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

C27H27FN6O3 — CID 138704091

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

6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[4-(methoxymethyl)anilino]pyridine-3-carboxamide (PubChem CID 138704091) has the molecular formula C27H27FN6O3 and a molecular weight of 502.55 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-(methoxymethyl)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-(methoxymethyl)anilino]pyridine-3-carboxamide
• PubChem CID: 138704091
• Molecular Formula: C27H27FN6O3
• Molecular Weight: 502.55 g/mol
• Exact Mass: 502.21
• IUPAC Name: 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[4-(methoxymethyl)anilino]pyridine-3-carboxamide
• SMILES: COCc1ccc(Nc2cc(-c3ccc4cc(C#N)cnn34)ncc2C(=O)NC[C@@H](F)C(C)(C)O)cc1
• InChI: InChI=1S/C27H27FN6O3/c1-27(2,36)25(28)15-31-26(35)21-14-30-23(24-9-8-20-10-18(12-29)13-32-34(20)24)11-22(21)33-19-6-4-17(5-7-19)16-37-3/h4-11,13-14,25,36H,15-16H2,1-3H3,(H,30,33)(H,31,35)/t25-/m1/s1
• InChIKey: PCCAWRLMVBGBBZ-RUZDIDTESA-N
• XLogP: 4.00
• TPSA: 124.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.55
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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-(methoxymethyl)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-(methoxymethyl)anilino]pyridine-3-carboxamide (CID 138704091) is 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[4-(methoxymethyl)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-(methoxymethyl)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-(methoxymethyl)anilino]pyridine-3-carboxamide is COCc1ccc(Nc2cc(-c3ccc4cc(C#N)cnn34)ncc2C(=O)NC[C@@H](F)C(C)(C)O)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-(methoxymethyl)anilino]pyridine-3-carboxamide?

The InChIKey is PCCAWRLMVBGBBZ-RUZDIDTESA-N. The full InChI is InChI=1S/C27H27FN6O3/c1-27(2,36)25(28)15-31-26(35)21-14-30-23(24-9-8-20-10-18(12-29)13-32-34(20)24)11-22(21)33-19-6-4-17(5-7-19)16-37-3/h4-11,13-14,25,36H,15-16H2,1-3H3,(H,30,33)(H,31,35)/t25-/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-(methoxymethyl)anilino]pyridine-3-carboxamide?

6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[4-(methoxymethyl)anilino]pyridine-3-carboxamide has a molecular weight of 502.55 g/mol, XLogP of 4.00, 9 rotatable bonds, 3 hydrogen bond donors, and 8 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-(methoxymethyl)anilino]pyridine-3-carboxamide is sourced from PubChem (CID 138704091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).