1-methyl-4-[[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]cyclohexan-1-ol

C22H24F3N7O — CID 169277820

IUPAC1-methyl-4-[[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]cyclohexan-1-ol
SMILESCc1nc2ccc(-c3ccn4nc(NC5CCC(C)(O)CC5)ncc34)nc2n1CC(F)(F)F
InChIInChI=1S/C22H24F3N7O/c1-13-27-17-4-3-16(29-19(17)31(13)12-22(23,24)25)15-7-10-32-18(15)11-26-20(30-32)28-14-5-8-21(2,33)9-6-14/h3-4,7,10-11,14,33H,5-6,8-9,12H2,1-2H3,(H,28,30)
InChIKeyVOCYUKYGGQNWIM-UHFFFAOYSA-N
MW459.48 g/mol
LogP4.12
Rot. Bonds4

About 1-methyl-4-[[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]cyclohexan-1-ol

1-methyl-4-[[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]cyclohexan-1-ol (PubChem CID 169277820) has the molecular formula C22H24F3N7O and a molecular weight of 459.48 g/mol. Its IUPAC name is 1-methyl-4-[[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]cyclohexan-1-ol.

Molecular Properties

Compound Name1-methyl-4-[[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]cyclohexan-1-ol
PubChem CID169277820
Molecular FormulaC22H24F3N7O
Molecular Weight459.48 g/mol
Exact Mass459.20
IUPAC Name1-methyl-4-[[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]cyclohexan-1-ol
SMILESCc1nc2ccc(-c3ccn4nc(NC5CCC(C)(O)CC5)ncc34)nc2n1CC(F)(F)F
InChIInChI=1S/C22H24F3N7O/c1-13-27-17-4-3-16(29-19(17)31(13)12-22(23,24)25)15-7-10-32-18(15)11-26-20(30-32)28-14-5-8-21(2,33)9-6-14/h3-4,7,10-11,14,33H,5-6,8-9,12H2,1-2H3,(H,28,30)
InChIKeyVOCYUKYGGQNWIM-UHFFFAOYSA-N
XLogP4.12
TPSA93.16 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.48
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-methyl-4-[[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]cyclohexan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[[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]cyclohexan-1-ol?
The IUPAC name of 1-methyl-4-[[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]cyclohexan-1-ol (CID 169277820) is 1-methyl-4-[[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]cyclohexan-1-ol.
What is the SMILES notation for 1-methyl-4-[[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]cyclohexan-1-ol?
The canonical SMILES for 1-methyl-4-[[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]cyclohexan-1-ol is Cc1nc2ccc(-c3ccn4nc(NC5CCC(C)(O)CC5)ncc34)nc2n1CC(F)(F)F.
What is the InChIKey of 1-methyl-4-[[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]cyclohexan-1-ol?
The InChIKey is VOCYUKYGGQNWIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F3N7O/c1-13-27-17-4-3-16(29-19(17)31(13)12-22(23,24)25)15-7-10-32-18(15)11-26-20(30-32)28-14-5-8-21(2,33)9-6-14/h3-4,7,10-11,14,33H,5-6,8-9,12H2,1-2H3,(H,28,30).
What are the key properties of 1-methyl-4-[[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]cyclohexan-1-ol?
1-methyl-4-[[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]cyclohexan-1-ol has a molecular weight of 459.48 g/mol, XLogP of 4.12, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[[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]cyclohexan-1-ol is sourced from PubChem (CID 169277820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).