7-[[2-[1-(4,4-difluorocyclohexyl)-6-(4-methylsulfonylcyclohexyl)oxyindol-3-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]bicyclo[3.3.1]nonane-3-carboxylic acid

C37H43F5N4O6S — CID 170419716

IUPAC7-[[2-[1-(4,4-difluorocyclohexyl)-6-(4-methylsulfonylcyclohexyl)oxyindol-3-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]bicyclo[3.3.1]nonane-3-carboxylic acid
SMILESCS(=O)(=O)C1CCC(Oc2ccc3c(-c4ncc(C(=O)NC5CC6CC(C5)CC(C(=O)O)C6)c(C(F)(F)F)n4)cn(C4CCC(F)(F)CC4)c3c2)CC1
InChIInChI=1S/C37H43F5N4O6S/c1-53(50,51)27-5-2-25(3-6-27)52-26-4-7-28-30(19-46(31(28)17-26)24-8-10-36(38,39)11-9-24)33-43-18-29(32(45-33)37(40,41)42)34(47)44-23-15-20-12-21(16-23)14-22(13-20)35(48)49/h4,7,17-25,27H,2-3,5-6,8-16H2,1H3,(H,44,47)(H,48,49)
InChIKeyGLLHHWFZRAYENS-UHFFFAOYSA-N
MW766.83 g/mol
LogP7.61
Rot. Bonds8

About 7-[[2-[1-(4,4-difluorocyclohexyl)-6-(4-methylsulfonylcyclohexyl)oxyindol-3-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]bicyclo[3.3.1]nonane-3-carboxylic acid

7-[[2-[1-(4,4-difluorocyclohexyl)-6-(4-methylsulfonylcyclohexyl)oxyindol-3-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]bicyclo[3.3.1]nonane-3-carboxylic acid (PubChem CID 170419716) has the molecular formula C37H43F5N4O6S and a molecular weight of 766.83 g/mol. Its IUPAC name is 7-[[2-[1-(4,4-difluorocyclohexyl)-6-(4-methylsulfonylcyclohexyl)oxyindol-3-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]bicyclo[3.3.1]nonane-3-carboxylic acid.

Molecular Properties

Compound Name7-[[2-[1-(4,4-difluorocyclohexyl)-6-(4-methylsulfonylcyclohexyl)oxyindol-3-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]bicyclo[3.3.1]nonane-3-carboxylic acid
PubChem CID170419716
Molecular FormulaC37H43F5N4O6S
Molecular Weight766.83 g/mol
Exact Mass766.28
IUPAC Name7-[[2-[1-(4,4-difluorocyclohexyl)-6-(4-methylsulfonylcyclohexyl)oxyindol-3-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]bicyclo[3.3.1]nonane-3-carboxylic acid
SMILESCS(=O)(=O)C1CCC(Oc2ccc3c(-c4ncc(C(=O)NC5CC6CC(C5)CC(C(=O)O)C6)c(C(F)(F)F)n4)cn(C4CCC(F)(F)CC4)c3c2)CC1
InChIInChI=1S/C37H43F5N4O6S/c1-53(50,51)27-5-2-25(3-6-27)52-26-4-7-28-30(19-46(31(28)17-26)24-8-10-36(38,39)11-9-24)33-43-18-29(32(45-33)37(40,41)42)34(47)44-23-15-20-12-21(16-23)14-22(13-20)35(48)49/h4,7,17-25,27H,2-3,5-6,8-16H2,1H3,(H,44,47)(H,48,49)
InChIKeyGLLHHWFZRAYENS-UHFFFAOYSA-N
XLogP7.61
TPSA140.48 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500766.83
LogP ≤ 57.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 7-[[2-[1-(4,4-difluorocyclohexyl)-6-(4-methylsulfonylcyclohexyl)oxyindol-3-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]bicyclo[3.3.1]nonane-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-[[2-[1-(4,4-difluorocyclohexyl)-6-[1-(2,2,3,3,3-pentafluoropropyl)piperidin-4-yl]oxyindol-3-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]bicyclo[3.3.1]nonane-3-carboxylic acid
CID 170420182
2-[7-[[[2-[1-(4,4-difluorocyclohexyl)-6-(1,1-dioxothian-4-yl)oxyindol-3-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]methyl]-3-bicyclo[3.3.1]nonanyl]acetic acid
CID 170419859
2-[[2-[1-(4,4-difluorocyclohexyl)-6-[1-(2,2,3,3-tetrafluoropropyl)piperidin-4-yl]oxyindol-3-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]adamantane-2-carboxylic acid
CID 170415619
6-[[2-[1-(4,4-difluorocyclohexyl)-6-(oxan-4-yloxy)indol-3-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]-3-ethylbicyclo[3.2.1]octane-6-carboxylic acid
CID 170420017
6-[[2-[1-(4,4-difluorocyclohexyl)-6-[1-(oxolan-3-yl)piperidin-4-yl]oxyindol-3-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]-3-methylbicyclo[3.2.1]octane-6-carboxylic acid
CID 170419644
2-[[2-[6-[2-(3,3-difluoroazetidin-1-yl)ethoxy]-1-(4,4-difluorocyclohexyl)indol-3-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]adamantane-2-carboxylic acid
CID 170415661
6-[[2-[1-(4,4-difluorocyclohexyl)-6-(2-pyrimidin-2-ylethoxy)indol-3-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]-3-ethylbicyclo[3.2.1]octane-6-carboxylic acid
CID 170419869
7-[[2-[5-[4-(3,3-difluoroazetidin-1-yl)cyclohexyl]oxyspiro[2H-indole-3,4'-oxane]-1-yl]-4-(1,1-difluoroethyl)pyrimidine-5-carbonyl]amino]bicyclo[3.3.1]nonane-3-carboxylic acid
CID 170420945
2-[[2-[6-[4-(3,3-difluoroazetidin-1-yl)cyclohexyl]oxy-1-pentan-3-ylindol-3-yl]-4-(1,1-difluoroethyl)pyrimidine-5-carbonyl]amino]adamantane-2-carboxylic acid
CID 170416000
6-[[6-[1-cyclopropyl-6-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxyindol-3-yl]-2-(trifluoromethyl)pyridine-3-carbonyl]amino]-3-methylbicyclo[3.2.1]octane-6-carboxylic acid
CID 170419992
6-[[6-[6-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxy-1-(8-oxabicyclo[3.2.1]octan-3-yl)indol-3-yl]-2-(trifluoromethyl)pyridine-3-carbonyl]amino]-3-methylbicyclo[3.2.1]octane-6-carboxylic acid
CID 170419945
4-[3-[[[6-[1-(4,4-difluorocyclohexyl)-6-[1-(oxetan-3-yl)piperidin-3-yl]oxyindol-3-yl]-2-(trifluoromethyl)pyridine-3-carbonyl]amino]methyl]-5-methylcyclohexyl]-3-methylbutanoic acid
CID 170419530

