3-[[6-(3-carbamoylpyrrolo[1,2-b]pyridazin-7-yl)-4-[(4-hydroxy-1-bicyclo[2.2.2]octanyl)amino]pyridine-3-carbonyl]amino]-2,2-difluoropropanoic acid

C25H26F2N6O5 — CID 135308498

About 3-[[6-(3-carbamoylpyrrolo[1,2-b]pyridazin-7-yl)-4-[(4-hydroxy-1-bicyclo[2.2.2]octanyl)amino]pyridine-3-carbonyl]amino]-2,2-difluoropropanoic acid

3-[[6-(3-carbamoylpyrrolo[1,2-b]pyridazin-7-yl)-4-[(4-hydroxy-1-bicyclo[2.2.2]octanyl)amino]pyridine-3-carbonyl]amino]-2,2-difluoropropanoic acid (PubChem CID 135308498) has the molecular formula C25H26F2N6O5 and a molecular weight of 528.52 g/mol. Its IUPAC name is 3-[[6-(3-carbamoylpyrrolo[1,2-b]pyridazin-7-yl)-4-[(4-hydroxy-1-bicyclo[2.2.2]octanyl)amino]pyridine-3-carbonyl]amino]-2,2-difluoropropanoic acid.

Molecular Properties

• Compound Name: 3-[[6-(3-carbamoylpyrrolo[1,2-b]pyridazin-7-yl)-4-[(4-hydroxy-1-bicyclo[2.2.2]octanyl)amino]pyridine-3-carbonyl]amino]-2,2-difluoropropanoic acid
• PubChem CID: 135308498
• Molecular Formula: C25H26F2N6O5
• Molecular Weight: 528.52 g/mol
• Exact Mass: 528.19
• IUPAC Name: 3-[[6-(3-carbamoylpyrrolo[1,2-b]pyridazin-7-yl)-4-[(4-hydroxy-1-bicyclo[2.2.2]octanyl)amino]pyridine-3-carbonyl]amino]-2,2-difluoropropanoic acid
• SMILES: NC(=O)c1cnn2c(-c3cc(NC45CCC(O)(CC4)CC5)c(C(=O)NCC(F)(F)C(=O)O)cn3)ccc2c1
• InChI: InChI=1S/C25H26F2N6O5/c26-25(27,22(36)37)13-30-21(35)16-12-29-18(19-2-1-15-9-14(20(28)34)11-31-33(15)19)10-17(16)32-23-3-6-24(38,7-4-23)8-5-23/h1-2,9-12,38H,3-8,13H2,(H2,28,34)(H,29,32)(H,30,35)(H,36,37)
• InChIKey: XRFHHYMXWXSEHI-UHFFFAOYSA-N
• XLogP: 2.19
• TPSA: 171.94 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.52
LogP ≤ 5	2.19
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[[6-(3-carbamoylpyrrolo[1,2-b]pyridazin-7-yl)-4-[(4-hydroxy-1-bicyclo[2.2.2]octanyl)amino]pyridine-3-carbonyl]amino]-2,2-difluoropropanoic acid?

The IUPAC name of 3-[[6-(3-carbamoylpyrrolo[1,2-b]pyridazin-7-yl)-4-[(4-hydroxy-1-bicyclo[2.2.2]octanyl)amino]pyridine-3-carbonyl]amino]-2,2-difluoropropanoic acid (CID 135308498) is 3-[[6-(3-carbamoylpyrrolo[1,2-b]pyridazin-7-yl)-4-[(4-hydroxy-1-bicyclo[2.2.2]octanyl)amino]pyridine-3-carbonyl]amino]-2,2-difluoropropanoic acid.

What is the SMILES notation for 3-[[6-(3-carbamoylpyrrolo[1,2-b]pyridazin-7-yl)-4-[(4-hydroxy-1-bicyclo[2.2.2]octanyl)amino]pyridine-3-carbonyl]amino]-2,2-difluoropropanoic acid?

The canonical SMILES for 3-[[6-(3-carbamoylpyrrolo[1,2-b]pyridazin-7-yl)-4-[(4-hydroxy-1-bicyclo[2.2.2]octanyl)amino]pyridine-3-carbonyl]amino]-2,2-difluoropropanoic acid is NC(=O)c1cnn2c(-c3cc(NC45CCC(O)(CC4)CC5)c(C(=O)NCC(F)(F)C(=O)O)cn3)ccc2c1.

What is the InChIKey of 3-[[6-(3-carbamoylpyrrolo[1,2-b]pyridazin-7-yl)-4-[(4-hydroxy-1-bicyclo[2.2.2]octanyl)amino]pyridine-3-carbonyl]amino]-2,2-difluoropropanoic acid?

The InChIKey is XRFHHYMXWXSEHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F2N6O5/c26-25(27,22(36)37)13-30-21(35)16-12-29-18(19-2-1-15-9-14(20(28)34)11-31-33(15)19)10-17(16)32-23-3-6-24(38,7-4-23)8-5-23/h1-2,9-12,38H,3-8,13H2,(H2,28,34)(H,29,32)(H,30,35)(H,36,37).

What are the key properties of 3-[[6-(3-carbamoylpyrrolo[1,2-b]pyridazin-7-yl)-4-[(4-hydroxy-1-bicyclo[2.2.2]octanyl)amino]pyridine-3-carbonyl]amino]-2,2-difluoropropanoic acid?

3-[[6-(3-carbamoylpyrrolo[1,2-b]pyridazin-7-yl)-4-[(4-hydroxy-1-bicyclo[2.2.2]octanyl)amino]pyridine-3-carbonyl]amino]-2,2-difluoropropanoic acid has a molecular weight of 528.52 g/mol, XLogP of 2.19, 8 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[6-(3-carbamoylpyrrolo[1,2-b]pyridazin-7-yl)-4-[(4-hydroxy-1-bicyclo[2.2.2]octanyl)amino]pyridine-3-carbonyl]amino]-2,2-difluoropropanoic acid is sourced from PubChem (CID 135308498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).