6-[[6-[1-(4,4-difluorocyclohexyl)-7-fluoro-6-(1-pyrimidin-2-ylpiperidin-4-yl)oxyindol-3-yl]-2-(trifluoromethyl)pyridine-3-carbonyl]amino]-3-methylbicyclo[3.2.1]octane-6-carboxylic acid

C40H42F6N6O4 — CID 170419501

IUPAC6-[[6-[1-(4,4-difluorocyclohexyl)-7-fluoro-6-(1-pyrimidin-2-ylpiperidin-4-yl)oxyindol-3-yl]-2-(trifluoromethyl)pyridine-3-carbonyl]amino]-3-methylbicyclo[3.2.1]octane-6-carboxylic acid
SMILESCC1CC2CC(C1)C(NC(=O)c1ccc(-c3cn(C4CCC(F)(F)CC4)c4c(F)c(OC5CCN(c6ncccn6)CC5)ccc34)nc1C(F)(F)F)(C(=O)O)C2
InChIInChI=1S/C40H42F6N6O4/c1-22-17-23-19-24(18-22)39(20-23,36(54)55)50-35(53)28-3-5-30(49-34(28)40(44,45)46)29-21-52(25-7-11-38(42,43)12-8-25)33-27(29)4-6-31(32(33)41)56-26-9-15-51(16-10-26)37-47-13-2-14-48-37/h2-6,13-14,21-26H,7-12,15-20H2,1H3,(H,50,53)(H,54,55)
InChIKeyDHOCBUIOJHQFOJ-UHFFFAOYSA-N
MW784.80 g/mol
LogP8.46
Rot. Bonds8

About 6-[[6-[1-(4,4-difluorocyclohexyl)-7-fluoro-6-(1-pyrimidin-2-ylpiperidin-4-yl)oxyindol-3-yl]-2-(trifluoromethyl)pyridine-3-carbonyl]amino]-3-methylbicyclo[3.2.1]octane-6-carboxylic acid

6-[[6-[1-(4,4-difluorocyclohexyl)-7-fluoro-6-(1-pyrimidin-2-ylpiperidin-4-yl)oxyindol-3-yl]-2-(trifluoromethyl)pyridine-3-carbonyl]amino]-3-methylbicyclo[3.2.1]octane-6-carboxylic acid (PubChem CID 170419501) has the molecular formula C40H42F6N6O4 and a molecular weight of 784.80 g/mol. Its IUPAC name is 6-[[6-[1-(4,4-difluorocyclohexyl)-7-fluoro-6-(1-pyrimidin-2-ylpiperidin-4-yl)oxyindol-3-yl]-2-(trifluoromethyl)pyridine-3-carbonyl]amino]-3-methylbicyclo[3.2.1]octane-6-carboxylic acid.

Molecular Properties

Compound Name6-[[6-[1-(4,4-difluorocyclohexyl)-7-fluoro-6-(1-pyrimidin-2-ylpiperidin-4-yl)oxyindol-3-yl]-2-(trifluoromethyl)pyridine-3-carbonyl]amino]-3-methylbicyclo[3.2.1]octane-6-carboxylic acid
PubChem CID170419501
Molecular FormulaC40H42F6N6O4
Molecular Weight784.80 g/mol
Exact Mass784.32
IUPAC Name6-[[6-[1-(4,4-difluorocyclohexyl)-7-fluoro-6-(1-pyrimidin-2-ylpiperidin-4-yl)oxyindol-3-yl]-2-(trifluoromethyl)pyridine-3-carbonyl]amino]-3-methylbicyclo[3.2.1]octane-6-carboxylic acid
SMILESCC1CC2CC(C1)C(NC(=O)c1ccc(-c3cn(C4CCC(F)(F)CC4)c4c(F)c(OC5CCN(c6ncccn6)CC5)ccc34)nc1C(F)(F)F)(C(=O)O)C2
InChIInChI=1S/C40H42F6N6O4/c1-22-17-23-19-24(18-22)39(20-23,36(54)55)50-35(53)28-3-5-30(49-34(28)40(44,45)46)29-21-52(25-7-11-38(42,43)12-8-25)33-27(29)4-6-31(32(33)41)56-26-9-15-51(16-10-26)37-47-13-2-14-48-37/h2-6,13-14,21-26H,7-12,15-20H2,1H3,(H,50,53)(H,54,55)
InChIKeyDHOCBUIOJHQFOJ-UHFFFAOYSA-N
XLogP8.46
TPSA122.47 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500784.80
LogP ≤ 58.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 6-[[6-[1-(4,4-difluorocyclohexyl)-7-fluoro-6-(1-pyrimidin-2-ylpiperidin-4-yl)oxyindol-3-yl]-2-(trifluoromethyl)pyridine-3-carbonyl]amino]-3-methylbicyclo[3.2.1]octane-6-carboxylic acid with MolForge

