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

C27H25FN6O2 — CID 136502617

IUPAC4-[5-[7-(3-fluorophenyl)-1H-indol-2-yl]-4-(methylamino)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylic acid
SMILESCNc1ncnn2c(C3CCC(C(=O)O)CC3)nc(-c3cc4cccc(-c5cccc(F)c5)c4[nH]3)c12
InChIInChI=1S/C27H25FN6O2/c1-29-25-24-23(33-26(34(24)31-14-30-25)15-8-10-16(11-9-15)27(35)36)21-13-18-5-3-7-20(22(18)32-21)17-4-2-6-19(28)12-17/h2-7,12-16,32H,8-11H2,1H3,(H,35,36)(H,29,30,31)
InChIKeyWRBSOOQWMWNDAI-UHFFFAOYSA-N
MW484.54 g/mol
LogP5.48
Rot. Bonds5

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

4-[5-[7-(3-fluorophenyl)-1H-indol-2-yl]-4-(methylamino)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylic acid (PubChem CID 136502617) has the molecular formula C27H25FN6O2 and a molecular weight of 484.54 g/mol. Its IUPAC name is 4-[5-[7-(3-fluorophenyl)-1H-indol-2-yl]-4-(methylamino)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[5-[7-(3-fluorophenyl)-1H-indol-2-yl]-4-(methylamino)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylic acid
PubChem CID136502617
Molecular FormulaC27H25FN6O2
Molecular Weight484.54 g/mol
Exact Mass484.20
IUPAC Name4-[5-[7-(3-fluorophenyl)-1H-indol-2-yl]-4-(methylamino)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylic acid
SMILESCNc1ncnn2c(C3CCC(C(=O)O)CC3)nc(-c3cc4cccc(-c5cccc(F)c5)c4[nH]3)c12
InChIInChI=1S/C27H25FN6O2/c1-29-25-24-23(33-26(34(24)31-14-30-25)15-8-10-16(11-9-15)27(35)36)21-13-18-5-3-7-20(22(18)32-21)17-4-2-6-19(28)12-17/h2-7,12-16,32H,8-11H2,1H3,(H,35,36)(H,29,30,31)
InChIKeyWRBSOOQWMWNDAI-UHFFFAOYSA-N
XLogP5.48
TPSA108.20 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.54
LogP ≤ 55.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 4-[5-[7-(3-fluorophenyl)-1H-indol-2-yl]-4-(methylamino)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylic acid with MolForge

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Related Compounds

(2R)-2-[[7-cyclohexyl-6-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 15958172
1-{4-[1-(3-fluoro-benzyl)-1H-indazol-5-ylamino]-pyrrolo[2,1-f][1,2,4]triazin-5-ylmethyl}-piperidine-4-carboxylic acid
CID 22390522
(2S)-2-[[7-cyclohexyl-6-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 45487861
5-(8-Biphenyl-4-yl-3H-[1,2,4]triazolo[5,1-i]purin-5-yl)-pentanoic acid
CID 135484632
3-(8-Biphenyl-4-yl-3H-[1,2,4]triazolo[5,1-i]purin-5-yl)-propionic acid
CID 135544044
4-(8-Biphenyl-4-yl-3H-[1,2,4]triazolo[5,1-i]purin-5-yl)-butyric acid
CID 135544059
US10030027, Example 22A
CID 129242619
US10030027, Example 76B
CID 129242668
US10030027, Example 59B
CID 129242679
US10030027, Example 61A
CID 129242709
US10030027, Example 21B
CID 129242977
US10030027, Example 221B
CID 129243043

Frequently Asked Questions

What is the IUPAC name of 4-[5-[7-(3-fluorophenyl)-1H-indol-2-yl]-4-(methylamino)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[5-[7-(3-fluorophenyl)-1H-indol-2-yl]-4-(methylamino)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylic acid (CID 136502617) is 4-[5-[7-(3-fluorophenyl)-1H-indol-2-yl]-4-(methylamino)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[5-[7-(3-fluorophenyl)-1H-indol-2-yl]-4-(methylamino)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[5-[7-(3-fluorophenyl)-1H-indol-2-yl]-4-(methylamino)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylic acid is CNc1ncnn2c(C3CCC(C(=O)O)CC3)nc(-c3cc4cccc(-c5cccc(F)c5)c4[nH]3)c12.
What is the InChIKey of 4-[5-[7-(3-fluorophenyl)-1H-indol-2-yl]-4-(methylamino)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylic acid?
The InChIKey is WRBSOOQWMWNDAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FN6O2/c1-29-25-24-23(33-26(34(24)31-14-30-25)15-8-10-16(11-9-15)27(35)36)21-13-18-5-3-7-20(22(18)32-21)17-4-2-6-19(28)12-17/h2-7,12-16,32H,8-11H2,1H3,(H,35,36)(H,29,30,31).
What are the key properties of 4-[5-[7-(3-fluorophenyl)-1H-indol-2-yl]-4-(methylamino)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylic acid?
4-[5-[7-(3-fluorophenyl)-1H-indol-2-yl]-4-(methylamino)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylic acid has a molecular weight of 484.54 g/mol, XLogP of 5.48, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[7-(3-fluorophenyl)-1H-indol-2-yl]-4-(methylamino)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 136502617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).