ethyl 4-[[6-(4-bromophenoxy)-3-pyridinyl]amino]-3-cyano-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylate

C23H18BrN5O3 — CID 20791623

IUPACethyl 4-[[6-(4-bromophenoxy)-3-pyridinyl]amino]-3-cyano-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylate
SMILESCCOC(=O)c1cn2ncc(C#N)c(Nc3ccc(Oc4ccc(Br)cc4)nc3)c2c1C
InChIInChI=1S/C23H18BrN5O3/c1-3-31-23(30)19-13-29-22(14(19)2)21(15(10-25)11-27-29)28-17-6-9-20(26-12-17)32-18-7-4-16(24)5-8-18/h4-9,11-13,28H,3H2,1-2H3
InChIKeyAFEZWJKIPYCRJX-UHFFFAOYSA-N
MW492.33 g/mol
LogP5.38
Rot. Bonds6

About ethyl 4-[[6-(4-bromophenoxy)-3-pyridinyl]amino]-3-cyano-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylate

ethyl 4-[[6-(4-bromophenoxy)-3-pyridinyl]amino]-3-cyano-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylate (PubChem CID 20791623) has the molecular formula C23H18BrN5O3 and a molecular weight of 492.33 g/mol. Its IUPAC name is ethyl 4-[[6-(4-bromophenoxy)-3-pyridinyl]amino]-3-cyano-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[6-(4-bromophenoxy)-3-pyridinyl]amino]-3-cyano-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylate
PubChem CID20791623
Molecular FormulaC23H18BrN5O3
Molecular Weight492.33 g/mol
Exact Mass491.06
IUPAC Nameethyl 4-[[6-(4-bromophenoxy)-3-pyridinyl]amino]-3-cyano-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylate
SMILESCCOC(=O)c1cn2ncc(C#N)c(Nc3ccc(Oc4ccc(Br)cc4)nc3)c2c1C
InChIInChI=1S/C23H18BrN5O3/c1-3-31-23(30)19-13-29-22(14(19)2)21(15(10-25)11-27-29)28-17-6-9-20(26-12-17)32-18-7-4-16(24)5-8-18/h4-9,11-13,28H,3H2,1-2H3
InChIKeyAFEZWJKIPYCRJX-UHFFFAOYSA-N
XLogP5.38
TPSA101.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.33
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 4-[[6-(4-bromophenoxy)-3-pyridinyl]amino]-3-cyano-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 3-cyano-5-methyl-4-(2-methyl-4-phenoxyanilino)pyrrolo[1,2-b]pyridazine-6-carboxylate
CID 21025109
ethyl 3-cyano-4-[4-[cyano(phenyl)methyl]anilino]-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylate
CID 21025107
ethyl 3-cyano-5-methyl-4-[4-phenoxy-3-[(2,2,2-trifluoroacetyl)oxymethyl]anilino]pyrrolo[1,2-b]pyridazine-6-carboxylate
CID 21025110
3-cyano-N,N,5-trimethyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazine-6-carboxamide
CID 22179471
2-ethoxyethyl N-[3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl]carbamate
CID 20791491
3-cyano-4-[4-(3-methoxyphenoxy)anilino]-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylic acid
CID 22179695
4-[4-[2-(2-carboxypropan-2-yloxy)phenoxy]anilino]-3-cyano-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylic acid
CID 22179677
3-cyano-N-(6-hydroxyhexyl)-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazine-6-carboxamide
CID 22179707
[3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl]carbamic acid
CID 22179455
3-cyano-N-[3-(dimethylamino)propyl]-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazine-6-carboxamide
CID 20791559
3-cyano-5-methyl-4-(4-phenoxyanilino)-N-(2-pyrrolidin-1-ylethyl)pyrrolo[1,2-b]pyridazine-6-carboxamide
CID 22473168
4-(4-tert-butylanilino)-3-cyano-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylic acid
CID 22179651

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[6-(4-bromophenoxy)-3-pyridinyl]amino]-3-cyano-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylate?
The IUPAC name of ethyl 4-[[6-(4-bromophenoxy)-3-pyridinyl]amino]-3-cyano-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylate (CID 20791623) is ethyl 4-[[6-(4-bromophenoxy)-3-pyridinyl]amino]-3-cyano-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylate.
What is the SMILES notation for ethyl 4-[[6-(4-bromophenoxy)-3-pyridinyl]amino]-3-cyano-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylate?
The canonical SMILES for ethyl 4-[[6-(4-bromophenoxy)-3-pyridinyl]amino]-3-cyano-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylate is CCOC(=O)c1cn2ncc(C#N)c(Nc3ccc(Oc4ccc(Br)cc4)nc3)c2c1C.
What is the InChIKey of ethyl 4-[[6-(4-bromophenoxy)-3-pyridinyl]amino]-3-cyano-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylate?
The InChIKey is AFEZWJKIPYCRJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18BrN5O3/c1-3-31-23(30)19-13-29-22(14(19)2)21(15(10-25)11-27-29)28-17-6-9-20(26-12-17)32-18-7-4-16(24)5-8-18/h4-9,11-13,28H,3H2,1-2H3.
What are the key properties of ethyl 4-[[6-(4-bromophenoxy)-3-pyridinyl]amino]-3-cyano-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylate?
ethyl 4-[[6-(4-bromophenoxy)-3-pyridinyl]amino]-3-cyano-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylate has a molecular weight of 492.33 g/mol, XLogP of 5.38, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[6-(4-bromophenoxy)-3-pyridinyl]amino]-3-cyano-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylate is sourced from PubChem (CID 20791623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).