3-cyano-N,N,5-trimethyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazine-6-carboxamide

C24H21N5O2 — CID 22179471

IUPAC3-cyano-N,N,5-trimethyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazine-6-carboxamide
SMILESCc1c(C(=O)N(C)C)cn2ncc(C#N)c(Nc3ccc(Oc4ccccc4)cc3)c12
InChIInChI=1S/C24H21N5O2/c1-16-21(24(30)28(2)3)15-29-23(16)22(17(13-25)14-26-29)27-18-9-11-20(12-10-18)31-19-7-5-4-6-8-19/h4-12,14-15,27H,1-3H3
InChIKeyFCCWEWCBWZGARW-UHFFFAOYSA-N
MW411.47 g/mol
LogP4.75
Rot. Bonds5

About 3-cyano-N,N,5-trimethyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazine-6-carboxamide

3-cyano-N,N,5-trimethyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazine-6-carboxamide (PubChem CID 22179471) has the molecular formula C24H21N5O2 and a molecular weight of 411.47 g/mol. Its IUPAC name is 3-cyano-N,N,5-trimethyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazine-6-carboxamide.

Molecular Properties

Compound Name3-cyano-N,N,5-trimethyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazine-6-carboxamide
PubChem CID22179471
Molecular FormulaC24H21N5O2
Molecular Weight411.47 g/mol
Exact Mass411.17
IUPAC Name3-cyano-N,N,5-trimethyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazine-6-carboxamide
SMILESCc1c(C(=O)N(C)C)cn2ncc(C#N)c(Nc3ccc(Oc4ccccc4)cc3)c12
InChIInChI=1S/C24H21N5O2/c1-16-21(24(30)28(2)3)15-29-23(16)22(17(13-25)14-26-29)27-18-9-11-20(12-10-18)31-19-7-5-4-6-8-19/h4-12,14-15,27H,1-3H3
InChIKeyFCCWEWCBWZGARW-UHFFFAOYSA-N
XLogP4.75
TPSA82.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.47
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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)pyrrolo[1,2-b]pyridazin-6-yl]carbamic acid
CID 22179455
3-cyano-N-(6-hydroxyhexyl)-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazine-6-carboxamide
CID 22179707
3-cyano-4-[4-(3-methoxyphenoxy)anilino]-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylic acid
CID 22179695
3-cyano-5-methyl-4-(4-phenoxyanilino)-N-(2-pyrrolidin-1-ylethyl)pyrrolo[1,2-b]pyridazine-6-carboxamide
CID 22473168
3-cyano-5-methyl-4-(4-phenoxyanilino)-N-(thiophen-2-ylmethyl)pyrrolo[1,2-b]pyridazine-6-carboxamide
CID 20791547
methyl N-[3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl]carbamate
CID 20791639
5-amino-3-cyano-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazine-6-carboxylic acid
CID 22179432
1-[3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl]-3-methylurea
CID 22179674
2-acetamido-N-[3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl]acetamide
CID 20791656
4-[4-[2-(2-carboxypropan-2-yloxy)phenoxy]anilino]-3-cyano-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylic acid
CID 22179677
[3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl] trifluoromethanesulfonate
CID 86594742

Frequently Asked Questions

What is the IUPAC name of 3-cyano-N,N,5-trimethyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazine-6-carboxamide?
The IUPAC name of 3-cyano-N,N,5-trimethyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazine-6-carboxamide (CID 22179471) is 3-cyano-N,N,5-trimethyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazine-6-carboxamide.
What is the SMILES notation for 3-cyano-N,N,5-trimethyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazine-6-carboxamide?
The canonical SMILES for 3-cyano-N,N,5-trimethyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazine-6-carboxamide is Cc1c(C(=O)N(C)C)cn2ncc(C#N)c(Nc3ccc(Oc4ccccc4)cc3)c12.
What is the InChIKey of 3-cyano-N,N,5-trimethyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazine-6-carboxamide?
The InChIKey is FCCWEWCBWZGARW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N5O2/c1-16-21(24(30)28(2)3)15-29-23(16)22(17(13-25)14-26-29)27-18-9-11-20(12-10-18)31-19-7-5-4-6-8-19/h4-12,14-15,27H,1-3H3.
What are the key properties of 3-cyano-N,N,5-trimethyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazine-6-carboxamide?
3-cyano-N,N,5-trimethyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazine-6-carboxamide has a molecular weight of 411.47 g/mol, XLogP of 4.75, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-N,N,5-trimethyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazine-6-carboxamide is sourced from PubChem (CID 22179471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).