6-[4-[3-[methyl-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]amino]propanoyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]pyridine-3-carbonitrile

C24H26F3N7O2 — CID 171493522

About 6-[4-[3-[methyl-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]amino]propanoyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]pyridine-3-carbonitrile

6-[4-[3-[methyl-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]amino]propanoyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]pyridine-3-carbonitrile (PubChem CID 171493522) has the molecular formula C24H26F3N7O2 and a molecular weight of 501.51 g/mol. Its IUPAC name is 6-[4-[3-[methyl-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]amino]propanoyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 6-[4-[3-[methyl-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]amino]propanoyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]pyridine-3-carbonitrile
• PubChem CID: 171493522
• Molecular Formula: C24H26F3N7O2
• Molecular Weight: 501.51 g/mol
• Exact Mass: 501.21
• IUPAC Name: 6-[4-[3-[methyl-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]amino]propanoyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]pyridine-3-carbonitrile
• SMILES: CN(CCC(=O)N1CCC2C1CCN2c1ccc(C#N)cn1)C1CCc2c1n[nH]c(=O)c2C(F)(F)F
• InChI: InChI=1S/C24H26F3N7O2/c1-32(18-4-3-15-21(24(25,26)27)23(36)31-30-22(15)18)9-8-20(35)34-11-7-16-17(34)6-10-33(16)19-5-2-14(12-28)13-29-19/h2,5,13,16-18H,3-4,6-11H2,1H3,(H,31,36)
• InChIKey: RRSAOMMUYQZFSZ-UHFFFAOYSA-N
• XLogP: 2.24
• TPSA: 109.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.51
LogP ≤ 5	2.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-[4-[3-[methyl-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]amino]propanoyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]pyridine-3-carbonitrile?

The IUPAC name of 6-[4-[3-[methyl-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]amino]propanoyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]pyridine-3-carbonitrile (CID 171493522) is 6-[4-[3-[methyl-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]amino]propanoyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]pyridine-3-carbonitrile.

What is the SMILES notation for 6-[4-[3-[methyl-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]amino]propanoyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]pyridine-3-carbonitrile?

The canonical SMILES for 6-[4-[3-[methyl-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]amino]propanoyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]pyridine-3-carbonitrile is CN(CCC(=O)N1CCC2C1CCN2c1ccc(C#N)cn1)C1CCc2c1n[nH]c(=O)c2C(F)(F)F.

What is the InChIKey of 6-[4-[3-[methyl-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]amino]propanoyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]pyridine-3-carbonitrile?

The InChIKey is RRSAOMMUYQZFSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F3N7O2/c1-32(18-4-3-15-21(24(25,26)27)23(36)31-30-22(15)18)9-8-20(35)34-11-7-16-17(34)6-10-33(16)19-5-2-14(12-28)13-29-19/h2,5,13,16-18H,3-4,6-11H2,1H3,(H,31,36).

What are the key properties of 6-[4-[3-[methyl-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]amino]propanoyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]pyridine-3-carbonitrile?

6-[4-[3-[methyl-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]amino]propanoyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]pyridine-3-carbonitrile has a molecular weight of 501.51 g/mol, XLogP of 2.24, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[3-[methyl-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]amino]propanoyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 171493522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).