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

C35H43FN8O4 — CID 138704176

About 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[4-[4-(oxetan-3-yl)piperazine-1-carbonyl]-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-[4-(oxetan-3-yl)piperazine-1-carbonyl]-1-bicyclo[2.2.2]octanyl]amino]pyridine-3-carboxamide (PubChem CID 138704176) has the molecular formula C35H43FN8O4 and a molecular weight of 658.78 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-[4-(oxetan-3-yl)piperazine-1-carbonyl]-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-[4-(oxetan-3-yl)piperazine-1-carbonyl]-1-bicyclo[2.2.2]octanyl]amino]pyridine-3-carboxamide
• PubChem CID: 138704176
• Molecular Formula: C35H43FN8O4
• Molecular Weight: 658.78 g/mol
• Exact Mass: 658.34
• IUPAC Name: 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[4-[4-(oxetan-3-yl)piperazine-1-carbonyl]-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(C(=O)N3CCN(C4COC4)CC3)(CC1)CC2
• InChI: InChI=1S/C35H43FN8O4/c1-33(2,47)30(36)20-39-31(45)26-19-38-28(29-4-3-24-15-23(17-37)18-40-44(24)29)16-27(26)41-35-8-5-34(6-9-35,7-10-35)32(46)43-13-11-42(12-14-43)25-21-48-22-25/h3-4,15-16,18-19,25,30,47H,5-14,20-22H2,1-2H3,(H,38,41)(H,39,45)/t30-,34?,35?/m1/s1
• InChIKey: XZZXINLUPYFEBB-AEDNDHEKSA-N
• XLogP: 3.15
• TPSA: 148.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	658.78
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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-[4-(oxetan-3-yl)piperazine-1-carbonyl]-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-[4-(oxetan-3-yl)piperazine-1-carbonyl]-1-bicyclo[2.2.2]octanyl]amino]pyridine-3-carboxamide (CID 138704176) is 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[4-[4-(oxetan-3-yl)piperazine-1-carbonyl]-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-[4-(oxetan-3-yl)piperazine-1-carbonyl]-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-[4-(oxetan-3-yl)piperazine-1-carbonyl]-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(C(=O)N3CCN(C4COC4)CC3)(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-[4-(oxetan-3-yl)piperazine-1-carbonyl]-1-bicyclo[2.2.2]octanyl]amino]pyridine-3-carboxamide?

The InChIKey is XZZXINLUPYFEBB-AEDNDHEKSA-N. The full InChI is InChI=1S/C35H43FN8O4/c1-33(2,47)30(36)20-39-31(45)26-19-38-28(29-4-3-24-15-23(17-37)18-40-44(24)29)16-27(26)41-35-8-5-34(6-9-35,7-10-35)32(46)43-13-11-42(12-14-43)25-21-48-22-25/h3-4,15-16,18-19,25,30,47H,5-14,20-22H2,1-2H3,(H,38,41)(H,39,45)/t30-,34?,35?/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-[4-(oxetan-3-yl)piperazine-1-carbonyl]-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-[4-(oxetan-3-yl)piperazine-1-carbonyl]-1-bicyclo[2.2.2]octanyl]amino]pyridine-3-carboxamide has a molecular weight of 658.78 g/mol, XLogP of 3.15, 9 rotatable bonds, 3 hydrogen bond donors, and 10 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-[4-(oxetan-3-yl)piperazine-1-carbonyl]-1-bicyclo[2.2.2]octanyl]amino]pyridine-3-carboxamide is sourced from PubChem (CID 138704176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).