4-[4-amino-5-[7-(trifluoromethyl)-6,7-dihydro-1-benzothiophen-2-yl]imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylic acid

C21H20F3N5O2S — CID 71036111

IUPAC4-[4-amino-5-[7-(trifluoromethyl)-6,7-dihydro-1-benzothiophen-2-yl]imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylic acid
SMILESNc1ncnn2c(C3CCC(C(=O)O)CC3)nc(-c3cc4c(s3)C(C(F)(F)F)CC=C4)c12
InChIInChI=1S/C21H20F3N5O2S/c22-21(23,24)13-3-1-2-12-8-14(32-17(12)13)15-16-18(25)26-9-27-29(16)19(28-15)10-4-6-11(7-5-10)20(30)31/h1-2,8-11,13H,3-7H2,(H,30,31)(H2,25,26,27)
InChIKeyGVXCFHBVXSTCLL-UHFFFAOYSA-N
MW463.49 g/mol
LogP4.86
Rot. Bonds3

About 4-[4-amino-5-[7-(trifluoromethyl)-6,7-dihydro-1-benzothiophen-2-yl]imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylic acid

4-[4-amino-5-[7-(trifluoromethyl)-6,7-dihydro-1-benzothiophen-2-yl]imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylic acid (PubChem CID 71036111) has the molecular formula C21H20F3N5O2S and a molecular weight of 463.49 g/mol. Its IUPAC name is 4-[4-amino-5-[7-(trifluoromethyl)-6,7-dihydro-1-benzothiophen-2-yl]imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[4-amino-5-[7-(trifluoromethyl)-6,7-dihydro-1-benzothiophen-2-yl]imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylic acid
PubChem CID71036111
Molecular FormulaC21H20F3N5O2S
Molecular Weight463.49 g/mol
Exact Mass463.13
IUPAC Name4-[4-amino-5-[7-(trifluoromethyl)-6,7-dihydro-1-benzothiophen-2-yl]imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylic acid
SMILESNc1ncnn2c(C3CCC(C(=O)O)CC3)nc(-c3cc4c(s3)C(C(F)(F)F)CC=C4)c12
InChIInChI=1S/C21H20F3N5O2S/c22-21(23,24)13-3-1-2-12-8-14(32-17(12)13)15-16-18(25)26-9-27-29(16)19(28-15)10-4-6-11(7-5-10)20(30)31/h1-2,8-11,13H,3-7H2,(H,30,31)(H2,25,26,27)
InChIKeyGVXCFHBVXSTCLL-UHFFFAOYSA-N
XLogP4.86
TPSA106.40 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.49
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[4-amino-5-[7-(trifluoromethyl)-6,7-dihydro-1-benzothiophen-2-yl]imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[4-amino-5-[7-(trifluoromethyl)-6,7-dihydro-1-benzothiophen-2-yl]imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylic acid (CID 71036111) is 4-[4-amino-5-[7-(trifluoromethyl)-6,7-dihydro-1-benzothiophen-2-yl]imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[4-amino-5-[7-(trifluoromethyl)-6,7-dihydro-1-benzothiophen-2-yl]imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[4-amino-5-[7-(trifluoromethyl)-6,7-dihydro-1-benzothiophen-2-yl]imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylic acid is Nc1ncnn2c(C3CCC(C(=O)O)CC3)nc(-c3cc4c(s3)C(C(F)(F)F)CC=C4)c12.
What is the InChIKey of 4-[4-amino-5-[7-(trifluoromethyl)-6,7-dihydro-1-benzothiophen-2-yl]imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylic acid?
The InChIKey is GVXCFHBVXSTCLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N5O2S/c22-21(23,24)13-3-1-2-12-8-14(32-17(12)13)15-16-18(25)26-9-27-29(16)19(28-15)10-4-6-11(7-5-10)20(30)31/h1-2,8-11,13H,3-7H2,(H,30,31)(H2,25,26,27).
What are the key properties of 4-[4-amino-5-[7-(trifluoromethyl)-6,7-dihydro-1-benzothiophen-2-yl]imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylic acid?
4-[4-amino-5-[7-(trifluoromethyl)-6,7-dihydro-1-benzothiophen-2-yl]imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylic acid has a molecular weight of 463.49 g/mol, XLogP of 4.86, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-amino-5-[7-(trifluoromethyl)-6,7-dihydro-1-benzothiophen-2-yl]imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 71036111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).