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

C29H34FN7O3 — CID 135307879

About 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[4-(methylcarbamoyl)-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-(methylcarbamoyl)-1-bicyclo[2.2.2]octanyl]amino]pyridine-3-carboxamide (PubChem CID 135307879) has the molecular formula C29H34FN7O3 and a molecular weight of 547.64 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-(methylcarbamoyl)-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-(methylcarbamoyl)-1-bicyclo[2.2.2]octanyl]amino]pyridine-3-carboxamide
• PubChem CID: 135307879
• Molecular Formula: C29H34FN7O3
• Molecular Weight: 547.64 g/mol
• Exact Mass: 547.27
• IUPAC Name: 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[4-(methylcarbamoyl)-1-bicyclo[2.2.2]octanyl]amino]pyridine-3-carboxamide
• SMILES: CNC(=O)C12CCC(Nc3cc(-c4ccc5cc(C#N)cnn45)ncc3C(=O)NC[C@@H](F)C(C)(C)O)(CC1)CC2
• InChI: InChI=1S/C29H34FN7O3/c1-27(2,40)24(30)17-34-25(38)20-16-33-22(23-5-4-19-12-18(14-31)15-35-37(19)23)13-21(20)36-29-9-6-28(7-10-29,8-11-29)26(39)32-3/h4-5,12-13,15-16,24,40H,6-11,17H2,1-3H3,(H,32,39)(H,33,36)(H,34,38)/t24-,28?,29?/m1/s1
• InChIKey: JCJHFXJIWKSEDF-DBUALKDLSA-N
• XLogP: 3.36
• TPSA: 144.44 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.64
LogP ≤ 5	3.36
H-Bond Donors ≤ 5	4
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-(methylcarbamoyl)-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-(methylcarbamoyl)-1-bicyclo[2.2.2]octanyl]amino]pyridine-3-carboxamide (CID 135307879) is 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[4-(methylcarbamoyl)-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-(methylcarbamoyl)-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-(methylcarbamoyl)-1-bicyclo[2.2.2]octanyl]amino]pyridine-3-carboxamide is CNC(=O)C12CCC(Nc3cc(-c4ccc5cc(C#N)cnn45)ncc3C(=O)NC[C@@H](F)C(C)(C)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-(methylcarbamoyl)-1-bicyclo[2.2.2]octanyl]amino]pyridine-3-carboxamide?

The InChIKey is JCJHFXJIWKSEDF-DBUALKDLSA-N. The full InChI is InChI=1S/C29H34FN7O3/c1-27(2,40)24(30)17-34-25(38)20-16-33-22(23-5-4-19-12-18(14-31)15-35-37(19)23)13-21(20)36-29-9-6-28(7-10-29,8-11-29)26(39)32-3/h4-5,12-13,15-16,24,40H,6-11,17H2,1-3H3,(H,32,39)(H,33,36)(H,34,38)/t24-,28?,29?/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-(methylcarbamoyl)-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-(methylcarbamoyl)-1-bicyclo[2.2.2]octanyl]amino]pyridine-3-carboxamide has a molecular weight of 547.64 g/mol, XLogP of 3.36, 8 rotatable bonds, 4 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-(methylcarbamoyl)-1-bicyclo[2.2.2]octanyl]amino]pyridine-3-carboxamide is sourced from PubChem (CID 135307879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).