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

C29H29FN6O3 — CID 138703758

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

6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[(3-phenoxycyclobutyl)amino]pyridine-3-carboxamide (PubChem CID 138703758) has the molecular formula C29H29FN6O3 and a molecular weight of 528.59 g/mol. Its IUPAC name is 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[(3-phenoxycyclobutyl)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-[(3-phenoxycyclobutyl)amino]pyridine-3-carboxamide
• PubChem CID: 138703758
• Molecular Formula: C29H29FN6O3
• Molecular Weight: 528.59 g/mol
• Exact Mass: 528.23
• IUPAC Name: 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[(3-phenoxycyclobutyl)amino]pyridine-3-carboxamide
• SMILES: CC(C)(O)[C@H](F)CNC(=O)c1cnc(-c2ccc3cc(C#N)cnn23)cc1NC1CC(Oc2ccccc2)C1
• InChI: InChI=1S/C29H29FN6O3/c1-29(2,38)27(30)17-33-28(37)23-16-32-25(26-9-8-20-10-18(14-31)15-34-36(20)26)13-24(23)35-19-11-22(12-19)39-21-6-4-3-5-7-21/h3-10,13,15-16,19,22,27,38H,11-12,17H2,1-2H3,(H,32,35)(H,33,37)/t19?,22?,27-/m1/s1
• InChIKey: UCICBVXTOVTUCS-XTMOMDIJSA-N
• XLogP: 4.13
• TPSA: 124.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.59
LogP ≤ 5	4.13
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-[(3-phenoxycyclobutyl)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-[(3-phenoxycyclobutyl)amino]pyridine-3-carboxamide (CID 138703758) is 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[(3-phenoxycyclobutyl)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-[(3-phenoxycyclobutyl)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-[(3-phenoxycyclobutyl)amino]pyridine-3-carboxamide is CC(C)(O)[C@H](F)CNC(=O)c1cnc(-c2ccc3cc(C#N)cnn23)cc1NC1CC(Oc2ccccc2)C1.

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

The InChIKey is UCICBVXTOVTUCS-XTMOMDIJSA-N. The full InChI is InChI=1S/C29H29FN6O3/c1-29(2,38)27(30)17-33-28(37)23-16-32-25(26-9-8-20-10-18(14-31)15-34-36(20)26)13-24(23)35-19-11-22(12-19)39-21-6-4-3-5-7-21/h3-10,13,15-16,19,22,27,38H,11-12,17H2,1-2H3,(H,32,35)(H,33,37)/t19?,22?,27-/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-[(3-phenoxycyclobutyl)amino]pyridine-3-carboxamide?

6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[(3-phenoxycyclobutyl)amino]pyridine-3-carboxamide has a molecular weight of 528.59 g/mol, XLogP of 4.13, 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-[(3-phenoxycyclobutyl)amino]pyridine-3-carboxamide is sourced from PubChem (CID 138703758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).