1,1,1,4,4,4-hexafluorobutane-2,3-dione;1-methyl-6-[4-[3-(2-morpholin-4-ylethylamino)propoxy]-3-(trifluoromethyl)phenyl]imidazo[4,5-c]pyridine-4-carbonitrile

C28H27F9N6O4 — CID 158201036

About 1,1,1,4,4,4-hexafluorobutane-2,3-dione;1-methyl-6-[4-[3-(2-morpholin-4-ylethylamino)propoxy]-3-(trifluoromethyl)phenyl]imidazo[4,5-c]pyridine-4-carbonitrile

1,1,1,4,4,4-hexafluorobutane-2,3-dione;1-methyl-6-[4-[3-(2-morpholin-4-ylethylamino)propoxy]-3-(trifluoromethyl)phenyl]imidazo[4,5-c]pyridine-4-carbonitrile (PubChem CID 158201036) has the molecular formula C28H27F9N6O4 and a molecular weight of 682.54 g/mol. Its IUPAC name is 1,1,1,4,4,4-hexafluorobutane-2,3-dione;1-methyl-6-[4-[3-(2-morpholin-4-ylethylamino)propoxy]-3-(trifluoromethyl)phenyl]imidazo[4,5-c]pyridine-4-carbonitrile.

Molecular Properties

• Compound Name: 1,1,1,4,4,4-hexafluorobutane-2,3-dione;1-methyl-6-[4-[3-(2-morpholin-4-ylethylamino)propoxy]-3-(trifluoromethyl)phenyl]imidazo[4,5-c]pyridine-4-carbonitrile
• PubChem CID: 158201036
• Molecular Formula: C28H27F9N6O4
• Molecular Weight: 682.54 g/mol
• Exact Mass: 682.20
• IUPAC Name: 1,1,1,4,4,4-hexafluorobutane-2,3-dione;1-methyl-6-[4-[3-(2-morpholin-4-ylethylamino)propoxy]-3-(trifluoromethyl)phenyl]imidazo[4,5-c]pyridine-4-carbonitrile
• SMILES: Cn1cnc2c(C#N)nc(-c3ccc(OCCCNCCN4CCOCC4)c(C(F)(F)F)c3)cc21.O=C(C(=O)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C24H27F3N6O2.C4F6O2/c1-32-16-30-23-20(15-28)31-19(14-21(23)32)17-3-4-22(18(13-17)24(25,26)27)35-10-2-5-29-6-7-33-8-11-34-12-9-33;5-3(6,7)1(11)2(12)4(8,9)10/h3-4,13-14,16,29H,2,5-12H2,1H3
• InChIKey: GAXYNMYGPUHNTL-UHFFFAOYSA-N
• XLogP: 4.47
• TPSA: 122.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	682.54
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1,1,1,4,4,4-hexafluorobutane-2,3-dione;1-methyl-6-[4-[3-(2-morpholin-4-ylethylamino)propoxy]-3-(trifluoromethyl)phenyl]imidazo[4,5-c]pyridine-4-carbonitrile?

The IUPAC name of 1,1,1,4,4,4-hexafluorobutane-2,3-dione;1-methyl-6-[4-[3-(2-morpholin-4-ylethylamino)propoxy]-3-(trifluoromethyl)phenyl]imidazo[4,5-c]pyridine-4-carbonitrile (CID 158201036) is 1,1,1,4,4,4-hexafluorobutane-2,3-dione;1-methyl-6-[4-[3-(2-morpholin-4-ylethylamino)propoxy]-3-(trifluoromethyl)phenyl]imidazo[4,5-c]pyridine-4-carbonitrile.

What is the SMILES notation for 1,1,1,4,4,4-hexafluorobutane-2,3-dione;1-methyl-6-[4-[3-(2-morpholin-4-ylethylamino)propoxy]-3-(trifluoromethyl)phenyl]imidazo[4,5-c]pyridine-4-carbonitrile?

The canonical SMILES for 1,1,1,4,4,4-hexafluorobutane-2,3-dione;1-methyl-6-[4-[3-(2-morpholin-4-ylethylamino)propoxy]-3-(trifluoromethyl)phenyl]imidazo[4,5-c]pyridine-4-carbonitrile is Cn1cnc2c(C#N)nc(-c3ccc(OCCCNCCN4CCOCC4)c(C(F)(F)F)c3)cc21.O=C(C(=O)C(F)(F)F)C(F)(F)F.

What is the InChIKey of 1,1,1,4,4,4-hexafluorobutane-2,3-dione;1-methyl-6-[4-[3-(2-morpholin-4-ylethylamino)propoxy]-3-(trifluoromethyl)phenyl]imidazo[4,5-c]pyridine-4-carbonitrile?

The InChIKey is GAXYNMYGPUHNTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F3N6O2.C4F6O2/c1-32-16-30-23-20(15-28)31-19(14-21(23)32)17-3-4-22(18(13-17)24(25,26)27)35-10-2-5-29-6-7-33-8-11-34-12-9-33;5-3(6,7)1(11)2(12)4(8,9)10/h3-4,13-14,16,29H,2,5-12H2,1H3;.

What are the key properties of 1,1,1,4,4,4-hexafluorobutane-2,3-dione;1-methyl-6-[4-[3-(2-morpholin-4-ylethylamino)propoxy]-3-(trifluoromethyl)phenyl]imidazo[4,5-c]pyridine-4-carbonitrile?

1,1,1,4,4,4-hexafluorobutane-2,3-dione;1-methyl-6-[4-[3-(2-morpholin-4-ylethylamino)propoxy]-3-(trifluoromethyl)phenyl]imidazo[4,5-c]pyridine-4-carbonitrile has a molecular weight of 682.54 g/mol, XLogP of 4.47, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1,1,4,4,4-hexafluorobutane-2,3-dione;1-methyl-6-[4-[3-(2-morpholin-4-ylethylamino)propoxy]-3-(trifluoromethyl)phenyl]imidazo[4,5-c]pyridine-4-carbonitrile is sourced from PubChem (CID 158201036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).