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

C24H30Cl2FN7O2 — CID 138704541

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

4-[[3-(aminomethyl)cyclobutyl]amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide;dihydrochloride (PubChem CID 138704541) has the molecular formula C24H30Cl2FN7O2 and a molecular weight of 538.46 g/mol. Its IUPAC name is 4-[[3-(aminomethyl)cyclobutyl]amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide;dihydrochloride.

Molecular Properties

• Compound Name: 4-[[3-(aminomethyl)cyclobutyl]amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide;dihydrochloride
• PubChem CID: 138704541
• Molecular Formula: C24H30Cl2FN7O2
• Molecular Weight: 538.46 g/mol
• Exact Mass: 537.18
• IUPAC Name: 4-[[3-(aminomethyl)cyclobutyl]amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide;dihydrochloride
• SMILES: CC(C)(O)[C@H](F)CNC(=O)c1cnc(-c2ccc3cc(C#N)cnn23)cc1NC1CC(CN)C1.Cl.Cl
• InChI: InChI=1S/C24H28FN7O2.2ClH/c1-24(2,34)22(25)13-29-23(33)18-12-28-20(8-19(18)31-16-5-14(6-16)9-26)21-4-3-17-7-15(10-27)11-30-32(17)21;;/h3-4,7-8,11-12,14,16,22,34H,5-6,9,13,26H2,1-2H3,(H,28,31)(H,29,33);2*1H/t14?,16?,22-;;/m1../s1
• InChIKey: IGHJUPPJTUPETL-PXZRWOMUSA-N
• XLogP: 3.10
• TPSA: 141.36 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.46
LogP ≤ 5	3.10
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 4-[[3-(aminomethyl)cyclobutyl]amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide;dihydrochloride (CID 138704541) is 4-[[3-(aminomethyl)cyclobutyl]amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide;dihydrochloride.

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

The canonical SMILES for 4-[[3-(aminomethyl)cyclobutyl]amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide;dihydrochloride is CC(C)(O)[C@H](F)CNC(=O)c1cnc(-c2ccc3cc(C#N)cnn23)cc1NC1CC(CN)C1.Cl.Cl.

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

The InChIKey is IGHJUPPJTUPETL-PXZRWOMUSA-N. The full InChI is InChI=1S/C24H28FN7O2.2ClH/c1-24(2,34)22(25)13-29-23(33)18-12-28-20(8-19(18)31-16-5-14(6-16)9-26)21-4-3-17-7-15(10-27)11-30-32(17)21;;/h3-4,7-8,11-12,14,16,22,34H,5-6,9,13,26H2,1-2H3,(H,28,31)(H,29,33);2*1H/t14?,16?,22-;;/m1../s1.

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

4-[[3-(aminomethyl)cyclobutyl]amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide;dihydrochloride has a molecular weight of 538.46 g/mol, XLogP of 3.10, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[3-(aminomethyl)cyclobutyl]amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide;dihydrochloride is sourced from PubChem (CID 138704541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).