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

C22H20F3N5O2S — CID 45376272

IUPACmethyl 4-[4-amino-5-[7-(trifluoromethyl)-1-benzothiophen-2-yl]imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(c2nc(-c3cc4cccc(C(F)(F)F)c4s3)c3c(N)ncnn23)CC1
InChIInChI=1S/C22H20F3N5O2S/c1-32-21(31)12-7-5-11(6-8-12)20-29-16(17-19(26)27-10-28-30(17)20)15-9-13-3-2-4-14(18(13)33-15)22(23,24)25/h2-4,9-12H,5-8H2,1H3,(H2,26,27,28)
InChIKeyCLSOLFRGVVLSSB-UHFFFAOYSA-N
MW475.50 g/mol
LogP5.05
Rot. Bonds3

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

methyl 4-[4-amino-5-[7-(trifluoromethyl)-1-benzothiophen-2-yl]imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylate (PubChem CID 45376272) has the molecular formula C22H20F3N5O2S and a molecular weight of 475.50 g/mol. Its IUPAC name is methyl 4-[4-amino-5-[7-(trifluoromethyl)-1-benzothiophen-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)-1-benzothiophen-2-yl]imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylate
PubChem CID45376272
Molecular FormulaC22H20F3N5O2S
Molecular Weight475.50 g/mol
Exact Mass475.13
IUPAC Namemethyl 4-[4-amino-5-[7-(trifluoromethyl)-1-benzothiophen-2-yl]imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(c2nc(-c3cc4cccc(C(F)(F)F)c4s3)c3c(N)ncnn23)CC1
InChIInChI=1S/C22H20F3N5O2S/c1-32-21(31)12-7-5-11(6-8-12)20-29-16(17-19(26)27-10-28-30(17)20)15-9-13-3-2-4-14(18(13)33-15)22(23,24)25/h2-4,9-12H,5-8H2,1H3,(H2,26,27,28)
InChIKeyCLSOLFRGVVLSSB-UHFFFAOYSA-N
XLogP5.05
TPSA95.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.50
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-amino-5-[7-(trifluoromethyl)-1-benzothiophen-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)-1-benzothiophen-2-yl]imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylate (CID 45376272) is methyl 4-[4-amino-5-[7-(trifluoromethyl)-1-benzothiophen-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)-1-benzothiophen-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)-1-benzothiophen-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)c4s3)c3c(N)ncnn23)CC1.
What is the InChIKey of methyl 4-[4-amino-5-[7-(trifluoromethyl)-1-benzothiophen-2-yl]imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylate?
The InChIKey is CLSOLFRGVVLSSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N5O2S/c1-32-21(31)12-7-5-11(6-8-12)20-29-16(17-19(26)27-10-28-30(17)20)15-9-13-3-2-4-14(18(13)33-15)22(23,24)25/h2-4,9-12H,5-8H2,1H3,(H2,26,27,28).
What are the key properties of methyl 4-[4-amino-5-[7-(trifluoromethyl)-1-benzothiophen-2-yl]imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylate?
methyl 4-[4-amino-5-[7-(trifluoromethyl)-1-benzothiophen-2-yl]imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylate has a molecular weight of 475.50 g/mol, XLogP of 5.05, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-amino-5-[7-(trifluoromethyl)-1-benzothiophen-2-yl]imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylate is sourced from PubChem (CID 45376272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).