6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-[[4-[(3-methyloxetane-3-carbonyl)amino]cyclohexyl]amino]pyridine-3-carboxamide

C₃₀H₃₆FN₇O₄ — CID 138703925

About 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-[[4-[(3-methyloxetane-3-carbonyl)amino]cyclohexyl]amino]pyridine-3-carboxamide

6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-[[4-[(3-methyloxetane-3-carbonyl)amino]cyclohexyl]amino]pyridine-3-carboxamide (PubChem CID 138703925) has the molecular formula C₃₀H₃₆FN₇O₄ and a molecular weight of 577.66 g/mol. Its IUPAC name is 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-[[4-[(3-methyloxetane-3-carbonyl)amino]cyclohexyl]amino]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-[[4-[(3-methyloxetane-3-carbonyl)amino]cyclohexyl]amino]pyridine-3-carboxamide
• PubChem CID: 138703925
• Molecular Formula: C₃₀H₃₆FN₇O₄
• Molecular Weight: 577.66 g/mol
• Exact Mass: 577.28
• IUPAC Name: 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-[[4-[(3-methyloxetane-3-carbonyl)amino]cyclohexyl]amino]pyridine-3-carboxamide
• SMILES: CC1(C(=O)NC2CCC(Nc3cc(-c4ccc5cc(C#N)cnn45)ncc3C(=O)NCC(F)C(C)(C)O)CC2)COC1
• InChI: InChI=1S/C30H36FN7O4/c1-29(2,41)26(31)15-34-27(39)22-14-33-24(25-9-8-21-10-18(12-32)13-35-38(21)25)11-23(22)36-19-4-6-20(7-5-19)37-28(40)30(3)16-42-17-30/h8-11,13-14,19-20,26,41H,4-7,15-17H2,1-3H3,(H,33,36)(H,34,39)(H,37,40)
• InChIKey: AYDSJYJNSURTKU-UHFFFAOYSA-N
• XLogP: 2.98
• TPSA: 153.67 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.66
LogP ≤ 5	2.98
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-[[4-[(3-methyloxetane-3-carbonyl)amino]cyclohexyl]amino]pyridine-3-carboxamide?

The IUPAC name of 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-[[4-[(3-methyloxetane-3-carbonyl)amino]cyclohexyl]amino]pyridine-3-carboxamide (CID 138703925) is 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-[[4-[(3-methyloxetane-3-carbonyl)amino]cyclohexyl]amino]pyridine-3-carboxamide.

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

The canonical SMILES for 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-[[4-[(3-methyloxetane-3-carbonyl)amino]cyclohexyl]amino]pyridine-3-carboxamide is CC1(C(=O)NC2CCC(Nc3cc(-c4ccc5cc(C#N)cnn45)ncc3C(=O)NCC(F)C(C)(C)O)CC2)COC1.

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

The InChIKey is AYDSJYJNSURTKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36FN7O4/c1-29(2,41)26(31)15-34-27(39)22-14-33-24(25-9-8-21-10-18(12-32)13-35-38(21)25)11-23(22)36-19-4-6-20(7-5-19)37-28(40)30(3)16-42-17-30/h8-11,13-14,19-20,26,41H,4-7,15-17H2,1-3H3,(H,33,36)(H,34,39)(H,37,40).

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

6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-[[4-[(3-methyloxetane-3-carbonyl)amino]cyclohexyl]amino]pyridine-3-carboxamide has a molecular weight of 577.66 g/mol, XLogP of 2.98, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-[[4-[(3-methyloxetane-3-carbonyl)amino]cyclohexyl]amino]pyridine-3-carboxamide is sourced from PubChem (CID 138703925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 138703925 — identifiers, structure, computed properties (public domain)

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