7-[5-[1-(2-fluoro-3-hydroxy-3-methylbutyl)triazol-4-yl]-4-[[4-(2-oxo-1,3-oxazolidin-3-yl)-1-bicyclo[2.2.2]octanyl]amino]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile

C31H34FN9O3 — CID 146345381

About 7-[5-[1-(2-fluoro-3-hydroxy-3-methylbutyl)triazol-4-yl]-4-[[4-(2-oxo-1,3-oxazolidin-3-yl)-1-bicyclo[2.2.2]octanyl]amino]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile

7-[5-[1-(2-fluoro-3-hydroxy-3-methylbutyl)triazol-4-yl]-4-[[4-(2-oxo-1,3-oxazolidin-3-yl)-1-bicyclo[2.2.2]octanyl]amino]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile (PubChem CID 146345381) has the molecular formula C31H34FN9O3 and a molecular weight of 599.67 g/mol. Its IUPAC name is 7-[5-[1-(2-fluoro-3-hydroxy-3-methylbutyl)triazol-4-yl]-4-[[4-(2-oxo-1,3-oxazolidin-3-yl)-1-bicyclo[2.2.2]octanyl]amino]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile.

Molecular Properties

• Compound Name: 7-[5-[1-(2-fluoro-3-hydroxy-3-methylbutyl)triazol-4-yl]-4-[[4-(2-oxo-1,3-oxazolidin-3-yl)-1-bicyclo[2.2.2]octanyl]amino]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile
• PubChem CID: 146345381
• Molecular Formula: C31H34FN9O3
• Molecular Weight: 599.67 g/mol
• Exact Mass: 599.28
• IUPAC Name: 7-[5-[1-(2-fluoro-3-hydroxy-3-methylbutyl)triazol-4-yl]-4-[[4-(2-oxo-1,3-oxazolidin-3-yl)-1-bicyclo[2.2.2]octanyl]amino]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile
• SMILES: CC(C)(O)C(F)Cn1cc(-c2cnc(-c3ccc4cc(C#N)cnn34)cc2NC23CCC(N4CCOC4=O)(CC2)CC3)nn1
• InChI: InChI=1S/C31H34FN9O3/c1-29(2,43)27(32)19-39-18-25(37-38-39)22-17-34-24(26-4-3-21-13-20(15-33)16-35-41(21)26)14-23(22)36-30-5-8-31(9-6-30,10-7-30)40-11-12-44-28(40)42/h3-4,13-14,16-18,27,43H,5-12,19H2,1-2H3,(H,34,36)
• InChIKey: BIZFEYRESFNSIV-UHFFFAOYSA-N
• XLogP: 4.34
• TPSA: 146.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.67
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 7-[5-[1-(2-fluoro-3-hydroxy-3-methylbutyl)triazol-4-yl]-4-[[4-(2-oxo-1,3-oxazolidin-3-yl)-1-bicyclo[2.2.2]octanyl]amino]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile?

The IUPAC name of 7-[5-[1-(2-fluoro-3-hydroxy-3-methylbutyl)triazol-4-yl]-4-[[4-(2-oxo-1,3-oxazolidin-3-yl)-1-bicyclo[2.2.2]octanyl]amino]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile (CID 146345381) is 7-[5-[1-(2-fluoro-3-hydroxy-3-methylbutyl)triazol-4-yl]-4-[[4-(2-oxo-1,3-oxazolidin-3-yl)-1-bicyclo[2.2.2]octanyl]amino]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile.

What is the SMILES notation for 7-[5-[1-(2-fluoro-3-hydroxy-3-methylbutyl)triazol-4-yl]-4-[[4-(2-oxo-1,3-oxazolidin-3-yl)-1-bicyclo[2.2.2]octanyl]amino]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile?

The canonical SMILES for 7-[5-[1-(2-fluoro-3-hydroxy-3-methylbutyl)triazol-4-yl]-4-[[4-(2-oxo-1,3-oxazolidin-3-yl)-1-bicyclo[2.2.2]octanyl]amino]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile is CC(C)(O)C(F)Cn1cc(-c2cnc(-c3ccc4cc(C#N)cnn34)cc2NC23CCC(N4CCOC4=O)(CC2)CC3)nn1.

What is the InChIKey of 7-[5-[1-(2-fluoro-3-hydroxy-3-methylbutyl)triazol-4-yl]-4-[[4-(2-oxo-1,3-oxazolidin-3-yl)-1-bicyclo[2.2.2]octanyl]amino]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile?

The InChIKey is BIZFEYRESFNSIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34FN9O3/c1-29(2,43)27(32)19-39-18-25(37-38-39)22-17-34-24(26-4-3-21-13-20(15-33)16-35-41(21)26)14-23(22)36-30-5-8-31(9-6-30,10-7-30)40-11-12-44-28(40)42/h3-4,13-14,16-18,27,43H,5-12,19H2,1-2H3,(H,34,36).

What are the key properties of 7-[5-[1-(2-fluoro-3-hydroxy-3-methylbutyl)triazol-4-yl]-4-[[4-(2-oxo-1,3-oxazolidin-3-yl)-1-bicyclo[2.2.2]octanyl]amino]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile?

7-[5-[1-(2-fluoro-3-hydroxy-3-methylbutyl)triazol-4-yl]-4-[[4-(2-oxo-1,3-oxazolidin-3-yl)-1-bicyclo[2.2.2]octanyl]amino]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile has a molecular weight of 599.67 g/mol, XLogP of 4.34, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[5-[1-(2-fluoro-3-hydroxy-3-methylbutyl)triazol-4-yl]-4-[[4-(2-oxo-1,3-oxazolidin-3-yl)-1-bicyclo[2.2.2]octanyl]amino]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile is sourced from PubChem (CID 146345381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).