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

C37H43F5N4O6S — CID 170419859

IUPAC2-[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
SMILESO=C(O)CC1CC2CC(CNC(=O)c3cnc(-c4cn(C5CCC(F)(F)CC5)c5cc(OC6CCS(=O)(=O)CC6)ccc45)nc3C(F)(F)F)CC(C1)C2
InChIInChI=1S/C37H43F5N4O6S/c38-36(39)7-3-25(4-8-36)46-20-30(28-2-1-27(17-31(28)46)52-26-5-9-53(50,51)10-6-26)34-43-19-29(33(45-34)37(40,41)42)35(49)44-18-24-14-21-11-22(15-24)13-23(12-21)16-32(47)48/h1-2,17,19-26H,3-16,18H2,(H,44,49)(H,47,48)
InChIKeyPLXQBEDGQOJOGB-UHFFFAOYSA-N
MW766.83 g/mol
LogP7.47
Rot. Bonds9

About 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

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 (PubChem CID 170419859) has the molecular formula C37H43F5N4O6S and a molecular weight of 766.83 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID170419859
Molecular FormulaC37H43F5N4O6S
Molecular Weight766.83 g/mol
Exact Mass766.28
IUPAC Name2-[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
SMILESO=C(O)CC1CC2CC(CNC(=O)c3cnc(-c4cn(C5CCC(F)(F)CC5)c5cc(OC6CCS(=O)(=O)CC6)ccc45)nc3C(F)(F)F)CC(C1)C2
InChIInChI=1S/C37H43F5N4O6S/c38-36(39)7-3-25(4-8-36)46-20-30(28-2-1-27(17-31(28)46)52-26-5-9-53(50,51)10-6-26)34-43-19-29(33(45-34)37(40,41)42)35(49)44-18-24-14-21-11-22(15-24)13-23(12-21)16-32(47)48/h1-2,17,19-26H,3-16,18H2,(H,44,49)(H,47,48)
InChIKeyPLXQBEDGQOJOGB-UHFFFAOYSA-N
XLogP7.47
TPSA140.48 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500766.83
LogP ≤ 57.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

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
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-[[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
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-[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
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
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
2-[7-[[[6-[1-(3-cyanophenyl)-6-(1-pyrimidin-2-ylpiperidin-4-yl)oxyindol-3-yl]-2-(trifluoromethyl)pyridine-3-carbonyl]amino]methyl]-3-bicyclo[3.3.1]nonanyl]acetic acid
CID 170419951
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(O)CC1CC2CC(CNC(=O)c3cnc(-c4cn(C5CCC(F)(F)CC5)c5cc(OC6CCS(=O)(=O)CC6)ccc45)nc3C(F)(F)F)CC(C1)C2.
What is the InChIKey of 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?
The InChIKey is PLXQBEDGQOJOGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H43F5N4O6S/c38-36(39)7-3-25(4-8-36)46-20-30(28-2-1-27(17-31(28)46)52-26-5-9-53(50,51)10-6-26)34-43-19-29(33(45-34)37(40,41)42)35(49)44-18-24-14-21-11-22(15-24)13-23(12-21)16-32(47)48/h1-2,17,19-26H,3-16,18H2,(H,44,49)(H,47,48).
What are the key properties of 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?
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 has a molecular weight of 766.83 g/mol, XLogP of 7.47, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 170419859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).