2-N-[4-(2-methoxyethoxy)cyclohexyl]-5-[2-methyl-3-(2,2,2-trifluoroethyl)imidazo[4,5-b]pyridin-5-yl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine

C24H29F3N8O2 — CID 171552080

About 2-N-[4-(2-methoxyethoxy)cyclohexyl]-5-[2-methyl-3-(2,2,2-trifluoroethyl)imidazo[4,5-b]pyridin-5-yl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine

2-N-[4-(2-methoxyethoxy)cyclohexyl]-5-[2-methyl-3-(2,2,2-trifluoroethyl)imidazo[4,5-b]pyridin-5-yl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine (PubChem CID 171552080) has the molecular formula C24H29F3N8O2 and a molecular weight of 518.54 g/mol. Its IUPAC name is 2-N-[4-(2-methoxyethoxy)cyclohexyl]-5-[2-methyl-3-(2,2,2-trifluoroethyl)imidazo[4,5-b]pyridin-5-yl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine.

Molecular Properties

• Compound Name: 2-N-[4-(2-methoxyethoxy)cyclohexyl]-5-[2-methyl-3-(2,2,2-trifluoroethyl)imidazo[4,5-b]pyridin-5-yl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine
• PubChem CID: 171552080
• Molecular Formula: C24H29F3N8O2
• Molecular Weight: 518.54 g/mol
• Exact Mass: 518.24
• IUPAC Name: 2-N-[4-(2-methoxyethoxy)cyclohexyl]-5-[2-methyl-3-(2,2,2-trifluoroethyl)imidazo[4,5-b]pyridin-5-yl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine
• SMILES: COCCOC1CCC(Nc2nc(N)c3c(-c4ccc5nc(C)n(CC(F)(F)F)c5n4)ccn3n2)CC1
• 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)32-23(33-35)30-15-3-5-16(6-4-15)37-12-11-36-2/h7-10,15-16H,3-6,11-13H2,1-2H3,(H3,28,30,32,33)
• InChIKey: LTBJALNCTXDTOI-UHFFFAOYSA-N
• XLogP: 3.98
• TPSA: 117.41 Ų
• H-Bond Donors: 2
• 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	3.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-N-[4-(2-methoxyethoxy)cyclohexyl]-5-[2-methyl-3-(2,2,2-trifluoroethyl)imidazo[4,5-b]pyridin-5-yl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine?

The IUPAC name of 2-N-[4-(2-methoxyethoxy)cyclohexyl]-5-[2-methyl-3-(2,2,2-trifluoroethyl)imidazo[4,5-b]pyridin-5-yl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine (CID 171552080) is 2-N-[4-(2-methoxyethoxy)cyclohexyl]-5-[2-methyl-3-(2,2,2-trifluoroethyl)imidazo[4,5-b]pyridin-5-yl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine.

What is the SMILES notation for 2-N-[4-(2-methoxyethoxy)cyclohexyl]-5-[2-methyl-3-(2,2,2-trifluoroethyl)imidazo[4,5-b]pyridin-5-yl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine?

The canonical SMILES for 2-N-[4-(2-methoxyethoxy)cyclohexyl]-5-[2-methyl-3-(2,2,2-trifluoroethyl)imidazo[4,5-b]pyridin-5-yl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine is COCCOC1CCC(Nc2nc(N)c3c(-c4ccc5nc(C)n(CC(F)(F)F)c5n4)ccn3n2)CC1.

What is the InChIKey of 2-N-[4-(2-methoxyethoxy)cyclohexyl]-5-[2-methyl-3-(2,2,2-trifluoroethyl)imidazo[4,5-b]pyridin-5-yl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine?

The InChIKey is LTBJALNCTXDTOI-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)32-23(33-35)30-15-3-5-16(6-4-15)37-12-11-36-2/h7-10,15-16H,3-6,11-13H2,1-2H3,(H3,28,30,32,33).

What are the key properties of 2-N-[4-(2-methoxyethoxy)cyclohexyl]-5-[2-methyl-3-(2,2,2-trifluoroethyl)imidazo[4,5-b]pyridin-5-yl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine?

2-N-[4-(2-methoxyethoxy)cyclohexyl]-5-[2-methyl-3-(2,2,2-trifluoroethyl)imidazo[4,5-b]pyridin-5-yl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine has a molecular weight of 518.54 g/mol, XLogP of 3.98, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-[4-(2-methoxyethoxy)cyclohexyl]-5-[2-methyl-3-(2,2,2-trifluoroethyl)imidazo[4,5-b]pyridin-5-yl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine is sourced from PubChem (CID 171552080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).