6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[(4-hydroxy-1-bicyclo[2.2.2]octanyl)amino]-N-[2-(1,5-oxazocan-5-yl)-2-oxoethyl]pyridine-3-carboxamide

C30H35N7O4 — CID 139316167

About 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[(4-hydroxy-1-bicyclo[2.2.2]octanyl)amino]-N-[2-(1,5-oxazocan-5-yl)-2-oxoethyl]pyridine-3-carboxamide

6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[(4-hydroxy-1-bicyclo[2.2.2]octanyl)amino]-N-[2-(1,5-oxazocan-5-yl)-2-oxoethyl]pyridine-3-carboxamide (PubChem CID 139316167) has the molecular formula C30H35N7O4 and a molecular weight of 557.66 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-(1,5-oxazocan-5-yl)-2-oxoethyl]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-(1,5-oxazocan-5-yl)-2-oxoethyl]pyridine-3-carboxamide
• PubChem CID: 139316167
• Molecular Formula: C30H35N7O4
• Molecular Weight: 557.66 g/mol
• Exact Mass: 557.28
• IUPAC Name: 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[(4-hydroxy-1-bicyclo[2.2.2]octanyl)amino]-N-[2-(1,5-oxazocan-5-yl)-2-oxoethyl]pyridine-3-carboxamide
• SMILES: N#Cc1cnn2c(-c3cc(NC45CCC(O)(CC4)CC5)c(C(=O)NCC(=O)N4CCCOCCC4)cn3)ccc2c1
• InChI: InChI=1S/C30H35N7O4/c31-17-21-15-22-3-4-26(37(22)34-18-21)25-16-24(35-29-5-8-30(40,9-6-29)10-7-29)23(19-32-25)28(39)33-20-27(38)36-11-1-13-41-14-2-12-36/h3-4,15-16,18-19,40H,1-2,5-14,20H2,(H,32,35)(H,33,39)
• InChIKey: BTLNQIDDKSMYQV-UHFFFAOYSA-N
• XLogP: 2.89
• TPSA: 144.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.66
LogP ≤ 5	2.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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-(1,5-oxazocan-5-yl)-2-oxoethyl]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-(1,5-oxazocan-5-yl)-2-oxoethyl]pyridine-3-carboxamide (CID 139316167) is 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[(4-hydroxy-1-bicyclo[2.2.2]octanyl)amino]-N-[2-(1,5-oxazocan-5-yl)-2-oxoethyl]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-(1,5-oxazocan-5-yl)-2-oxoethyl]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-(1,5-oxazocan-5-yl)-2-oxoethyl]pyridine-3-carboxamide is N#Cc1cnn2c(-c3cc(NC45CCC(O)(CC4)CC5)c(C(=O)NCC(=O)N4CCCOCCC4)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-(1,5-oxazocan-5-yl)-2-oxoethyl]pyridine-3-carboxamide?

The InChIKey is BTLNQIDDKSMYQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N7O4/c31-17-21-15-22-3-4-26(37(22)34-18-21)25-16-24(35-29-5-8-30(40,9-6-29)10-7-29)23(19-32-25)28(39)33-20-27(38)36-11-1-13-41-14-2-12-36/h3-4,15-16,18-19,40H,1-2,5-14,20H2,(H,32,35)(H,33,39).

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-(1,5-oxazocan-5-yl)-2-oxoethyl]pyridine-3-carboxamide?

6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[(4-hydroxy-1-bicyclo[2.2.2]octanyl)amino]-N-[2-(1,5-oxazocan-5-yl)-2-oxoethyl]pyridine-3-carboxamide has a molecular weight of 557.66 g/mol, XLogP of 2.89, 6 rotatable bonds, 3 hydrogen bond donors, and 9 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-(1,5-oxazocan-5-yl)-2-oxoethyl]pyridine-3-carboxamide is sourced from PubChem (CID 139316167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).