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

C26H25FN6O2 — CID 143744495

IUPAC4-[4-amino-5-[7-(4-fluorocyclohexa-2,4-dien-1-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(C5C=CC(F)=CC5)c4[nH]3)c12
InChIInChI=1S/C26H25FN6O2/c27-18-10-8-14(9-11-18)19-3-1-2-17-12-20(31-21(17)19)22-23-24(28)29-13-30-33(23)25(32-22)15-4-6-16(7-5-15)26(34)35/h1-3,8,10-16,31H,4-7,9H2,(H,34,35)(H2,28,29,30)
InChIKeyONUUYEHGGWSDPX-UHFFFAOYSA-N
MW472.52 g/mol
LogP5.11
Rot. Bonds4

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

4-[4-amino-5-[7-(4-fluorocyclohexa-2,4-dien-1-yl)-1H-indol-2-yl]imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylic acid (PubChem CID 143744495) has the molecular formula C26H25FN6O2 and a molecular weight of 472.52 g/mol. Its IUPAC name is 4-[4-amino-5-[7-(4-fluorocyclohexa-2,4-dien-1-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-(4-fluorocyclohexa-2,4-dien-1-yl)-1H-indol-2-yl]imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylic acid
PubChem CID143744495
Molecular FormulaC26H25FN6O2
Molecular Weight472.52 g/mol
Exact Mass472.20
IUPAC Name4-[4-amino-5-[7-(4-fluorocyclohexa-2,4-dien-1-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(C5C=CC(F)=CC5)c4[nH]3)c12
InChIInChI=1S/C26H25FN6O2/c27-18-10-8-14(9-11-18)19-3-1-2-17-12-20(31-21(17)19)22-23-24(28)29-13-30-33(23)25(32-22)15-4-6-16(7-5-15)26(34)35/h1-3,8,10-16,31H,4-7,9H2,(H,34,35)(H2,28,29,30)
InChIKeyONUUYEHGGWSDPX-UHFFFAOYSA-N
XLogP5.11
TPSA122.19 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.52
LogP ≤ 55.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 4-[4-amino-5-[7-(4-fluorocyclohexa-2,4-dien-1-yl)-1H-indol-2-yl]imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-amino-5-[7-(4-fluorocyclohexa-2,4-dien-1-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-(4-fluorocyclohexa-2,4-dien-1-yl)-1H-indol-2-yl]imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylic acid (CID 143744495) is 4-[4-amino-5-[7-(4-fluorocyclohexa-2,4-dien-1-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-(4-fluorocyclohexa-2,4-dien-1-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-(4-fluorocyclohexa-2,4-dien-1-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(C5C=CC(F)=CC5)c4[nH]3)c12.
What is the InChIKey of 4-[4-amino-5-[7-(4-fluorocyclohexa-2,4-dien-1-yl)-1H-indol-2-yl]imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylic acid?
The InChIKey is ONUUYEHGGWSDPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN6O2/c27-18-10-8-14(9-11-18)19-3-1-2-17-12-20(31-21(17)19)22-23-24(28)29-13-30-33(23)25(32-22)15-4-6-16(7-5-15)26(34)35/h1-3,8,10-16,31H,4-7,9H2,(H,34,35)(H2,28,29,30).
What are the key properties of 4-[4-amino-5-[7-(4-fluorocyclohexa-2,4-dien-1-yl)-1H-indol-2-yl]imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylic acid?
4-[4-amino-5-[7-(4-fluorocyclohexa-2,4-dien-1-yl)-1H-indol-2-yl]imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylic acid has a molecular weight of 472.52 g/mol, XLogP of 5.11, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-amino-5-[7-(4-fluorocyclohexa-2,4-dien-1-yl)-1H-indol-2-yl]imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 143744495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).