4-[4-amino-5-[7-(5-chlorothiophen-2-yl)-1H-indol-2-yl]imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylic acid

C24H21ClN6O2S — CID 135887247

IUPAC4-[4-amino-5-[7-(5-chlorothiophen-2-yl)-1H-indol-2-yl]imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylic acid
SMILESNc1ncnn2c(C3CCC(C(=O)O)CC3)nc(-c3cc4cccc(-c5ccc(Cl)s5)c4[nH]3)c12
InChIInChI=1S/C24H21ClN6O2S/c25-18-9-8-17(34-18)15-3-1-2-14-10-16(29-19(14)15)20-21-22(26)27-11-28-31(21)23(30-20)12-4-6-13(7-5-12)24(32)33/h1-3,8-13,29H,4-7H2,(H,32,33)(H2,26,27,28)
InChIKeyLFAUKMJBOJMZME-UHFFFAOYSA-N
MW492.99 g/mol
LogP5.60
Rot. Bonds4

About 4-[4-amino-5-[7-(5-chlorothiophen-2-yl)-1H-indol-2-yl]imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylic acid

4-[4-amino-5-[7-(5-chlorothiophen-2-yl)-1H-indol-2-yl]imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylic acid (PubChem CID 135887247) has the molecular formula C24H21ClN6O2S and a molecular weight of 492.99 g/mol. Its IUPAC name is 4-[4-amino-5-[7-(5-chlorothiophen-2-yl)-1H-indol-2-yl]imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[4-amino-5-[7-(5-chlorothiophen-2-yl)-1H-indol-2-yl]imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylic acid
PubChem CID135887247
Molecular FormulaC24H21ClN6O2S
Molecular Weight492.99 g/mol
Exact Mass492.11
IUPAC Name4-[4-amino-5-[7-(5-chlorothiophen-2-yl)-1H-indol-2-yl]imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylic acid
SMILESNc1ncnn2c(C3CCC(C(=O)O)CC3)nc(-c3cc4cccc(-c5ccc(Cl)s5)c4[nH]3)c12
InChIInChI=1S/C24H21ClN6O2S/c25-18-9-8-17(34-18)15-3-1-2-14-10-16(29-19(14)15)20-21-22(26)27-11-28-31(21)23(30-20)12-4-6-13(7-5-12)24(32)33/h1-3,8-13,29H,4-7H2,(H,32,33)(H2,26,27,28)
InChIKeyLFAUKMJBOJMZME-UHFFFAOYSA-N
XLogP5.60
TPSA122.19 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.99
LogP ≤ 55.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[4-amino-5-[7-(5-chlorothiophen-2-yl)-1H-indol-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-(5-chlorothiophen-2-yl)-1H-indol-2-yl]imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylic acid (CID 135887247) is 4-[4-amino-5-[7-(5-chlorothiophen-2-yl)-1H-indol-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-(5-chlorothiophen-2-yl)-1H-indol-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-(5-chlorothiophen-2-yl)-1H-indol-2-yl]imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylic acid is Nc1ncnn2c(C3CCC(C(=O)O)CC3)nc(-c3cc4cccc(-c5ccc(Cl)s5)c4[nH]3)c12.
What is the InChIKey of 4-[4-amino-5-[7-(5-chlorothiophen-2-yl)-1H-indol-2-yl]imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylic acid?
The InChIKey is LFAUKMJBOJMZME-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClN6O2S/c25-18-9-8-17(34-18)15-3-1-2-14-10-16(29-19(14)15)20-21-22(26)27-11-28-31(21)23(30-20)12-4-6-13(7-5-12)24(32)33/h1-3,8-13,29H,4-7H2,(H,32,33)(H2,26,27,28).
What are the key properties of 4-[4-amino-5-[7-(5-chlorothiophen-2-yl)-1H-indol-2-yl]imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylic acid?
4-[4-amino-5-[7-(5-chlorothiophen-2-yl)-1H-indol-2-yl]imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylic acid has a molecular weight of 492.99 g/mol, XLogP of 5.60, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-amino-5-[7-(5-chlorothiophen-2-yl)-1H-indol-2-yl]imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 135887247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).