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

C27H21N5O2S — CID 20791547

IUPAC3-cyano-5-methyl-4-(4-phenoxyanilino)-N-(thiophen-2-ylmethyl)pyrrolo[1,2-b]pyridazine-6-carboxamide
SMILESCc1c(C(=O)NCc2cccs2)cn2ncc(C#N)c(Nc3ccc(Oc4ccccc4)cc3)c12
InChIInChI=1S/C27H21N5O2S/c1-18-24(27(33)29-16-23-8-5-13-35-23)17-32-26(18)25(19(14-28)15-30-32)31-20-9-11-22(12-10-20)34-21-6-3-2-4-7-21/h2-13,15,17,31H,16H2,1H3,(H,29,33)
InChIKeyOFKLJRNWCXFWHK-UHFFFAOYSA-N
MW479.57 g/mol
LogP6.04
Rot. Bonds7

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

3-cyano-5-methyl-4-(4-phenoxyanilino)-N-(thiophen-2-ylmethyl)pyrrolo[1,2-b]pyridazine-6-carboxamide (PubChem CID 20791547) has the molecular formula C27H21N5O2S and a molecular weight of 479.57 g/mol. Its IUPAC name is 3-cyano-5-methyl-4-(4-phenoxyanilino)-N-(thiophen-2-ylmethyl)pyrrolo[1,2-b]pyridazine-6-carboxamide.

Molecular Properties

Compound Name3-cyano-5-methyl-4-(4-phenoxyanilino)-N-(thiophen-2-ylmethyl)pyrrolo[1,2-b]pyridazine-6-carboxamide
PubChem CID20791547
Molecular FormulaC27H21N5O2S
Molecular Weight479.57 g/mol
Exact Mass479.14
IUPAC Name3-cyano-5-methyl-4-(4-phenoxyanilino)-N-(thiophen-2-ylmethyl)pyrrolo[1,2-b]pyridazine-6-carboxamide
SMILESCc1c(C(=O)NCc2cccs2)cn2ncc(C#N)c(Nc3ccc(Oc4ccccc4)cc3)c12
InChIInChI=1S/C27H21N5O2S/c1-18-24(27(33)29-16-23-8-5-13-35-23)17-32-26(18)25(19(14-28)15-30-32)31-20-9-11-22(12-10-20)34-21-6-3-2-4-7-21/h2-13,15,17,31H,16H2,1H3,(H,29,33)
InChIKeyOFKLJRNWCXFWHK-UHFFFAOYSA-N
XLogP6.04
TPSA91.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.57
LogP ≤ 56.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-cyano-5-methyl-4-(4-phenoxyanilino)-N-(thiophen-2-ylmethyl)pyrrolo[1,2-b]pyridazine-6-carboxamide?
The IUPAC name of 3-cyano-5-methyl-4-(4-phenoxyanilino)-N-(thiophen-2-ylmethyl)pyrrolo[1,2-b]pyridazine-6-carboxamide (CID 20791547) is 3-cyano-5-methyl-4-(4-phenoxyanilino)-N-(thiophen-2-ylmethyl)pyrrolo[1,2-b]pyridazine-6-carboxamide.
What is the SMILES notation for 3-cyano-5-methyl-4-(4-phenoxyanilino)-N-(thiophen-2-ylmethyl)pyrrolo[1,2-b]pyridazine-6-carboxamide?
The canonical SMILES for 3-cyano-5-methyl-4-(4-phenoxyanilino)-N-(thiophen-2-ylmethyl)pyrrolo[1,2-b]pyridazine-6-carboxamide is Cc1c(C(=O)NCc2cccs2)cn2ncc(C#N)c(Nc3ccc(Oc4ccccc4)cc3)c12.
What is the InChIKey of 3-cyano-5-methyl-4-(4-phenoxyanilino)-N-(thiophen-2-ylmethyl)pyrrolo[1,2-b]pyridazine-6-carboxamide?
The InChIKey is OFKLJRNWCXFWHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21N5O2S/c1-18-24(27(33)29-16-23-8-5-13-35-23)17-32-26(18)25(19(14-28)15-30-32)31-20-9-11-22(12-10-20)34-21-6-3-2-4-7-21/h2-13,15,17,31H,16H2,1H3,(H,29,33).
What are the key properties of 3-cyano-5-methyl-4-(4-phenoxyanilino)-N-(thiophen-2-ylmethyl)pyrrolo[1,2-b]pyridazine-6-carboxamide?
3-cyano-5-methyl-4-(4-phenoxyanilino)-N-(thiophen-2-ylmethyl)pyrrolo[1,2-b]pyridazine-6-carboxamide has a molecular weight of 479.57 g/mol, XLogP of 6.04, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-5-methyl-4-(4-phenoxyanilino)-N-(thiophen-2-ylmethyl)pyrrolo[1,2-b]pyridazine-6-carboxamide is sourced from PubChem (CID 20791547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).