2-[4-[[4-(methylamino)-5-[2-methyl-3-(2,2,2-trifluoroethyl)imidazo[4,5-b]pyridin-5-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]cyclohexyl]oxyethanol

C24H29F3N8O2 — CID 178000953

About 2-[4-[[4-(methylamino)-5-[2-methyl-3-(2,2,2-trifluoroethyl)imidazo[4,5-b]pyridin-5-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]cyclohexyl]oxyethanol

2-[4-[[4-(methylamino)-5-[2-methyl-3-(2,2,2-trifluoroethyl)imidazo[4,5-b]pyridin-5-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]cyclohexyl]oxyethanol (PubChem CID 178000953) has the molecular formula C24H29F3N8O2 and a molecular weight of 518.54 g/mol. Its IUPAC name is 2-[4-[[4-(methylamino)-5-[2-methyl-3-(2,2,2-trifluoroethyl)imidazo[4,5-b]pyridin-5-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]cyclohexyl]oxyethanol.

Molecular Properties

• Compound Name: 2-[4-[[4-(methylamino)-5-[2-methyl-3-(2,2,2-trifluoroethyl)imidazo[4,5-b]pyridin-5-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]cyclohexyl]oxyethanol
• PubChem CID: 178000953
• Molecular Formula: C24H29F3N8O2
• Molecular Weight: 518.54 g/mol
• Exact Mass: 518.24
• IUPAC Name: 2-[4-[[4-(methylamino)-5-[2-methyl-3-(2,2,2-trifluoroethyl)imidazo[4,5-b]pyridin-5-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]cyclohexyl]oxyethanol
• SMILES: CNc1nc(NC2CCC(OCCO)CC2)nn2ccc(-c3ccc4nc(C)n(CC(F)(F)F)c4n3)c12
• InChI: InChI=1S/C24H29F3N8O2/c1-14-29-19-8-7-18(31-22(19)34(14)13-24(25,26)27)17-9-10-35-20(17)21(28-2)32-23(33-35)30-15-3-5-16(6-4-15)37-12-11-36/h7-10,15-16,36H,3-6,11-13H2,1-2H3,(H2,28,30,32,33)
• InChIKey: ZZWNLXNUMLMSNT-UHFFFAOYSA-N
• XLogP: 3.79
• TPSA: 114.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.54
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-(methylamino)-5-[2-methyl-3-(2,2,2-trifluoroethyl)imidazo[4,5-b]pyridin-5-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]cyclohexyl]oxyethanol?

The IUPAC name of 2-[4-[[4-(methylamino)-5-[2-methyl-3-(2,2,2-trifluoroethyl)imidazo[4,5-b]pyridin-5-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]cyclohexyl]oxyethanol (CID 178000953) is 2-[4-[[4-(methylamino)-5-[2-methyl-3-(2,2,2-trifluoroethyl)imidazo[4,5-b]pyridin-5-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]cyclohexyl]oxyethanol.

What is the SMILES notation for 2-[4-[[4-(methylamino)-5-[2-methyl-3-(2,2,2-trifluoroethyl)imidazo[4,5-b]pyridin-5-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]cyclohexyl]oxyethanol?

The canonical SMILES for 2-[4-[[4-(methylamino)-5-[2-methyl-3-(2,2,2-trifluoroethyl)imidazo[4,5-b]pyridin-5-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]cyclohexyl]oxyethanol is CNc1nc(NC2CCC(OCCO)CC2)nn2ccc(-c3ccc4nc(C)n(CC(F)(F)F)c4n3)c12.

What is the InChIKey of 2-[4-[[4-(methylamino)-5-[2-methyl-3-(2,2,2-trifluoroethyl)imidazo[4,5-b]pyridin-5-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]cyclohexyl]oxyethanol?

The InChIKey is ZZWNLXNUMLMSNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29F3N8O2/c1-14-29-19-8-7-18(31-22(19)34(14)13-24(25,26)27)17-9-10-35-20(17)21(28-2)32-23(33-35)30-15-3-5-16(6-4-15)37-12-11-36/h7-10,15-16,36H,3-6,11-13H2,1-2H3,(H2,28,30,32,33).

What are the key properties of 2-[4-[[4-(methylamino)-5-[2-methyl-3-(2,2,2-trifluoroethyl)imidazo[4,5-b]pyridin-5-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]cyclohexyl]oxyethanol?

2-[4-[[4-(methylamino)-5-[2-methyl-3-(2,2,2-trifluoroethyl)imidazo[4,5-b]pyridin-5-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]cyclohexyl]oxyethanol has a molecular weight of 518.54 g/mol, XLogP of 3.79, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[4-(methylamino)-5-[2-methyl-3-(2,2,2-trifluoroethyl)imidazo[4,5-b]pyridin-5-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]cyclohexyl]oxyethanol is sourced from PubChem (CID 178000953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).