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

C25H27FN8O3 — CID 138703662

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

6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]pyridine-3-carboxamide (PubChem CID 138703662) has the molecular formula C25H27FN8O3 and a molecular weight of 506.54 g/mol. Its IUPAC name is 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]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-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]pyridine-3-carboxamide
• PubChem CID: 138703662
• Molecular Formula: C25H27FN8O3
• Molecular Weight: 506.54 g/mol
• Exact Mass: 506.22
• IUPAC Name: 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]pyridine-3-carboxamide
• SMILES: COCCn1cc(Nc2cc(-c3ccc4cc(C#N)cnn34)ncc2C(=O)NC[C@@H](F)C(C)(C)O)cn1
• InChI: InChI=1S/C25H27FN8O3/c1-25(2,36)23(26)14-29-24(35)19-13-28-21(22-5-4-18-8-16(10-27)11-31-34(18)22)9-20(19)32-17-12-30-33(15-17)6-7-37-3/h4-5,8-9,11-13,15,23,36H,6-7,14H2,1-3H3,(H,28,32)(H,29,35)/t23-/m1/s1
• InChIKey: MDVFJCBWDRCHJD-HSZRJFAPSA-N
• XLogP: 2.69
• TPSA: 142.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.54
LogP ≤ 5	2.69
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-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]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-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]pyridine-3-carboxamide (CID 138703662) is 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]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-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]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-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]pyridine-3-carboxamide is COCCn1cc(Nc2cc(-c3ccc4cc(C#N)cnn34)ncc2C(=O)NC[C@@H](F)C(C)(C)O)cn1.

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

The InChIKey is MDVFJCBWDRCHJD-HSZRJFAPSA-N. The full InChI is InChI=1S/C25H27FN8O3/c1-25(2,36)23(26)14-29-24(35)19-13-28-21(22-5-4-18-8-16(10-27)11-31-34(18)22)9-20(19)32-17-12-30-33(15-17)6-7-37-3/h4-5,8-9,11-13,15,23,36H,6-7,14H2,1-3H3,(H,28,32)(H,29,35)/t23-/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-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]pyridine-3-carboxamide?

6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]pyridine-3-carboxamide has a molecular weight of 506.54 g/mol, XLogP of 2.69, 10 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-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]pyridine-3-carboxamide is sourced from PubChem (CID 138703662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).