ethane;1-methylcyclohexan-1-ol;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

C24H33F3N8O — CID 171552180

About ethane;1-methylcyclohexan-1-ol;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

ethane;1-methylcyclohexan-1-ol;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 171552180) has the molecular formula C24H33F3N8O and a molecular weight of 506.58 g/mol. Its IUPAC name is ethane;1-methylcyclohexan-1-ol;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: ethane;1-methylcyclohexan-1-ol;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: 171552180
• Molecular Formula: C24H33F3N8O
• Molecular Weight: 506.58 g/mol
• Exact Mass: 506.27
• IUPAC Name: ethane;1-methylcyclohexan-1-ol;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: CC.CC1(O)CCCCC1.Cc1nc2ccc(-c3ccn4nc(N)nc(N)c34)nc2n1CC(F)(F)F
• InChI: InChI=1S/C15H13F3N8.C7H14O.C2H6/c1-7-21-10-3-2-9(22-13(10)25(7)6-15(16,17)18)8-4-5-26-11(8)12(19)23-14(20)24-26;1-7(8)5-3-2-4-6-7;1-2/h2-5H,6H2,1H3,(H4,19,20,23,24);8H,2-6H2,1H3;1-2H3
• InChIKey: RMYLCMLDJHMOGA-UHFFFAOYSA-N
• XLogP: 4.90
• TPSA: 133.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 2
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.58
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of ethane;1-methylcyclohexan-1-ol;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 ethane;1-methylcyclohexan-1-ol;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 171552180) is ethane;1-methylcyclohexan-1-ol;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 ethane;1-methylcyclohexan-1-ol;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 ethane;1-methylcyclohexan-1-ol;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 CC.CC1(O)CCCCC1.Cc1nc2ccc(-c3ccn4nc(N)nc(N)c34)nc2n1CC(F)(F)F.

What is the InChIKey of ethane;1-methylcyclohexan-1-ol;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 RMYLCMLDJHMOGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F3N8.C7H14O.C2H6/c1-7-21-10-3-2-9(22-13(10)25(7)6-15(16,17)18)8-4-5-26-11(8)12(19)23-14(20)24-26;1-7(8)5-3-2-4-6-7;1-2/h2-5H,6H2,1H3,(H4,19,20,23,24);8H,2-6H2,1H3;1-2H3.

What are the key properties of ethane;1-methylcyclohexan-1-ol;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?

ethane;1-methylcyclohexan-1-ol;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 506.58 g/mol, XLogP of 4.90, 2 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;1-methylcyclohexan-1-ol;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 171552180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).