4-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]bicyclo[2.2.2]octane-1-carboxylic acid

C28H31FN6O4 — CID 139316391

About 4-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]bicyclo[2.2.2]octane-1-carboxylic acid

4-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]bicyclo[2.2.2]octane-1-carboxylic acid (PubChem CID 139316391) has the molecular formula C28H31FN6O4 and a molecular weight of 534.59 g/mol. Its IUPAC name is 4-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]bicyclo[2.2.2]octane-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]bicyclo[2.2.2]octane-1-carboxylic acid
• PubChem CID: 139316391
• Molecular Formula: C28H31FN6O4
• Molecular Weight: 534.59 g/mol
• Exact Mass: 534.24
• IUPAC Name: 4-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]bicyclo[2.2.2]octane-1-carboxylic acid
• SMILES: CC(C)(O)[C@H](F)CNC(=O)c1cnc(-c2ccc3cc(C#N)cnn23)cc1NC12CCC(C(=O)O)(CC1)CC2
• InChI: InChI=1S/C28H31FN6O4/c1-26(2,39)23(29)16-32-24(36)19-15-31-21(22-4-3-18-11-17(13-30)14-33-35(18)22)12-20(19)34-28-8-5-27(6-9-28,7-10-28)25(37)38/h3-4,11-12,14-15,23,39H,5-10,16H2,1-2H3,(H,31,34)(H,32,36)(H,37,38)/t23-,27?,28?/m1/s1
• InChIKey: VKFANHDBEKVDQV-YHHYGRTJSA-N
• XLogP: 3.70
• TPSA: 152.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.59
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]bicyclo[2.2.2]octane-1-carboxylic acid?

The IUPAC name of 4-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]bicyclo[2.2.2]octane-1-carboxylic acid (CID 139316391) is 4-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]bicyclo[2.2.2]octane-1-carboxylic acid.

What is the SMILES notation for 4-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]bicyclo[2.2.2]octane-1-carboxylic acid?

The canonical SMILES for 4-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]bicyclo[2.2.2]octane-1-carboxylic acid is CC(C)(O)[C@H](F)CNC(=O)c1cnc(-c2ccc3cc(C#N)cnn23)cc1NC12CCC(C(=O)O)(CC1)CC2.

What is the InChIKey of 4-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]bicyclo[2.2.2]octane-1-carboxylic acid?

The InChIKey is VKFANHDBEKVDQV-YHHYGRTJSA-N. The full InChI is InChI=1S/C28H31FN6O4/c1-26(2,39)23(29)16-32-24(36)19-15-31-21(22-4-3-18-11-17(13-30)14-33-35(18)22)12-20(19)34-28-8-5-27(6-9-28,7-10-28)25(37)38/h3-4,11-12,14-15,23,39H,5-10,16H2,1-2H3,(H,31,34)(H,32,36)(H,37,38)/t23-,27?,28?/m1/s1.

What are the key properties of 4-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]bicyclo[2.2.2]octane-1-carboxylic acid?

4-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]bicyclo[2.2.2]octane-1-carboxylic acid has a molecular weight of 534.59 g/mol, XLogP of 3.70, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]bicyclo[2.2.2]octane-1-carboxylic acid is sourced from PubChem (CID 139316391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).