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

C24H29FN6O4S — CID 138703564

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

6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[(1,1-dihydroxythian-4-yl)amino]-N-(2-fluoro-3-hydroxy-3-methylbutyl)pyridine-3-carboxamide (PubChem CID 138703564) has the molecular formula C24H29FN6O4S and a molecular weight of 516.60 g/mol. Its IUPAC name is 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[(1,1-dihydroxythian-4-yl)amino]-N-(2-fluoro-3-hydroxy-3-methylbutyl)pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[(1,1-dihydroxythian-4-yl)amino]-N-(2-fluoro-3-hydroxy-3-methylbutyl)pyridine-3-carboxamide
• PubChem CID: 138703564
• Molecular Formula: C24H29FN6O4S
• Molecular Weight: 516.60 g/mol
• Exact Mass: 516.20
• IUPAC Name: 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[(1,1-dihydroxythian-4-yl)amino]-N-(2-fluoro-3-hydroxy-3-methylbutyl)pyridine-3-carboxamide
• SMILES: CC(C)(O)C(F)CNC(=O)c1cnc(-c2ccc3cc(C#N)cnn23)cc1NC1CCS(O)(O)CC1
• InChI: InChI=1S/C24H29FN6O4S/c1-24(2,33)22(25)14-28-23(32)18-13-27-20(10-19(18)30-16-5-7-36(34,35)8-6-16)21-4-3-17-9-15(11-26)12-29-31(17)21/h3-4,9-10,12-13,16,22,33-35H,5-8,14H2,1-2H3,(H,27,30)(H,28,32)
• InChIKey: QEVQNNYMRRPUNB-UHFFFAOYSA-N
• XLogP: 3.43
• TPSA: 155.80 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.60
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[(1,1-dihydroxythian-4-yl)amino]-N-(2-fluoro-3-hydroxy-3-methylbutyl)pyridine-3-carboxamide (CID 138703564) is 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[(1,1-dihydroxythian-4-yl)amino]-N-(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-[(1,1-dihydroxythian-4-yl)amino]-N-(2-fluoro-3-hydroxy-3-methylbutyl)pyridine-3-carboxamide?

The canonical SMILES for 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[(1,1-dihydroxythian-4-yl)amino]-N-(2-fluoro-3-hydroxy-3-methylbutyl)pyridine-3-carboxamide is CC(C)(O)C(F)CNC(=O)c1cnc(-c2ccc3cc(C#N)cnn23)cc1NC1CCS(O)(O)CC1.

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

The InChIKey is QEVQNNYMRRPUNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29FN6O4S/c1-24(2,33)22(25)14-28-23(32)18-13-27-20(10-19(18)30-16-5-7-36(34,35)8-6-16)21-4-3-17-9-15(11-26)12-29-31(17)21/h3-4,9-10,12-13,16,22,33-35H,5-8,14H2,1-2H3,(H,27,30)(H,28,32).

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

6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[(1,1-dihydroxythian-4-yl)amino]-N-(2-fluoro-3-hydroxy-3-methylbutyl)pyridine-3-carboxamide has a molecular weight of 516.60 g/mol, XLogP of 3.43, 7 rotatable bonds, 5 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)-4-[(1,1-dihydroxythian-4-yl)amino]-N-(2-fluoro-3-hydroxy-3-methylbutyl)pyridine-3-carboxamide is sourced from PubChem (CID 138703564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).