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

C27H25FN6O2 — CID 135887246

IUPACmethyl 4-[4-amino-5-[7-(2-fluorophenyl)-1H-indol-2-yl]imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(c2nc(-c3cc4cccc(-c5ccccc5F)c4[nH]3)c3c(N)ncnn23)CC1
InChIInChI=1S/C27H25FN6O2/c1-36-27(35)16-11-9-15(10-12-16)26-33-23(24-25(29)30-14-31-34(24)26)21-13-17-5-4-7-19(22(17)32-21)18-6-2-3-8-20(18)28/h2-8,13-16,32H,9-12H2,1H3,(H2,29,30,31)
InChIKeyGEOZHRGFFSXTSM-UHFFFAOYSA-N
MW484.54 g/mol
LogP5.11
Rot. Bonds4

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

methyl 4-[4-amino-5-[7-(2-fluorophenyl)-1H-indol-2-yl]imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylate (PubChem CID 135887246) has the molecular formula C27H25FN6O2 and a molecular weight of 484.54 g/mol. Its IUPAC name is methyl 4-[4-amino-5-[7-(2-fluorophenyl)-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-(2-fluorophenyl)-1H-indol-2-yl]imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylate
PubChem CID135887246
Molecular FormulaC27H25FN6O2
Molecular Weight484.54 g/mol
Exact Mass484.20
IUPAC Namemethyl 4-[4-amino-5-[7-(2-fluorophenyl)-1H-indol-2-yl]imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(c2nc(-c3cc4cccc(-c5ccccc5F)c4[nH]3)c3c(N)ncnn23)CC1
InChIInChI=1S/C27H25FN6O2/c1-36-27(35)16-11-9-15(10-12-16)26-33-23(24-25(29)30-14-31-34(24)26)21-13-17-5-4-7-19(22(17)32-21)18-6-2-3-8-20(18)28/h2-8,13-16,32H,9-12H2,1H3,(H2,29,30,31)
InChIKeyGEOZHRGFFSXTSM-UHFFFAOYSA-N
XLogP5.11
TPSA111.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.54
LogP ≤ 55.11
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-(2-fluorophenyl)-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-(2-fluorophenyl)-1H-indol-2-yl]imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylate (CID 135887246) is methyl 4-[4-amino-5-[7-(2-fluorophenyl)-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-(2-fluorophenyl)-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-(2-fluorophenyl)-1H-indol-2-yl]imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylate is COC(=O)C1CCC(c2nc(-c3cc4cccc(-c5ccccc5F)c4[nH]3)c3c(N)ncnn23)CC1.
What is the InChIKey of methyl 4-[4-amino-5-[7-(2-fluorophenyl)-1H-indol-2-yl]imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylate?
The InChIKey is GEOZHRGFFSXTSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FN6O2/c1-36-27(35)16-11-9-15(10-12-16)26-33-23(24-25(29)30-14-31-34(24)26)21-13-17-5-4-7-19(22(17)32-21)18-6-2-3-8-20(18)28/h2-8,13-16,32H,9-12H2,1H3,(H2,29,30,31).
What are the key properties of methyl 4-[4-amino-5-[7-(2-fluorophenyl)-1H-indol-2-yl]imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylate?
methyl 4-[4-amino-5-[7-(2-fluorophenyl)-1H-indol-2-yl]imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylate has a molecular weight of 484.54 g/mol, XLogP of 5.11, 4 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-(2-fluorophenyl)-1H-indol-2-yl]imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylate is sourced from PubChem (CID 135887246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).