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

C26H25FN6O2 — CID 67574180

IUPAC4-[4-amino-5-[7-(3-fluorophenyl)-2,3-dihydro-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(-c5cccc(F)c5)c4N3)c12
InChIInChI=1S/C26H25FN6O2/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/h1-6,11,13-15,20,31H,7-10,12H2,(H,34,35)(H2,28,29,30)
InChIKeyDVZGLFBSFYDIOV-UHFFFAOYSA-N
MW472.52 g/mol
LogP4.58
Rot. Bonds4

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

4-[4-amino-5-[7-(3-fluorophenyl)-2,3-dihydro-1H-indol-2-yl]imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylic acid (PubChem CID 67574180) has the molecular formula C26H25FN6O2 and a molecular weight of 472.52 g/mol. Its IUPAC name is 4-[4-amino-5-[7-(3-fluorophenyl)-2,3-dihydro-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-(3-fluorophenyl)-2,3-dihydro-1H-indol-2-yl]imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylic acid
PubChem CID67574180
Molecular FormulaC26H25FN6O2
Molecular Weight472.52 g/mol
Exact Mass472.20
IUPAC Name4-[4-amino-5-[7-(3-fluorophenyl)-2,3-dihydro-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(-c5cccc(F)c5)c4N3)c12
InChIInChI=1S/C26H25FN6O2/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/h1-6,11,13-15,20,31H,7-10,12H2,(H,34,35)(H2,28,29,30)
InChIKeyDVZGLFBSFYDIOV-UHFFFAOYSA-N
XLogP4.58
TPSA118.43 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.52
LogP ≤ 54.58
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-(3-fluorophenyl)-2,3-dihydro-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-(3-fluorophenyl)-2,3-dihydro-1H-indol-2-yl]imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylic acid (CID 67574180) is 4-[4-amino-5-[7-(3-fluorophenyl)-2,3-dihydro-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-(3-fluorophenyl)-2,3-dihydro-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-(3-fluorophenyl)-2,3-dihydro-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(-c5cccc(F)c5)c4N3)c12.
What is the InChIKey of 4-[4-amino-5-[7-(3-fluorophenyl)-2,3-dihydro-1H-indol-2-yl]imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylic acid?
The InChIKey is DVZGLFBSFYDIOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN6O2/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/h1-6,11,13-15,20,31H,7-10,12H2,(H,34,35)(H2,28,29,30).
What are the key properties of 4-[4-amino-5-[7-(3-fluorophenyl)-2,3-dihydro-1H-indol-2-yl]imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylic acid?
4-[4-amino-5-[7-(3-fluorophenyl)-2,3-dihydro-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 4.58, 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-(3-fluorophenyl)-2,3-dihydro-1H-indol-2-yl]imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 67574180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).