7-[4-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-2-pyridinyl]-N-[2-[4-[[(1R)-1-cyanoethyl]amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)pyridine-3-carbonyl]oxy-2-methylpropyl]pyrrolo[1,2-b]pyridazine-3-carbonitrilium

C43H43FN13O5+ — CID 176661911

About 7-[4-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-2-pyridinyl]-N-[2-[4-[[(1R)-1-cyanoethyl]amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)pyridine-3-carbonyl]oxy-2-methylpropyl]pyrrolo[1,2-b]pyridazine-3-carbonitrilium

7-[4-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-2-pyridinyl]-N-[2-[4-[[(1R)-1-cyanoethyl]amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)pyridine-3-carbonyl]oxy-2-methylpropyl]pyrrolo[1,2-b]pyridazine-3-carbonitrilium (PubChem CID 176661911) has the molecular formula C43H43FN13O5+ and a molecular weight of 840.90 g/mol. Its IUPAC name is 7-[4-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-2-pyridinyl]-N-[2-[4-[[(1R)-1-cyanoethyl]amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)pyridine-3-carbonyl]oxy-2-methylpropyl]pyrrolo[1,2-b]pyridazine-3-carbonitrilium.

Molecular Properties

• Compound Name: 7-[4-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-2-pyridinyl]-N-[2-[4-[[(1R)-1-cyanoethyl]amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)pyridine-3-carbonyl]oxy-2-methylpropyl]pyrrolo[1,2-b]pyridazine-3-carbonitrilium
• PubChem CID: 176661911
• Molecular Formula: C43H43FN13O5+
• Molecular Weight: 840.90 g/mol
• Exact Mass: 840.35
• IUPAC Name: 7-[4-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-2-pyridinyl]-N-[2-[4-[[(1R)-1-cyanoethyl]amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)pyridine-3-carbonyl]oxy-2-methylpropyl]pyrrolo[1,2-b]pyridazine-3-carbonitrilium
• SMILES: C[C@H](C#N)Nc1cc(-c2ccc3cc(C#N)cnn23)ncc1C(=O)OC(C)(C)C[N+]#Cc1cnn2c(-c3cc(N[C@H](C)C(N)=O)c(C(=O)NC[C@@H](F)C(C)(C)O)cn3)ccc2c1
• InChI: InChI=1S/C43H42FN13O5/c1-24(15-45)54-33-14-35(37-9-7-28-11-26(16-46)18-52-56(28)37)50-21-31(33)41(60)62-42(3,4)23-48-17-27-12-29-8-10-36(57(29)53-19-27)34-13-32(55-25(2)39(47)58)30(20-49-34)40(59)51-22-38(44)43(5,6)61/h7-14,18-21,24-25,38,61H,22-23H2,1-6H3,(H4-,47,49,50,51,54,55,58,59,60)/p+1/t24-,25-,38-/m1/s1
• InChIKey: GDLJDXIRALXOCD-VFRCCXMQSA-O
• XLogP: 4.74
• TPSA: 255.10 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 14
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	840.90
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of 7-[4-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-2-pyridinyl]-N-[2-[4-[[(1R)-1-cyanoethyl]amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)pyridine-3-carbonyl]oxy-2-methylpropyl]pyrrolo[1,2-b]pyridazine-3-carbonitrilium?

The IUPAC name of 7-[4-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-2-pyridinyl]-N-[2-[4-[[(1R)-1-cyanoethyl]amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)pyridine-3-carbonyl]oxy-2-methylpropyl]pyrrolo[1,2-b]pyridazine-3-carbonitrilium (CID 176661911) is 7-[4-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-2-pyridinyl]-N-[2-[4-[[(1R)-1-cyanoethyl]amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)pyridine-3-carbonyl]oxy-2-methylpropyl]pyrrolo[1,2-b]pyridazine-3-carbonitrilium.

What is the SMILES notation for 7-[4-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-2-pyridinyl]-N-[2-[4-[[(1R)-1-cyanoethyl]amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)pyridine-3-carbonyl]oxy-2-methylpropyl]pyrrolo[1,2-b]pyridazine-3-carbonitrilium?

The canonical SMILES for 7-[4-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-2-pyridinyl]-N-[2-[4-[[(1R)-1-cyanoethyl]amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)pyridine-3-carbonyl]oxy-2-methylpropyl]pyrrolo[1,2-b]pyridazine-3-carbonitrilium is C[C@H](C#N)Nc1cc(-c2ccc3cc(C#N)cnn23)ncc1C(=O)OC(C)(C)C[N+]#Cc1cnn2c(-c3cc(N[C@H](C)C(N)=O)c(C(=O)NC[C@@H](F)C(C)(C)O)cn3)ccc2c1.

What is the InChIKey of 7-[4-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-2-pyridinyl]-N-[2-[4-[[(1R)-1-cyanoethyl]amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)pyridine-3-carbonyl]oxy-2-methylpropyl]pyrrolo[1,2-b]pyridazine-3-carbonitrilium?

The InChIKey is GDLJDXIRALXOCD-VFRCCXMQSA-O. The full InChI is InChI=1S/C43H42FN13O5/c1-24(15-45)54-33-14-35(37-9-7-28-11-26(16-46)18-52-56(28)37)50-21-31(33)41(60)62-42(3,4)23-48-17-27-12-29-8-10-36(57(29)53-19-27)34-13-32(55-25(2)39(47)58)30(20-49-34)40(59)51-22-38(44)43(5,6)61/h7-14,18-21,24-25,38,61H,22-23H2,1-6H3,(H4-,47,49,50,51,54,55,58,59,60)/p+1/t24-,25-,38-/m1/s1.

What are the key properties of 7-[4-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-2-pyridinyl]-N-[2-[4-[[(1R)-1-cyanoethyl]amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)pyridine-3-carbonyl]oxy-2-methylpropyl]pyrrolo[1,2-b]pyridazine-3-carbonitrilium?

7-[4-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-2-pyridinyl]-N-[2-[4-[[(1R)-1-cyanoethyl]amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)pyridine-3-carbonyl]oxy-2-methylpropyl]pyrrolo[1,2-b]pyridazine-3-carbonitrilium has a molecular weight of 840.90 g/mol, XLogP of 4.74, 14 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[4-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-2-pyridinyl]-N-[2-[4-[[(1R)-1-cyanoethyl]amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)pyridine-3-carbonyl]oxy-2-methylpropyl]pyrrolo[1,2-b]pyridazine-3-carbonitrilium is sourced from PubChem (CID 176661911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).