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Related Compounds

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-[1-(2-methoxyphenyl)-6-(1-pyrimidin-2-ylpiperidin-4-yl)oxyindol-3-yl]-2-(trifluoromethyl)pyridine-3-carbonyl]amino]-3-methylbicyclo[3.2.1]octane-6-carboxylic acid
CID 170419847
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
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-(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-(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-[4',4'-difluoro-5-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxyspiro[2H-indole-3,1'-cyclohexane]-1-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]-3-methylbicyclo[3.2.1]octane-6-carboxylic acid
CID 170420557
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-[5-[1-(3,3-difluorocyclobutyl)piperidin-4-yl]oxyspiro[2H-indole-3,4'-oxane]-1-yl]-4-(1,1-difluoroethyl)pyrimidine-5-carbonyl]amino]-3-methylbicyclo[3.2.1]octane-6-carboxylic acid
CID 170420844
6-[[2-(5-fluorospiro[2H-indole-3,4'-oxane]-1-yl)-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]-3-methylbicyclo[3.2.1]octane-6-carboxylic acid
CID 170419662
6-[[2-[5-(2,2-difluoroethoxy)spiro[2H-indole-3,4'-oxane]-1-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]-3-methylbicyclo[3.2.1]octane-6-carboxylic acid
CID 170420362
3-methyl-6-[[2-[5-(pyridin-2-ylamino)spiro[2H-indole-3,4'-oxane]-1-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]bicyclo[3.2.1]octane-6-carboxylic acid
CID 170419652

Frequently Asked Questions

What is the IUPAC name of 6-[[6-[1-(4,4-difluorocyclohexyl)-7-fluoro-6-(1-pyrimidin-2-ylpiperidin-4-yl)oxyindol-3-yl]-2-(trifluoromethyl)pyridine-3-carbonyl]amino]-3-methylbicyclo[3.2.1]octane-6-carboxylic acid?
The IUPAC name of 6-[[6-[1-(4,4-difluorocyclohexyl)-7-fluoro-6-(1-pyrimidin-2-ylpiperidin-4-yl)oxyindol-3-yl]-2-(trifluoromethyl)pyridine-3-carbonyl]amino]-3-methylbicyclo[3.2.1]octane-6-carboxylic acid (CID 170419501) is 6-[[6-[1-(4,4-difluorocyclohexyl)-7-fluoro-6-(1-pyrimidin-2-ylpiperidin-4-yl)oxyindol-3-yl]-2-(trifluoromethyl)pyridine-3-carbonyl]amino]-3-methylbicyclo[3.2.1]octane-6-carboxylic acid.
What is the SMILES notation for 6-[[6-[1-(4,4-difluorocyclohexyl)-7-fluoro-6-(1-pyrimidin-2-ylpiperidin-4-yl)oxyindol-3-yl]-2-(trifluoromethyl)pyridine-3-carbonyl]amino]-3-methylbicyclo[3.2.1]octane-6-carboxylic acid?
The canonical SMILES for 6-[[6-[1-(4,4-difluorocyclohexyl)-7-fluoro-6-(1-pyrimidin-2-ylpiperidin-4-yl)oxyindol-3-yl]-2-(trifluoromethyl)pyridine-3-carbonyl]amino]-3-methylbicyclo[3.2.1]octane-6-carboxylic acid is CC1CC2CC(C1)C(NC(=O)c1ccc(-c3cn(C4CCC(F)(F)CC4)c4c(F)c(OC5CCN(c6ncccn6)CC5)ccc34)nc1C(F)(F)F)(C(=O)O)C2.
What is the InChIKey of 6-[[6-[1-(4,4-difluorocyclohexyl)-7-fluoro-6-(1-pyrimidin-2-ylpiperidin-4-yl)oxyindol-3-yl]-2-(trifluoromethyl)pyridine-3-carbonyl]amino]-3-methylbicyclo[3.2.1]octane-6-carboxylic acid?
The InChIKey is DHOCBUIOJHQFOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H42F6N6O4/c1-22-17-23-19-24(18-22)39(20-23,36(54)55)50-35(53)28-3-5-30(49-34(28)40(44,45)46)29-21-52(25-7-11-38(42,43)12-8-25)33-27(29)4-6-31(32(33)41)56-26-9-15-51(16-10-26)37-47-13-2-14-48-37/h2-6,13-14,21-26H,7-12,15-20H2,1H3,(H,50,53)(H,54,55).
What are the key properties of 6-[[6-[1-(4,4-difluorocyclohexyl)-7-fluoro-6-(1-pyrimidin-2-ylpiperidin-4-yl)oxyindol-3-yl]-2-(trifluoromethyl)pyridine-3-carbonyl]amino]-3-methylbicyclo[3.2.1]octane-6-carboxylic acid?
6-[[6-[1-(4,4-difluorocyclohexyl)-7-fluoro-6-(1-pyrimidin-2-ylpiperidin-4-yl)oxyindol-3-yl]-2-(trifluoromethyl)pyridine-3-carbonyl]amino]-3-methylbicyclo[3.2.1]octane-6-carboxylic acid has a molecular weight of 784.80 g/mol, XLogP of 8.46, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[6-[1-(4,4-difluorocyclohexyl)-7-fluoro-6-(1-pyrimidin-2-ylpiperidin-4-yl)oxyindol-3-yl]-2-(trifluoromethyl)pyridine-3-carbonyl]amino]-3-methylbicyclo[3.2.1]octane-6-carboxylic acid is sourced from PubChem (CID 170419501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).