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

C29H28FN7O3 — CID 138703546

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

4-[(2-acetyl-1,3-dihydroisoindol-5-yl)amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide (PubChem CID 138703546) has the molecular formula C29H28FN7O3 and a molecular weight of 541.59 g/mol. Its IUPAC name is 4-[(2-acetyl-1,3-dihydroisoindol-5-yl)amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 4-[(2-acetyl-1,3-dihydroisoindol-5-yl)amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide
• PubChem CID: 138703546
• Molecular Formula: C29H28FN7O3
• Molecular Weight: 541.59 g/mol
• Exact Mass: 541.22
• IUPAC Name: 4-[(2-acetyl-1,3-dihydroisoindol-5-yl)amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide
• SMILES: CC(=O)N1Cc2ccc(Nc3cc(-c4ccc5cc(C#N)cnn45)ncc3C(=O)NC[C@@H](F)C(C)(C)O)cc2C1
• InChI: InChI=1S/C29H28FN7O3/c1-17(38)36-15-19-4-5-21(9-20(19)16-36)35-24-10-25(26-7-6-22-8-18(11-31)12-34-37(22)26)32-13-23(24)28(39)33-14-27(30)29(2,3)40/h4-10,12-13,27,40H,14-16H2,1-3H3,(H,32,35)(H,33,39)/t27-/m1/s1
• InChIKey: QOLVNMOHDPNASL-HHHXNRCGSA-N
• XLogP: 3.71
• TPSA: 135.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.59
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 4-[(2-acetyl-1,3-dihydroisoindol-5-yl)amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide (CID 138703546) is 4-[(2-acetyl-1,3-dihydroisoindol-5-yl)amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide.

What is the SMILES notation for 4-[(2-acetyl-1,3-dihydroisoindol-5-yl)amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide?

The canonical SMILES for 4-[(2-acetyl-1,3-dihydroisoindol-5-yl)amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide is CC(=O)N1Cc2ccc(Nc3cc(-c4ccc5cc(C#N)cnn45)ncc3C(=O)NC[C@@H](F)C(C)(C)O)cc2C1.

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

The InChIKey is QOLVNMOHDPNASL-HHHXNRCGSA-N. The full InChI is InChI=1S/C29H28FN7O3/c1-17(38)36-15-19-4-5-21(9-20(19)16-36)35-24-10-25(26-7-6-22-8-18(11-31)12-34-37(22)26)32-13-23(24)28(39)33-14-27(30)29(2,3)40/h4-10,12-13,27,40H,14-16H2,1-3H3,(H,32,35)(H,33,39)/t27-/m1/s1.

What are the key properties of 4-[(2-acetyl-1,3-dihydroisoindol-5-yl)amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide?

4-[(2-acetyl-1,3-dihydroisoindol-5-yl)amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide has a molecular weight of 541.59 g/mol, XLogP of 3.71, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2-acetyl-1,3-dihydroisoindol-5-yl)amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide is sourced from PubChem (CID 138703546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).