4-[4-amino-5-[7-(3-fluorophenyl)-1H-indol-2-yl]imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylic acid;4-[4-amino-5-(7-thiophen-2-yl-1H-indol-2-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylic acid;methane

C51H49FN12O4S — CID 158778655

About 4-[4-amino-5-[7-(3-fluorophenyl)-1H-indol-2-yl]imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylic acid;4-[4-amino-5-(7-thiophen-2-yl-1H-indol-2-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylic acid;methane

4-[4-amino-5-[7-(3-fluorophenyl)-1H-indol-2-yl]imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylic acid;4-[4-amino-5-(7-thiophen-2-yl-1H-indol-2-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylic acid;methane (PubChem CID 158778655) has the molecular formula C51H49FN12O4S and a molecular weight of 945.10 g/mol. Its IUPAC name is 4-[4-amino-5-[7-(3-fluorophenyl)-1H-indol-2-yl]imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylic acid;4-[4-amino-5-(7-thiophen-2-yl-1H-indol-2-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylic acid;methane.

Molecular Properties

• Compound Name: 4-[4-amino-5-[7-(3-fluorophenyl)-1H-indol-2-yl]imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylic acid;4-[4-amino-5-(7-thiophen-2-yl-1H-indol-2-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylic acid;methane
• PubChem CID: 158778655
• Molecular Formula: C51H49FN12O4S
• Molecular Weight: 945.10 g/mol
• Exact Mass: 944.37
• IUPAC Name: 4-[4-amino-5-[7-(3-fluorophenyl)-1H-indol-2-yl]imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylic acid;4-[4-amino-5-(7-thiophen-2-yl-1H-indol-2-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylic acid;methane
• SMILES: C.Nc1ncnn2c(C3CCC(C(=O)O)CC3)nc(-c3cc4cccc(-c5cccc(F)c5)c4[nH]3)c12.Nc1ncnn2c(C3CCC(C(=O)O)CC3)nc(-c3cc4cccc(-c5cccs5)c4[nH]3)c12
• InChI: InChI=1S/C26H23FN6O2.C24H22N6O2S.CH4/c27-18-5-1-3-16(11-18)19-6-2-4-17-12-20(31-21(17)19)22-23-24(28)29-13-30-33(23)25(32-22)14-7-9-15(10-8-14)26(34)35;25-22-21-20(17-11-15-3-1-4-16(19(15)28-17)18-5-2-10-33-18)29-23(30(21)27-12-26-22)13-6-8-14(9-7-13)24(31)32;/h1-6,11-15,31H,7-10H2,(H,34,35)(H2,28,29,30);1-5,10-14,28H,6-9H2,(H,31,32)(H2,25,26,27);1H4
• InChIKey: IQUFEOZBXKOEAS-UHFFFAOYSA-N
• XLogP: 10.60
• TPSA: 244.38 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	945.10
LogP ≤ 5	10.60
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 4-[4-amino-5-[7-(3-fluorophenyl)-1H-indol-2-yl]imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylic acid;4-[4-amino-5-(7-thiophen-2-yl-1H-indol-2-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylic acid;methane?

The IUPAC name of 4-[4-amino-5-[7-(3-fluorophenyl)-1H-indol-2-yl]imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylic acid;4-[4-amino-5-(7-thiophen-2-yl-1H-indol-2-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylic acid;methane (CID 158778655) is 4-[4-amino-5-[7-(3-fluorophenyl)-1H-indol-2-yl]imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylic acid;4-[4-amino-5-(7-thiophen-2-yl-1H-indol-2-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylic acid;methane.

What is the SMILES notation for 4-[4-amino-5-[7-(3-fluorophenyl)-1H-indol-2-yl]imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylic acid;4-[4-amino-5-(7-thiophen-2-yl-1H-indol-2-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylic acid;methane?

The canonical SMILES for 4-[4-amino-5-[7-(3-fluorophenyl)-1H-indol-2-yl]imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylic acid;4-[4-amino-5-(7-thiophen-2-yl-1H-indol-2-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylic acid;methane is C.Nc1ncnn2c(C3CCC(C(=O)O)CC3)nc(-c3cc4cccc(-c5cccc(F)c5)c4[nH]3)c12.Nc1ncnn2c(C3CCC(C(=O)O)CC3)nc(-c3cc4cccc(-c5cccs5)c4[nH]3)c12.

What is the InChIKey of 4-[4-amino-5-[7-(3-fluorophenyl)-1H-indol-2-yl]imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylic acid;4-[4-amino-5-(7-thiophen-2-yl-1H-indol-2-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylic acid;methane?

The InChIKey is IQUFEOZBXKOEAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23FN6O2.C24H22N6O2S.CH4/c27-18-5-1-3-16(11-18)19-6-2-4-17-12-20(31-21(17)19)22-23-24(28)29-13-30-33(23)25(32-22)14-7-9-15(10-8-14)26(34)35;25-22-21-20(17-11-15-3-1-4-16(19(15)28-17)18-5-2-10-33-18)29-23(30(21)27-12-26-22)13-6-8-14(9-7-13)24(31)32;/h1-6,11-15,31H,7-10H2,(H,34,35)(H2,28,29,30);1-5,10-14,28H,6-9H2,(H,31,32)(H2,25,26,27);1H4.

What are the key properties of 4-[4-amino-5-[7-(3-fluorophenyl)-1H-indol-2-yl]imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylic acid;4-[4-amino-5-(7-thiophen-2-yl-1H-indol-2-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylic acid;methane?

4-[4-amino-5-[7-(3-fluorophenyl)-1H-indol-2-yl]imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylic acid;4-[4-amino-5-(7-thiophen-2-yl-1H-indol-2-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylic acid;methane has a molecular weight of 945.10 g/mol, XLogP of 10.60, 8 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-amino-5-[7-(3-fluorophenyl)-1H-indol-2-yl]imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylic acid;4-[4-amino-5-(7-thiophen-2-yl-1H-indol-2-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylic acid;methane is sourced from PubChem (CID 158778655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).