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

C28H21N5O2 — CID 22179588

IUPACN-[3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl]benzamide
SMILESCc1c(NC(=O)c2ccccc2)cn2ncc(C#N)c(Nc3ccc(Oc4ccccc4)cc3)c12
InChIInChI=1S/C28H21N5O2/c1-19-25(32-28(34)20-8-4-2-5-9-20)18-33-27(19)26(21(16-29)17-30-33)31-22-12-14-24(15-13-22)35-23-10-6-3-7-11-23/h2-15,17-18,31H,1H3,(H,32,34)
InChIKeyDARMXSQJPRMBBV-UHFFFAOYSA-N
MW459.51 g/mol
LogP6.30
Rot. Bonds6

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

N-[3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl]benzamide (PubChem CID 22179588) has the molecular formula C28H21N5O2 and a molecular weight of 459.51 g/mol. Its IUPAC name is N-[3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl]benzamide.

Molecular Properties

Compound NameN-[3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl]benzamide
PubChem CID22179588
Molecular FormulaC28H21N5O2
Molecular Weight459.51 g/mol
Exact Mass459.17
IUPAC NameN-[3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl]benzamide
SMILESCc1c(NC(=O)c2ccccc2)cn2ncc(C#N)c(Nc3ccc(Oc4ccccc4)cc3)c12
InChIInChI=1S/C28H21N5O2/c1-19-25(32-28(34)20-8-4-2-5-9-20)18-33-27(19)26(21(16-29)17-30-33)31-22-12-14-24(15-13-22)35-23-10-6-3-7-11-23/h2-15,17-18,31H,1H3,(H,32,34)
InChIKeyDARMXSQJPRMBBV-UHFFFAOYSA-N
XLogP6.30
TPSA91.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.51
LogP ≤ 56.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl]benzamide?
The IUPAC name of N-[3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl]benzamide (CID 22179588) is N-[3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl]benzamide.
What is the SMILES notation for N-[3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl]benzamide?
The canonical SMILES for N-[3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl]benzamide is Cc1c(NC(=O)c2ccccc2)cn2ncc(C#N)c(Nc3ccc(Oc4ccccc4)cc3)c12.
What is the InChIKey of N-[3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl]benzamide?
The InChIKey is DARMXSQJPRMBBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21N5O2/c1-19-25(32-28(34)20-8-4-2-5-9-20)18-33-27(19)26(21(16-29)17-30-33)31-22-12-14-24(15-13-22)35-23-10-6-3-7-11-23/h2-15,17-18,31H,1H3,(H,32,34).
What are the key properties of N-[3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl]benzamide?
N-[3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl]benzamide has a molecular weight of 459.51 g/mol, XLogP of 6.30, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl]benzamide is sourced from PubChem (CID 22179588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).