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

C30H34FN7O3 — CID 135307951

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

6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[4-(2-oxoazetidin-1-yl)-1-bicyclo[2.2.2]octanyl]amino]pyridine-3-carboxamide (PubChem CID 135307951) has the molecular formula C30H34FN7O3 and a molecular weight of 559.65 g/mol. Its IUPAC name is 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[4-(2-oxoazetidin-1-yl)-1-bicyclo[2.2.2]octanyl]amino]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[4-(2-oxoazetidin-1-yl)-1-bicyclo[2.2.2]octanyl]amino]pyridine-3-carboxamide
• PubChem CID: 135307951
• Molecular Formula: C30H34FN7O3
• Molecular Weight: 559.65 g/mol
• Exact Mass: 559.27
• IUPAC Name: 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[4-(2-oxoazetidin-1-yl)-1-bicyclo[2.2.2]octanyl]amino]pyridine-3-carboxamide
• SMILES: CC(C)(O)[C@H](F)CNC(=O)c1cnc(-c2ccc3cc(C#N)cnn23)cc1NC12CCC(N3CCC3=O)(CC1)CC2
• InChI: InChI=1S/C30H34FN7O3/c1-28(2,41)25(31)18-34-27(40)21-17-33-23(24-4-3-20-13-19(15-32)16-35-38(20)24)14-22(21)36-29-6-9-30(10-7-29,11-8-29)37-12-5-26(37)39/h3-4,13-14,16-17,25,41H,5-12,18H2,1-2H3,(H,33,36)(H,34,40)/t25-,29?,30?/m1/s1
• InChIKey: SXCGMYIGCWRPQG-WDEPAJCISA-N
• XLogP: 3.60
• TPSA: 135.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.65
LogP ≤ 5	3.60
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-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[4-(2-oxoazetidin-1-yl)-1-bicyclo[2.2.2]octanyl]amino]pyridine-3-carboxamide?

The IUPAC name of 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[4-(2-oxoazetidin-1-yl)-1-bicyclo[2.2.2]octanyl]amino]pyridine-3-carboxamide (CID 135307951) is 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[4-(2-oxoazetidin-1-yl)-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-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[4-(2-oxoazetidin-1-yl)-1-bicyclo[2.2.2]octanyl]amino]pyridine-3-carboxamide?

The canonical SMILES for 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[4-(2-oxoazetidin-1-yl)-1-bicyclo[2.2.2]octanyl]amino]pyridine-3-carboxamide is CC(C)(O)[C@H](F)CNC(=O)c1cnc(-c2ccc3cc(C#N)cnn23)cc1NC12CCC(N3CCC3=O)(CC1)CC2.

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

The InChIKey is SXCGMYIGCWRPQG-WDEPAJCISA-N. The full InChI is InChI=1S/C30H34FN7O3/c1-28(2,41)25(31)18-34-27(40)21-17-33-23(24-4-3-20-13-19(15-32)16-35-38(20)24)14-22(21)36-29-6-9-30(10-7-29,11-8-29)37-12-5-26(37)39/h3-4,13-14,16-17,25,41H,5-12,18H2,1-2H3,(H,33,36)(H,34,40)/t25-,29?,30?/m1/s1.

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

6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[4-(2-oxoazetidin-1-yl)-1-bicyclo[2.2.2]octanyl]amino]pyridine-3-carboxamide has a molecular weight of 559.65 g/mol, XLogP of 3.60, 8 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-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[4-(2-oxoazetidin-1-yl)-1-bicyclo[2.2.2]octanyl]amino]pyridine-3-carboxamide is sourced from PubChem (CID 135307951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).