclopropane-1-carboxamide is [2H]C([2H])([2H])Nc1ncc(Br)c2cc(NC(=O)[C@H]3C[C@H]3C)nnc12.
What is the InChIKey of cis-(1S,2R)-N-[5-bromo-8-(trideuteriomethylamino)pyrido[3,4-c]pyridazin-3-yl]-2-methylcyclopropane-1-carboxamide?
The InChIKey is JSXFLAMLZQJLIE-ZQQIXEMFSA-N. The full InChI is InChI=1S/C13H14BrN5O/c1-6-3-7(6)13(20)17-10-4-8-9(14)5-16-12(15-2)11(8)19-18-10/h4-7H,3H2,1-2H3,(H,15,16)(H,17,18,20)/t6-,7+/m1/s1/i2D3.
What are the key properties of cis-(1S,2R)-N-[5-bromo-8-(trideuteriomethylamino)pyrido[3,4-c]pyridazin-3-yl]-2-methylcyclopropane-1-carboxamide?
cis-(1S,2R)-N-[5-bromo-8-(trideuteriomethylamino)pyrido[3,4-c]pyridazin-3-yl]-2-methylcyclopropane-1-carboxamide has a molecular weight of 339.21 g/mol, XLogP of 2.42, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-N-[5-bromo-8-(trideuteriomethylamino)pyrido[3,4-c]pyridazin-3-yl]-2-methylcyclopropane-1-carboxamide is sourced from PubChem (CID 178122519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).