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

C31H35F2N7O3 — CID 138703620

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

6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[4-(3-fluoroazetidine-1-carbonyl)-1-bicyclo[2.2.2]octanyl]amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide (PubChem CID 138703620) has the molecular formula C31H35F2N7O3 and a molecular weight of 591.66 g/mol. Its IUPAC name is 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[4-(3-fluoroazetidine-1-carbonyl)-1-bicyclo[2.2.2]octanyl]amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[4-(3-fluoroazetidine-1-carbonyl)-1-bicyclo[2.2.2]octanyl]amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide
• PubChem CID: 138703620
• Molecular Formula: C31H35F2N7O3
• Molecular Weight: 591.66 g/mol
• Exact Mass: 591.28
• IUPAC Name: 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[4-(3-fluoroazetidine-1-carbonyl)-1-bicyclo[2.2.2]octanyl]amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide
• SMILES: CC(C)(O)[C@H](F)CNC(=O)c1cnc(-c2ccc3cc(C#N)cnn23)cc1NC12CCC(C(=O)N3CC(F)C3)(CC1)CC2
• InChI: InChI=1S/C31H35F2N7O3/c1-29(2,43)26(33)16-36-27(41)22-15-35-24(25-4-3-21-11-19(13-34)14-37-40(21)25)12-23(22)38-31-8-5-30(6-9-31,7-10-31)28(42)39-17-20(32)18-39/h3-4,11-12,14-15,20,26,43H,5-10,16-18H2,1-2H3,(H,35,38)(H,36,41)/t26-,30?,31?/m1/s1
• InChIKey: IUDLCSIWBBPFRR-GXUJUKEASA-N
• XLogP: 3.79
• TPSA: 135.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	591.66
LogP ≤ 5	3.79
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)-4-[[4-(3-fluoroazetidine-1-carbonyl)-1-bicyclo[2.2.2]octanyl]amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide?

The IUPAC name of 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[4-(3-fluoroazetidine-1-carbonyl)-1-bicyclo[2.2.2]octanyl]amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide (CID 138703620) is 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[4-(3-fluoroazetidine-1-carbonyl)-1-bicyclo[2.2.2]octanyl]amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide.

What is the SMILES notation for 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[4-(3-fluoroazetidine-1-carbonyl)-1-bicyclo[2.2.2]octanyl]amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide?

The canonical SMILES for 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[4-(3-fluoroazetidine-1-carbonyl)-1-bicyclo[2.2.2]octanyl]amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide is CC(C)(O)[C@H](F)CNC(=O)c1cnc(-c2ccc3cc(C#N)cnn23)cc1NC12CCC(C(=O)N3CC(F)C3)(CC1)CC2.

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

The InChIKey is IUDLCSIWBBPFRR-GXUJUKEASA-N. The full InChI is InChI=1S/C31H35F2N7O3/c1-29(2,43)26(33)16-36-27(41)22-15-35-24(25-4-3-21-11-19(13-34)14-37-40(21)25)12-23(22)38-31-8-5-30(6-9-31,7-10-31)28(42)39-17-20(32)18-39/h3-4,11-12,14-15,20,26,43H,5-10,16-18H2,1-2H3,(H,35,38)(H,36,41)/t26-,30?,31?/m1/s1.

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

6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[[4-(3-fluoroazetidine-1-carbonyl)-1-bicyclo[2.2.2]octanyl]amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide has a molecular weight of 591.66 g/mol, XLogP of 3.79, 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)-4-[[4-(3-fluoroazetidine-1-carbonyl)-1-bicyclo[2.2.2]octanyl]amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide is sourced from PubChem (CID 138703620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).