6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[5-(methoxymethyl)-3-pyridinyl]amino]pyridine-3-carboxamide

C26H26FN7O3 — CID 138704535

About 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[5-(methoxymethyl)-3-pyridinyl]amino]pyridine-3-carboxamide

6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[5-(methoxymethyl)-3-pyridinyl]amino]pyridine-3-carboxamide (PubChem CID 138704535) has the molecular formula C26H26FN7O3 and a molecular weight of 503.54 g/mol. Its IUPAC name is 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[5-(methoxymethyl)-3-pyridinyl]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-[[5-(methoxymethyl)-3-pyridinyl]amino]pyridine-3-carboxamide
• PubChem CID: 138704535
• Molecular Formula: C26H26FN7O3
• Molecular Weight: 503.54 g/mol
• Exact Mass: 503.21
• IUPAC Name: 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[5-(methoxymethyl)-3-pyridinyl]amino]pyridine-3-carboxamide
• SMILES: COCc1cncc(Nc2cc(-c3ccc4cc(C#N)cnn34)ncc2C(=O)NC[C@@H](F)C(C)(C)O)c1
• InChI: InChI=1S/C26H26FN7O3/c1-26(2,36)24(27)14-31-25(35)20-13-30-22(23-5-4-19-7-16(9-28)11-32-34(19)23)8-21(20)33-18-6-17(15-37-3)10-29-12-18/h4-8,10-13,24,36H,14-15H2,1-3H3,(H,30,33)(H,31,35)/t24-/m1/s1
• InChIKey: IQKPYPJNZWQLEX-XMMPIXPASA-N
• XLogP: 3.39
• TPSA: 137.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.54
LogP ≤ 5	3.39
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-[[5-(methoxymethyl)-3-pyridinyl]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-[[5-(methoxymethyl)-3-pyridinyl]amino]pyridine-3-carboxamide (CID 138704535) is 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[5-(methoxymethyl)-3-pyridinyl]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-[[5-(methoxymethyl)-3-pyridinyl]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-[[5-(methoxymethyl)-3-pyridinyl]amino]pyridine-3-carboxamide is COCc1cncc(Nc2cc(-c3ccc4cc(C#N)cnn34)ncc2C(=O)NC[C@@H](F)C(C)(C)O)c1.

What is the InChIKey of 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[5-(methoxymethyl)-3-pyridinyl]amino]pyridine-3-carboxamide?

The InChIKey is IQKPYPJNZWQLEX-XMMPIXPASA-N. The full InChI is InChI=1S/C26H26FN7O3/c1-26(2,36)24(27)14-31-25(35)20-13-30-22(23-5-4-19-7-16(9-28)11-32-34(19)23)8-21(20)33-18-6-17(15-37-3)10-29-12-18/h4-8,10-13,24,36H,14-15H2,1-3H3,(H,30,33)(H,31,35)/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-[[5-(methoxymethyl)-3-pyridinyl]amino]pyridine-3-carboxamide?

6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[5-(methoxymethyl)-3-pyridinyl]amino]pyridine-3-carboxamide has a molecular weight of 503.54 g/mol, XLogP of 3.39, 9 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-[[5-(methoxymethyl)-3-pyridinyl]amino]pyridine-3-carboxamide is sourced from PubChem (CID 138704535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).