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

C24H29FN6O4S — CID 138704211

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

6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(4-methylsulfonylbutan-2-ylamino)pyridine-3-carboxamide (PubChem CID 138704211) 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)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(4-methylsulfonylbutan-2-ylamino)pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(4-methylsulfonylbutan-2-ylamino)pyridine-3-carboxamide
• PubChem CID: 138704211
• Molecular Formula: C24H29FN6O4S
• Molecular Weight: 516.60 g/mol
• Exact Mass: 516.20
• IUPAC Name: 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(4-methylsulfonylbutan-2-ylamino)pyridine-3-carboxamide
• SMILES: CC(CCS(C)(=O)=O)Nc1cc(-c2ccc3cc(C#N)cnn23)ncc1C(=O)NC[C@@H](F)C(C)(C)O
• InChI: InChI=1S/C24H29FN6O4S/c1-15(7-8-36(4,34)35)30-19-10-20(21-6-5-17-9-16(11-26)12-29-31(17)21)27-13-18(19)23(32)28-14-22(25)24(2,3)33/h5-6,9-10,12-13,15,22,33H,7-8,14H2,1-4H3,(H,27,30)(H,28,32)/t15?,22-/m1/s1
• InChIKey: YYSTVRSTQQNTIW-ZZAPORBBSA-N
• XLogP: 2.34
• TPSA: 149.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.60
LogP ≤ 5	2.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(4-methylsulfonylbutan-2-ylamino)pyridine-3-carboxamide (CID 138704211) is 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(4-methylsulfonylbutan-2-ylamino)pyridine-3-carboxamide.

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

The canonical SMILES for 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(4-methylsulfonylbutan-2-ylamino)pyridine-3-carboxamide is CC(CCS(C)(=O)=O)Nc1cc(-c2ccc3cc(C#N)cnn23)ncc1C(=O)NC[C@@H](F)C(C)(C)O.

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

The InChIKey is YYSTVRSTQQNTIW-ZZAPORBBSA-N. The full InChI is InChI=1S/C24H29FN6O4S/c1-15(7-8-36(4,34)35)30-19-10-20(21-6-5-17-9-16(11-26)12-29-31(17)21)27-13-18(19)23(32)28-14-22(25)24(2,3)33/h5-6,9-10,12-13,15,22,33H,7-8,14H2,1-4H3,(H,27,30)(H,28,32)/t15?,22-/m1/s1.

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

6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(4-methylsulfonylbutan-2-ylamino)pyridine-3-carboxamide has a molecular weight of 516.60 g/mol, XLogP of 2.34, 10 rotatable bonds, 3 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-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(4-methylsulfonylbutan-2-ylamino)pyridine-3-carboxamide is sourced from PubChem (CID 138704211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).