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

C29H24N6O3 — CID 20791484

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

2-pyridin-4-ylethyl N-[3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl]carbamate (PubChem CID 20791484) has the molecular formula C29H24N6O3 and a molecular weight of 504.55 g/mol. Its IUPAC name is 2-pyridin-4-ylethyl N-[3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl]carbamate.

Molecular Properties

• Compound Name: 2-pyridin-4-ylethyl N-[3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl]carbamate
• PubChem CID: 20791484
• Molecular Formula: C29H24N6O3
• Molecular Weight: 504.55 g/mol
• Exact Mass: 504.19
• IUPAC Name: 2-pyridin-4-ylethyl N-[3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl]carbamate
• SMILES: Cc1c(NC(=O)OCCc2ccncc2)cn2ncc(C#N)c(Nc3ccc(Oc4ccccc4)cc3)c12
• InChI: InChI=1S/C29H24N6O3/c1-20-26(34-29(36)37-16-13-21-11-14-31-15-12-21)19-35-28(20)27(22(17-30)18-32-35)33-23-7-9-25(10-8-23)38-24-5-3-2-4-6-24/h2-12,14-15,18-19,33H,13,16H2,1H3,(H,34,36)
• InChIKey: WKWBTXKEJKPHPK-UHFFFAOYSA-N
• XLogP: 6.24
• TPSA: 113.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.55
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-pyridin-4-ylethyl N-[3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl]carbamate?

The IUPAC name of 2-pyridin-4-ylethyl N-[3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl]carbamate (CID 20791484) is 2-pyridin-4-ylethyl N-[3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl]carbamate.

What is the SMILES notation for 2-pyridin-4-ylethyl N-[3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl]carbamate?

The canonical SMILES for 2-pyridin-4-ylethyl N-[3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl]carbamate is Cc1c(NC(=O)OCCc2ccncc2)cn2ncc(C#N)c(Nc3ccc(Oc4ccccc4)cc3)c12.

What is the InChIKey of 2-pyridin-4-ylethyl N-[3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl]carbamate?

The InChIKey is WKWBTXKEJKPHPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24N6O3/c1-20-26(34-29(36)37-16-13-21-11-14-31-15-12-21)19-35-28(20)27(22(17-30)18-32-35)33-23-7-9-25(10-8-23)38-24-5-3-2-4-6-24/h2-12,14-15,18-19,33H,13,16H2,1H3,(H,34,36).

What are the key properties of 2-pyridin-4-ylethyl N-[3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl]carbamate?

2-pyridin-4-ylethyl N-[3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl]carbamate has a molecular weight of 504.55 g/mol, XLogP of 6.24, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-pyridin-4-ylethyl N-[3-cyano-5-methyl-4-(4-phenoxyanilino)pyrrolo[1,2-b]pyridazin-6-yl]carbamate is sourced from PubChem (CID 20791484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).