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

C28H34FN7O3 — CID 138704276

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

6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[3-(morpholin-4-ylmethyl)cyclobutyl]amino]pyridine-3-carboxamide (PubChem CID 138704276) has the molecular formula C28H34FN7O3 and a molecular weight of 535.62 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-(morpholin-4-ylmethyl)cyclobutyl]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-(morpholin-4-ylmethyl)cyclobutyl]amino]pyridine-3-carboxamide
• PubChem CID: 138704276
• Molecular Formula: C28H34FN7O3
• Molecular Weight: 535.62 g/mol
• Exact Mass: 535.27
• IUPAC Name: 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[3-(morpholin-4-ylmethyl)cyclobutyl]amino]pyridine-3-carboxamide
• SMILES: CC(C)(O)[C@H](F)CNC(=O)c1cnc(-c2ccc3cc(C#N)cnn23)cc1NC1CC(CN2CCOCC2)C1
• InChI: InChI=1S/C28H34FN7O3/c1-28(2,38)26(29)16-32-27(37)22-15-31-24(25-4-3-21-11-19(13-30)14-33-36(21)25)12-23(22)34-20-9-18(10-20)17-35-5-7-39-8-6-35/h3-4,11-12,14-15,18,20,26,38H,5-10,16-17H2,1-2H3,(H,31,34)(H,32,37)/t18?,20?,26-/m1/s1
• InChIKey: AVNHYFAGRRDBJH-CYBGMGPVSA-N
• XLogP: 2.63
• TPSA: 127.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.62
LogP ≤ 5	2.63
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-[[3-(morpholin-4-ylmethyl)cyclobutyl]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-(morpholin-4-ylmethyl)cyclobutyl]amino]pyridine-3-carboxamide (CID 138704276) is 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[3-(morpholin-4-ylmethyl)cyclobutyl]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-(morpholin-4-ylmethyl)cyclobutyl]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-(morpholin-4-ylmethyl)cyclobutyl]amino]pyridine-3-carboxamide is CC(C)(O)[C@H](F)CNC(=O)c1cnc(-c2ccc3cc(C#N)cnn23)cc1NC1CC(CN2CCOCC2)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-(morpholin-4-ylmethyl)cyclobutyl]amino]pyridine-3-carboxamide?

The InChIKey is AVNHYFAGRRDBJH-CYBGMGPVSA-N. The full InChI is InChI=1S/C28H34FN7O3/c1-28(2,38)26(29)16-32-27(37)22-15-31-24(25-4-3-21-11-19(13-30)14-33-36(21)25)12-23(22)34-20-9-18(10-20)17-35-5-7-39-8-6-35/h3-4,11-12,14-15,18,20,26,38H,5-10,16-17H2,1-2H3,(H,31,34)(H,32,37)/t18?,20?,26-/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-(morpholin-4-ylmethyl)cyclobutyl]amino]pyridine-3-carboxamide?

6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[3-(morpholin-4-ylmethyl)cyclobutyl]amino]pyridine-3-carboxamide has a molecular weight of 535.62 g/mol, XLogP of 2.63, 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-[[3-(morpholin-4-ylmethyl)cyclobutyl]amino]pyridine-3-carboxamide is sourced from PubChem (CID 138704276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).