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

C36H38F7N5O4 — CID 170415661

IUPAC2-[[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
SMILESO=C(NC1(C(=O)O)C2CC3CC(C2)CC1C3)c1cnc(-c2cn(C3CCC(F)(F)CC3)c3cc(OCCN4CC(F)(F)C4)ccc23)nc1C(F)(F)F
InChIInChI=1S/C36H38F7N5O4/c37-33(38)5-3-23(4-6-33)48-16-27(25-2-1-24(14-28(25)48)52-8-7-47-17-34(39,40)18-47)30-44-15-26(29(45-30)36(41,42)43)31(49)46-35(32(50)51)21-10-19-9-20(12-21)13-22(35)11-19/h1-2,14-16,19-23H,3-13,17-18H2,(H,46,49)(H,50,51)
InChIKeyUJPLFKFKJPQGEC-UHFFFAOYSA-N
MW737.72 g/mol
LogP7.21
Rot. Bonds9

About 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

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 (PubChem CID 170415661) has the molecular formula C36H38F7N5O4 and a molecular weight of 737.72 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[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
PubChem CID170415661
Molecular FormulaC36H38F7N5O4
Molecular Weight737.72 g/mol
Exact Mass737.28
IUPAC Name2-[[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
SMILESO=C(NC1(C(=O)O)C2CC3CC(C2)CC1C3)c1cnc(-c2cn(C3CCC(F)(F)CC3)c3cc(OCCN4CC(F)(F)C4)ccc23)nc1C(F)(F)F
InChIInChI=1S/C36H38F7N5O4/c37-33(38)5-3-23(4-6-33)48-16-27(25-2-1-24(14-28(25)48)52-8-7-47-17-34(39,40)18-47)30-44-15-26(29(45-30)36(41,42)43)31(49)46-35(32(50)51)21-10-19-9-20(12-21)13-22(35)11-19/h1-2,14-16,19-23H,3-13,17-18H2,(H,46,49)(H,50,51)
InChIKeyUJPLFKFKJPQGEC-UHFFFAOYSA-N
XLogP7.21
TPSA109.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500737.72
LogP ≤ 57.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 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 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

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-(2-pyrimidin-2-ylethoxy)indol-3-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]-3-ethylbicyclo[3.2.1]octane-6-carboxylic acid
CID 170419869
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
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
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-[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
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
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
2-[[6-[1-(oxolan-3-yl)-6-(1-pyrimidin-2-ylpiperidin-4-yl)oxyindol-3-yl]-2-(trifluoromethyl)pyridine-3-carbonyl]amino]tricyclo[4.3.1.13,8]undecane-2-carboxylic acid
CID 170415442
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
2-[[2-[5-(3,3,3-trifluoro-2-hydroxypropoxy)spiro[2H-indole-3,4'-oxane]-1-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]adamantane-2-carboxylic acid
CID 170415743
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(NC1(C(=O)O)C2CC3CC(C2)CC1C3)c1cnc(-c2cn(C3CCC(F)(F)CC3)c3cc(OCCN4CC(F)(F)C4)ccc23)nc1C(F)(F)F.
What is the InChIKey of 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?
The InChIKey is UJPLFKFKJPQGEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38F7N5O4/c37-33(38)5-3-23(4-6-33)48-16-27(25-2-1-24(14-28(25)48)52-8-7-47-17-34(39,40)18-47)30-44-15-26(29(45-30)36(41,42)43)31(49)46-35(32(50)51)21-10-19-9-20(12-21)13-22(35)11-19/h1-2,14-16,19-23H,3-13,17-18H2,(H,46,49)(H,50,51).
What are the key properties of 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?
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 has a molecular weight of 737.72 g/mol, XLogP of 7.21, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 170415661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).