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

C28H29F2N7O3 — CID 138703517

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

6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[3-(3,3-difluoroazetidin-1-yl)-3-oxopropyl]-4-[(4-hydroxy-1-bicyclo[2.2.2]octanyl)amino]pyridine-3-carboxamide (PubChem CID 138703517) has the molecular formula C28H29F2N7O3 and a molecular weight of 549.58 g/mol. Its IUPAC name is 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[3-(3,3-difluoroazetidin-1-yl)-3-oxopropyl]-4-[(4-hydroxy-1-bicyclo[2.2.2]octanyl)amino]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[3-(3,3-difluoroazetidin-1-yl)-3-oxopropyl]-4-[(4-hydroxy-1-bicyclo[2.2.2]octanyl)amino]pyridine-3-carboxamide
• PubChem CID: 138703517
• Molecular Formula: C28H29F2N7O3
• Molecular Weight: 549.58 g/mol
• Exact Mass: 549.23
• IUPAC Name: 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[3-(3,3-difluoroazetidin-1-yl)-3-oxopropyl]-4-[(4-hydroxy-1-bicyclo[2.2.2]octanyl)amino]pyridine-3-carboxamide
• SMILES: N#Cc1cnn2c(-c3cc(NC45CCC(O)(CC4)CC5)c(C(=O)NCCC(=O)N4CC(F)(F)C4)cn3)ccc2c1
• InChI: InChI=1S/C28H29F2N7O3/c29-28(30)16-36(17-28)24(38)3-10-32-25(39)20-15-33-22(23-2-1-19-11-18(13-31)14-34-37(19)23)12-21(20)35-26-4-7-27(40,8-5-26)9-6-26/h1-2,11-12,14-15,40H,3-10,16-17H2,(H,32,39)(H,33,35)
• InChIKey: ALWUBVCGHDUYFC-UHFFFAOYSA-N
• XLogP: 3.11
• TPSA: 135.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.58
LogP ≤ 5	3.11
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)-N-[3-(3,3-difluoroazetidin-1-yl)-3-oxopropyl]-4-[(4-hydroxy-1-bicyclo[2.2.2]octanyl)amino]pyridine-3-carboxamide?

The IUPAC name of 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[3-(3,3-difluoroazetidin-1-yl)-3-oxopropyl]-4-[(4-hydroxy-1-bicyclo[2.2.2]octanyl)amino]pyridine-3-carboxamide (CID 138703517) is 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[3-(3,3-difluoroazetidin-1-yl)-3-oxopropyl]-4-[(4-hydroxy-1-bicyclo[2.2.2]octanyl)amino]pyridine-3-carboxamide.

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

The canonical SMILES for 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[3-(3,3-difluoroazetidin-1-yl)-3-oxopropyl]-4-[(4-hydroxy-1-bicyclo[2.2.2]octanyl)amino]pyridine-3-carboxamide is N#Cc1cnn2c(-c3cc(NC45CCC(O)(CC4)CC5)c(C(=O)NCCC(=O)N4CC(F)(F)C4)cn3)ccc2c1.

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

The InChIKey is ALWUBVCGHDUYFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F2N7O3/c29-28(30)16-36(17-28)24(38)3-10-32-25(39)20-15-33-22(23-2-1-19-11-18(13-31)14-34-37(19)23)12-21(20)35-26-4-7-27(40,8-5-26)9-6-26/h1-2,11-12,14-15,40H,3-10,16-17H2,(H,32,39)(H,33,35).

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

6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[3-(3,3-difluoroazetidin-1-yl)-3-oxopropyl]-4-[(4-hydroxy-1-bicyclo[2.2.2]octanyl)amino]pyridine-3-carboxamide has a molecular weight of 549.58 g/mol, XLogP of 3.11, 7 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)-N-[3-(3,3-difluoroazetidin-1-yl)-3-oxopropyl]-4-[(4-hydroxy-1-bicyclo[2.2.2]octanyl)amino]pyridine-3-carboxamide is sourced from PubChem (CID 138703517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).