methyl 4-[4-amino-5-[7-(trifluoromethyl)-1H-indol-2-yl]imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylate

C22H21F3N6O2 — CID 135887161

IUPACmethyl 4-[4-amino-5-[7-(trifluoromethyl)-1H-indol-2-yl]imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(c2nc(-c3cc4cccc(C(F)(F)F)c4[nH]3)c3c(N)ncnn23)CC1
InChIInChI=1S/C22H21F3N6O2/c1-33-21(32)12-7-5-11(6-8-12)20-30-17(18-19(26)27-10-28-31(18)20)15-9-13-3-2-4-14(16(13)29-15)22(23,24)25/h2-4,9-12,29H,5-8H2,1H3,(H2,26,27,28)
InChIKeyKNGZBTIJVGZTJK-UHFFFAOYSA-N
MW458.44 g/mol
LogP4.32
Rot. Bonds3

About methyl 4-[4-amino-5-[7-(trifluoromethyl)-1H-indol-2-yl]imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylate

methyl 4-[4-amino-5-[7-(trifluoromethyl)-1H-indol-2-yl]imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylate (PubChem CID 135887161) has the molecular formula C22H21F3N6O2 and a molecular weight of 458.44 g/mol. Its IUPAC name is methyl 4-[4-amino-5-[7-(trifluoromethyl)-1H-indol-2-yl]imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[4-amino-5-[7-(trifluoromethyl)-1H-indol-2-yl]imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylate
PubChem CID135887161
Molecular FormulaC22H21F3N6O2
Molecular Weight458.44 g/mol
Exact Mass458.17
IUPAC Namemethyl 4-[4-amino-5-[7-(trifluoromethyl)-1H-indol-2-yl]imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(c2nc(-c3cc4cccc(C(F)(F)F)c4[nH]3)c3c(N)ncnn23)CC1
InChIInChI=1S/C22H21F3N6O2/c1-33-21(32)12-7-5-11(6-8-12)20-30-17(18-19(26)27-10-28-31(18)20)15-9-13-3-2-4-14(16(13)29-15)22(23,24)25/h2-4,9-12,29H,5-8H2,1H3,(H2,26,27,28)
InChIKeyKNGZBTIJVGZTJK-UHFFFAOYSA-N
XLogP4.32
TPSA111.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.44
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-amino-5-[7-(trifluoromethyl)-1H-indol-2-yl]imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylate?
The IUPAC name of methyl 4-[4-amino-5-[7-(trifluoromethyl)-1H-indol-2-yl]imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylate (CID 135887161) is methyl 4-[4-amino-5-[7-(trifluoromethyl)-1H-indol-2-yl]imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 4-[4-amino-5-[7-(trifluoromethyl)-1H-indol-2-yl]imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 4-[4-amino-5-[7-(trifluoromethyl)-1H-indol-2-yl]imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylate is COC(=O)C1CCC(c2nc(-c3cc4cccc(C(F)(F)F)c4[nH]3)c3c(N)ncnn23)CC1.
What is the InChIKey of methyl 4-[4-amino-5-[7-(trifluoromethyl)-1H-indol-2-yl]imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylate?
The InChIKey is KNGZBTIJVGZTJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N6O2/c1-33-21(32)12-7-5-11(6-8-12)20-30-17(18-19(26)27-10-28-31(18)20)15-9-13-3-2-4-14(16(13)29-15)22(23,24)25/h2-4,9-12,29H,5-8H2,1H3,(H2,26,27,28).
What are the key properties of methyl 4-[4-amino-5-[7-(trifluoromethyl)-1H-indol-2-yl]imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylate?
methyl 4-[4-amino-5-[7-(trifluoromethyl)-1H-indol-2-yl]imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylate has a molecular weight of 458.44 g/mol, XLogP of 4.32, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-amino-5-[7-(trifluoromethyl)-1H-indol-2-yl]imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylate is sourced from PubChem (CID 135887161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).