4-[[3-[(butanoylamino)methyl]cyclobutyl]amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-(2-fluoro-3-hydroxy-3-methylbutyl)pyridine-3-carboxamide

C28H34FN7O3 — CID 138704916

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

4-[[3-[(butanoylamino)methyl]cyclobutyl]amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-(2-fluoro-3-hydroxy-3-methylbutyl)pyridine-3-carboxamide (PubChem CID 138704916) has the molecular formula C28H34FN7O3 and a molecular weight of 535.62 g/mol. Its IUPAC name is 4-[[3-[(butanoylamino)methyl]cyclobutyl]amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-(2-fluoro-3-hydroxy-3-methylbutyl)pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 4-[[3-[(butanoylamino)methyl]cyclobutyl]amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-(2-fluoro-3-hydroxy-3-methylbutyl)pyridine-3-carboxamide
• PubChem CID: 138704916
• Molecular Formula: C28H34FN7O3
• Molecular Weight: 535.62 g/mol
• Exact Mass: 535.27
• IUPAC Name: 4-[[3-[(butanoylamino)methyl]cyclobutyl]amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-(2-fluoro-3-hydroxy-3-methylbutyl)pyridine-3-carboxamide
• SMILES: CCCC(=O)NCC1CC(Nc2cc(-c3ccc4cc(C#N)cnn34)ncc2C(=O)NCC(F)C(C)(C)O)C1
• InChI: InChI=1S/C28H34FN7O3/c1-4-5-26(37)32-13-17-8-19(9-17)35-22-11-23(24-7-6-20-10-18(12-30)14-34-36(20)24)31-15-21(22)27(38)33-16-25(29)28(2,3)39/h6-7,10-11,14-15,17,19,25,39H,4-5,8-9,13,16H2,1-3H3,(H,31,35)(H,32,37)(H,33,38)
• InChIKey: ILRKWEPKQOJZCK-UHFFFAOYSA-N
• XLogP: 3.21
• TPSA: 144.44 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.62
LogP ≤ 5	3.21
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 4-[[3-[(butanoylamino)methyl]cyclobutyl]amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-(2-fluoro-3-hydroxy-3-methylbutyl)pyridine-3-carboxamide (CID 138704916) is 4-[[3-[(butanoylamino)methyl]cyclobutyl]amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-(2-fluoro-3-hydroxy-3-methylbutyl)pyridine-3-carboxamide.

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

The canonical SMILES for 4-[[3-[(butanoylamino)methyl]cyclobutyl]amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-(2-fluoro-3-hydroxy-3-methylbutyl)pyridine-3-carboxamide is CCCC(=O)NCC1CC(Nc2cc(-c3ccc4cc(C#N)cnn34)ncc2C(=O)NCC(F)C(C)(C)O)C1.

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

The InChIKey is ILRKWEPKQOJZCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34FN7O3/c1-4-5-26(37)32-13-17-8-19(9-17)35-22-11-23(24-7-6-20-10-18(12-30)14-34-36(20)24)31-15-21(22)27(38)33-16-25(29)28(2,3)39/h6-7,10-11,14-15,17,19,25,39H,4-5,8-9,13,16H2,1-3H3,(H,31,35)(H,32,37)(H,33,38).

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

4-[[3-[(butanoylamino)methyl]cyclobutyl]amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-(2-fluoro-3-hydroxy-3-methylbutyl)pyridine-3-carboxamide has a molecular weight of 535.62 g/mol, XLogP of 3.21, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[3-[(butanoylamino)methyl]cyclobutyl]amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-(2-fluoro-3-hydroxy-3-methylbutyl)pyridine-3-carboxamide is sourced from PubChem (CID 138704916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).