Frequently Asked Questions

What is the IUPAC name of 7-[[2-[1-(4,4-difluorocyclohexyl)-6-(4-methylsulfonylcyclohexyl)oxyindol-3-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]bicyclo[3.3.1]nonane-3-carboxylic acid?
The IUPAC name of 7-[[2-[1-(4,4-difluorocyclohexyl)-6-(4-methylsulfonylcyclohexyl)oxyindol-3-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]bicyclo[3.3.1]nonane-3-carboxylic acid (CID 170419716) is 7-[[2-[1-(4,4-difluorocyclohexyl)-6-(4-methylsulfonylcyclohexyl)oxyindol-3-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]bicyclo[3.3.1]nonane-3-carboxylic acid.
What is the SMILES notation for 7-[[2-[1-(4,4-difluorocyclohexyl)-6-(4-methylsulfonylcyclohexyl)oxyindol-3-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]bicyclo[3.3.1]nonane-3-carboxylic acid?
The canonical SMILES for 7-[[2-[1-(4,4-difluorocyclohexyl)-6-(4-methylsulfonylcyclohexyl)oxyindol-3-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]bicyclo[3.3.1]nonane-3-carboxylic acid is CS(=O)(=O)C1CCC(Oc2ccc3c(-c4ncc(C(=O)NC5CC6CC(C5)CC(C(=O)O)C6)c(C(F)(F)F)n4)cn(C4CCC(F)(F)CC4)c3c2)CC1.
What is the InChIKey of 7-[[2-[1-(4,4-difluorocyclohexyl)-6-(4-methylsulfonylcyclohexyl)oxyindol-3-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]bicyclo[3.3.1]nonane-3-carboxylic acid?
The InChIKey is GLLHHWFZRAYENS-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H43F5N4O6S/c1-53(50,51)27-5-2-25(3-6-27)52-26-4-7-28-30(19-46(31(28)17-26)24-8-10-36(38,39)11-9-24)33-43-18-29(32(45-33)37(40,41)42)34(47)44-23-15-20-12-21(16-23)14-22(13-20)35(48)49/h4,7,17-25,27H,2-3,5-6,8-16H2,1H3,(H,44,47)(H,48,49).
What are the key properties of 7-[[2-[1-(4,4-difluorocyclohexyl)-6-(4-methylsulfonylcyclohexyl)oxyindol-3-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]bicyclo[3.3.1]nonane-3-carboxylic acid?
7-[[2-[1-(4,4-difluorocyclohexyl)-6-(4-methylsulfonylcyclohexyl)oxyindol-3-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]bicyclo[3.3.1]nonane-3-carboxylic acid has a molecular weight of 766.83 g/mol, XLogP of 7.61, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[2-[1-(4,4-difluorocyclohexyl)-6-(4-methylsulfonylcyclohexyl)oxyindol-3-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]bicyclo[3.3.1]nonane-3-carboxylic acid is sourced from PubChem (CID 170419716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).