methyl N-[3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl]carbamate

C23H19N5O3 — CID 20791639

IUPACmethyl N-[3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl]carbamate
SMILESCOC(=O)Nc1cn2ncc(C#N)c(Nc3ccc(Oc4ccccc4)cc3)c2c1C
InChIInChI=1S/C23H19N5O3/c1-15-20(27-23(29)30-2)14-28-22(15)21(16(12-24)13-25-28)26-17-8-10-19(11-9-17)31-18-6-4-3-5-7-18/h3-11,13-14,26H,1-2H3,(H,27,29)
InChIKeyGKRJGTIVYVOLGB-UHFFFAOYSA-N
MW413.44 g/mol
LogP5.23
Rot. Bonds5

About methyl N-[3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl]carbamate

methyl N-[3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl]carbamate (PubChem CID 20791639) has the molecular formula C23H19N5O3 and a molecular weight of 413.44 g/mol. Its IUPAC name is methyl N-[3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl]carbamate
PubChem CID20791639
Molecular FormulaC23H19N5O3
Molecular Weight413.44 g/mol
Exact Mass413.15
IUPAC Namemethyl N-[3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl]carbamate
SMILESCOC(=O)Nc1cn2ncc(C#N)c(Nc3ccc(Oc4ccccc4)cc3)c2c1C
InChIInChI=1S/C23H19N5O3/c1-15-20(27-23(29)30-2)14-28-22(15)21(16(12-24)13-25-28)26-17-8-10-19(11-9-17)31-18-6-4-3-5-7-18/h3-11,13-14,26H,1-2H3,(H,27,29)
InChIKeyGKRJGTIVYVOLGB-UHFFFAOYSA-N
XLogP5.23
TPSA100.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.44
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl]carbamic acid
CID 22179455
1-[3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl]-3-methylurea
CID 22179674
2-ethoxyethyl N-[3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl]carbamate
CID 20791491
2-acetamido-N-[3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl]acetamide
CID 20791656
5-[[3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl]amino]-5-oxopentanoic acid
CID 22179436
2-pyridin-4-ylethyl N-[3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl]carbamate
CID 20791484
2-[[3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl]carbamoylamino]-N-methylacetamide
CID 20791482
1-(2-aminoethyl)-3-[3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl]urea
CID 143026262
4-[[3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl]carbamoylamino]butanoic acid
CID 22179522
1-[3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl]-3-[2-(dimethylamino)propyl]urea
CID 20791438
N-[3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl]-1,5-dimethyl-3H-pyrazol-1-ium-3-carboxamide
CID 21025171
1-[3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl]-3-[4-(dimethylamino)butyl]urea
CID 20791458

Frequently Asked Questions

What is the IUPAC name of methyl N-[3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl]carbamate?
The IUPAC name of methyl N-[3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl]carbamate (CID 20791639) is methyl N-[3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl]carbamate.
What is the SMILES notation for methyl N-[3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl]carbamate?
The canonical SMILES for methyl N-[3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl]carbamate is COC(=O)Nc1cn2ncc(C#N)c(Nc3ccc(Oc4ccccc4)cc3)c2c1C.
What is the InChIKey of methyl N-[3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl]carbamate?
The InChIKey is GKRJGTIVYVOLGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N5O3/c1-15-20(27-23(29)30-2)14-28-22(15)21(16(12-24)13-25-28)26-17-8-10-19(11-9-17)31-18-6-4-3-5-7-18/h3-11,13-14,26H,1-2H3,(H,27,29).
What are the key properties of methyl N-[3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl]carbamate?
methyl N-[3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl]carbamate has a molecular weight of 413.44 g/mol, XLogP of 5.23, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl]carbamate is sourced from PubChem (CID 20791639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).