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

C27H23FN8O2S — CID 138704433

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

6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[4-(1,3,4-thiadiazol-2-yl)anilino]pyridine-3-carboxamide (PubChem CID 138704433) has the molecular formula C27H23FN8O2S and a molecular weight of 542.60 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-(1,3,4-thiadiazol-2-yl)anilino]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-(1,3,4-thiadiazol-2-yl)anilino]pyridine-3-carboxamide
• PubChem CID: 138704433
• Molecular Formula: C27H23FN8O2S
• Molecular Weight: 542.60 g/mol
• Exact Mass: 542.16
• IUPAC Name: 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[4-(1,3,4-thiadiazol-2-yl)anilino]pyridine-3-carboxamide
• SMILES: CC(C)(O)[C@H](F)CNC(=O)c1cnc(-c2ccc3cc(C#N)cnn23)cc1Nc1ccc(-c2nncs2)cc1
• InChI: InChI=1S/C27H23FN8O2S/c1-27(2,38)24(28)14-31-25(37)20-13-30-22(23-8-7-19-9-16(11-29)12-33-36(19)23)10-21(20)34-18-5-3-17(4-6-18)26-35-32-15-39-26/h3-10,12-13,15,24,38H,14H2,1-2H3,(H,30,34)(H,31,37)/t24-/m1/s1
• InChIKey: MLDXSIBBJGJIBB-XMMPIXPASA-N
• XLogP: 4.37
• TPSA: 141.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.60
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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-(1,3,4-thiadiazol-2-yl)anilino]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-(1,3,4-thiadiazol-2-yl)anilino]pyridine-3-carboxamide (CID 138704433) is 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[4-(1,3,4-thiadiazol-2-yl)anilino]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-(1,3,4-thiadiazol-2-yl)anilino]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-(1,3,4-thiadiazol-2-yl)anilino]pyridine-3-carboxamide is CC(C)(O)[C@H](F)CNC(=O)c1cnc(-c2ccc3cc(C#N)cnn23)cc1Nc1ccc(-c2nncs2)cc1.

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

The InChIKey is MLDXSIBBJGJIBB-XMMPIXPASA-N. The full InChI is InChI=1S/C27H23FN8O2S/c1-27(2,38)24(28)14-31-25(37)20-13-30-22(23-8-7-19-9-16(11-29)12-33-36(19)23)10-21(20)34-18-5-3-17(4-6-18)26-35-32-15-39-26/h3-10,12-13,15,24,38H,14H2,1-2H3,(H,30,34)(H,31,37)/t24-/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-(1,3,4-thiadiazol-2-yl)anilino]pyridine-3-carboxamide?

6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[4-(1,3,4-thiadiazol-2-yl)anilino]pyridine-3-carboxamide has a molecular weight of 542.60 g/mol, XLogP of 4.37, 8 rotatable bonds, 3 hydrogen bond donors, and 10 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-(1,3,4-thiadiazol-2-yl)anilino]pyridine-3-carboxamide is sourced from PubChem (CID 138704433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).