6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[(4-hydroxy-1-bicyclo[2.2.2]octanyl)amino]-N-(2-oxo-2-pyrrolidin-1-ylethyl)pyridine-3-carboxamide

C28H31N7O3 — CID 138704423

About 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[(4-hydroxy-1-bicyclo[2.2.2]octanyl)amino]-N-(2-oxo-2-pyrrolidin-1-ylethyl)pyridine-3-carboxamide

6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[(4-hydroxy-1-bicyclo[2.2.2]octanyl)amino]-N-(2-oxo-2-pyrrolidin-1-ylethyl)pyridine-3-carboxamide (PubChem CID 138704423) has the molecular formula C28H31N7O3 and a molecular weight of 513.60 g/mol. Its IUPAC name is 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[(4-hydroxy-1-bicyclo[2.2.2]octanyl)amino]-N-(2-oxo-2-pyrrolidin-1-ylethyl)pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[(4-hydroxy-1-bicyclo[2.2.2]octanyl)amino]-N-(2-oxo-2-pyrrolidin-1-ylethyl)pyridine-3-carboxamide
• PubChem CID: 138704423
• Molecular Formula: C28H31N7O3
• Molecular Weight: 513.60 g/mol
• Exact Mass: 513.25
• IUPAC Name: 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[(4-hydroxy-1-bicyclo[2.2.2]octanyl)amino]-N-(2-oxo-2-pyrrolidin-1-ylethyl)pyridine-3-carboxamide
• SMILES: N#Cc1cnn2c(-c3cc(NC45CCC(O)(CC4)CC5)c(C(=O)NCC(=O)N4CCCC4)cn3)ccc2c1
• InChI: InChI=1S/C28H31N7O3/c29-15-19-13-20-3-4-24(35(20)32-16-19)23-14-22(33-27-5-8-28(38,9-6-27)10-7-27)21(17-30-23)26(37)31-18-25(36)34-11-1-2-12-34/h3-4,13-14,16-17,38H,1-2,5-12,18H2,(H,30,33)(H,31,37)
• InChIKey: VJRCOVXZPJUDLR-UHFFFAOYSA-N
• XLogP: 2.87
• TPSA: 135.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.60
LogP ≤ 5	2.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[(4-hydroxy-1-bicyclo[2.2.2]octanyl)amino]-N-(2-oxo-2-pyrrolidin-1-ylethyl)pyridine-3-carboxamide?

The IUPAC name of 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[(4-hydroxy-1-bicyclo[2.2.2]octanyl)amino]-N-(2-oxo-2-pyrrolidin-1-ylethyl)pyridine-3-carboxamide (CID 138704423) is 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[(4-hydroxy-1-bicyclo[2.2.2]octanyl)amino]-N-(2-oxo-2-pyrrolidin-1-ylethyl)pyridine-3-carboxamide.

What is the SMILES notation for 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[(4-hydroxy-1-bicyclo[2.2.2]octanyl)amino]-N-(2-oxo-2-pyrrolidin-1-ylethyl)pyridine-3-carboxamide?

The canonical SMILES for 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[(4-hydroxy-1-bicyclo[2.2.2]octanyl)amino]-N-(2-oxo-2-pyrrolidin-1-ylethyl)pyridine-3-carboxamide is N#Cc1cnn2c(-c3cc(NC45CCC(O)(CC4)CC5)c(C(=O)NCC(=O)N4CCCC4)cn3)ccc2c1.

What is the InChIKey of 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[(4-hydroxy-1-bicyclo[2.2.2]octanyl)amino]-N-(2-oxo-2-pyrrolidin-1-ylethyl)pyridine-3-carboxamide?

The InChIKey is VJRCOVXZPJUDLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N7O3/c29-15-19-13-20-3-4-24(35(20)32-16-19)23-14-22(33-27-5-8-28(38,9-6-27)10-7-27)21(17-30-23)26(37)31-18-25(36)34-11-1-2-12-34/h3-4,13-14,16-17,38H,1-2,5-12,18H2,(H,30,33)(H,31,37).

What are the key properties of 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[(4-hydroxy-1-bicyclo[2.2.2]octanyl)amino]-N-(2-oxo-2-pyrrolidin-1-ylethyl)pyridine-3-carboxamide?

6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[(4-hydroxy-1-bicyclo[2.2.2]octanyl)amino]-N-(2-oxo-2-pyrrolidin-1-ylethyl)pyridine-3-carboxamide has a molecular weight of 513.60 g/mol, XLogP of 2.87, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[(4-hydroxy-1-bicyclo[2.2.2]octanyl)amino]-N-(2-oxo-2-pyrrolidin-1-ylethyl)pyridine-3-carboxamide is sourced from PubChem (CID 138704423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).