(2S,4R)-1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-fluoropyrrolidine-2-carboxamide

C28H22F3N5O5 — CID 138626762

About (2S,4R)-1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-fluoropyrrolidine-2-carboxamide

(2S,4R)-1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-fluoropyrrolidine-2-carboxamide (PubChem CID 138626762) has the molecular formula C28H22F3N5O5 and a molecular weight of 565.51 g/mol. Its IUPAC name is (2S,4R)-1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-fluoropyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-fluoropyrrolidine-2-carboxamide
• PubChem CID: 138626762
• Molecular Formula: C28H22F3N5O5
• Molecular Weight: 565.51 g/mol
• Exact Mass: 565.16
• IUPAC Name: (2S,4R)-1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-fluoropyrrolidine-2-carboxamide
• SMILES: CC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2ccc3c(c2)OC(F)(F)O3)c2ccc(-c3ccnnc3)cc12
• InChI: InChI=1S/C28H22F3N5O5/c1-15(37)21-13-35(22-4-2-16(8-20(21)22)17-6-7-32-33-11-17)14-26(38)36-12-18(29)9-23(36)27(39)34-19-3-5-24-25(10-19)41-28(30,31)40-24/h2-8,10-11,13,18,23H,9,12,14H2,1H3,(H,34,39)/t18-,23+/m1/s1
• InChIKey: HWEDMXKQQSPEGC-JPYJTQIMSA-N
• XLogP: 4.20
• TPSA: 115.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.51
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-fluoropyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-fluoropyrrolidine-2-carboxamide (CID 138626762) is (2S,4R)-1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-fluoropyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-fluoropyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-fluoropyrrolidine-2-carboxamide is CC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2ccc3c(c2)OC(F)(F)O3)c2ccc(-c3ccnnc3)cc12.

What is the InChIKey of (2S,4R)-1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-fluoropyrrolidine-2-carboxamide?

The InChIKey is HWEDMXKQQSPEGC-JPYJTQIMSA-N. The full InChI is InChI=1S/C28H22F3N5O5/c1-15(37)21-13-35(22-4-2-16(8-20(21)22)17-6-7-32-33-11-17)14-26(38)36-12-18(29)9-23(36)27(39)34-19-3-5-24-25(10-19)41-28(30,31)40-24/h2-8,10-11,13,18,23H,9,12,14H2,1H3,(H,34,39)/t18-,23+/m1/s1.

What are the key properties of (2S,4R)-1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-fluoropyrrolidine-2-carboxamide?

(2S,4R)-1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-fluoropyrrolidine-2-carboxamide has a molecular weight of 565.51 g/mol, XLogP of 4.20, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[2-(3-acetyl-5-pyridazin-4-ylindol-1-yl)acetyl]-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-fluoropyrrolidine-2-carboxamide is sourced from PubChem (CID 138626762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).