2-[[6-(5-methylspiro[2H-indole-3,4'-oxane]-1-yl)-2-(trifluoromethyl)pyridine-3-carbonyl]amino]adamantane-2-carboxylic acid

C31H34F3N3O4 — CID 170415065

IUPAC2-[[6-(5-methylspiro[2H-indole-3,4'-oxane]-1-yl)-2-(trifluoromethyl)pyridine-3-carbonyl]amino]adamantane-2-carboxylic acid
SMILESCc1ccc2c(c1)C1(CCOCC1)CN2c1ccc(C(=O)NC2(C(=O)O)C3CC4CC(C3)CC2C4)c(C(F)(F)F)n1
InChIInChI=1S/C31H34F3N3O4/c1-17-2-4-24-23(10-17)29(6-8-41-9-7-29)16-37(24)25-5-3-22(26(35-25)31(32,33)34)27(38)36-30(28(39)40)20-12-18-11-19(14-20)15-21(30)13-18/h2-5,10,18-21H,6-9,11-16H2,1H3,(H,36,38)(H,39,40)
InChIKeyZPWPVXJELKBSCC-UHFFFAOYSA-N
MW569.62 g/mol
LogP5.62
Rot. Bonds4

About 2-[[6-(5-methylspiro[2H-indole-3,4'-oxane]-1-yl)-2-(trifluoromethyl)pyridine-3-carbonyl]amino]adamantane-2-carboxylic acid

2-[[6-(5-methylspiro[2H-indole-3,4'-oxane]-1-yl)-2-(trifluoromethyl)pyridine-3-carbonyl]amino]adamantane-2-carboxylic acid (PubChem CID 170415065) has the molecular formula C31H34F3N3O4 and a molecular weight of 569.62 g/mol. Its IUPAC name is 2-[[6-(5-methylspiro[2H-indole-3,4'-oxane]-1-yl)-2-(trifluoromethyl)pyridine-3-carbonyl]amino]adamantane-2-carboxylic acid.

Molecular Properties

Compound Name2-[[6-(5-methylspiro[2H-indole-3,4'-oxane]-1-yl)-2-(trifluoromethyl)pyridine-3-carbonyl]amino]adamantane-2-carboxylic acid
PubChem CID170415065
Molecular FormulaC31H34F3N3O4
Molecular Weight569.62 g/mol
Exact Mass569.25
IUPAC Name2-[[6-(5-methylspiro[2H-indole-3,4'-oxane]-1-yl)-2-(trifluoromethyl)pyridine-3-carbonyl]amino]adamantane-2-carboxylic acid
SMILESCc1ccc2c(c1)C1(CCOCC1)CN2c1ccc(C(=O)NC2(C(=O)O)C3CC4CC(C3)CC2C4)c(C(F)(F)F)n1
InChIInChI=1S/C31H34F3N3O4/c1-17-2-4-24-23(10-17)29(6-8-41-9-7-29)16-37(24)25-5-3-22(26(35-25)31(32,33)34)27(38)36-30(28(39)40)20-12-18-11-19(14-20)15-21(30)13-18/h2-5,10,18-21H,6-9,11-16H2,1H3,(H,36,38)(H,39,40)
InChIKeyZPWPVXJELKBSCC-UHFFFAOYSA-N
XLogP5.62
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.62
LogP ≤ 55.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[2-(5-hydroxyspiro[2H-indole-3,4'-oxane]-1-yl)-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]adamantane-2-carboxylic acid
CID 170415159
2-[[4-(trifluoromethyl)-2-[5-[3-(trifluoromethyl)azetidine-1-carbonyl]spiro[2H-indole-3,4'-oxane]-1-yl]pyrimidine-5-carbonyl]amino]adamantane-2-carboxylic acid
CID 170415815
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
2-[[4-(1,1-difluoroethyl)-2-[5-[4-(5-fluoropyrimidin-2-yl)cyclohexyl]oxyspiro[2H-indole-3,4'-oxane]-1-yl]pyrimidine-5-carbonyl]amino]adamantane-2-carboxylic acid
CID 170415979
2-[[4-(1,1-difluoroethyl)-2-[5-[1-(thietan-3-yl)piperidin-4-yl]oxyspiro[2H-indole-3,4'-oxane]-1-yl]pyrimidine-5-carbonyl]amino]adamantane-2-carboxylic acid
CID 170415987
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
2-[[4-(1,1-difluoroethyl)-2-[5-(1-pyrimidin-2-ylpiperidin-4-yl)oxyspiro[2H-indole-3,4'-oxane]-1-yl]pyrimidine-5-carbonyl]amino]tricyclo[4.3.1.13,8]undecane-2-carboxylic acid
CID 170415321
2-[[2-[5-[1-[(3,3-difluorocyclobutyl)methyl]piperidin-4-yl]oxyspiro[2H-indole-3,4'-oxane]-1-yl]-4-(1,1-difluoroethyl)pyrimidine-5-carbonyl]amino]adamantane-2-carboxylic acid
CID 170415898
2-[[2-[5-[4-(3,3-difluorocyclobutyl)cyclohexyl]oxyspiro[2H-pyrrolo[2,3-c]pyridine-3,4'-oxane]-1-yl]-4-(1,1-difluoroethyl)pyrimidine-5-carbonyl]amino]adamantane-2-carboxylic acid
CID 166177988
6-[[2-(1'-methoxycarbonyl-5-methylspiro[2H-indole-3,4'-piperidine]-1-yl)-4-(trifluoromethyl)pyrimidine-5-carbonyl]amino]-3-methylbicyclo[3.2.1]octane-6-carboxylic acid
CID 170419182
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
2-[[4-(1,1-difluoroethyl)-2-[5-[4-(2,2,2-trifluoroethylamino)cyclohexyl]oxyspiro[2H-indole-3,4'-oxane]-1-yl]pyrimidine-5-carbonyl]amino]-3,7-dimethylbicyclo[3.3.1]nonane-2-carboxylic acid
CID 170421170

Frequently Asked Questions

What is the IUPAC name of 2-[[6-(5-methylspiro[2H-indole-3,4'-oxane]-1-yl)-2-(trifluoromethyl)pyridine-3-carbonyl]amino]adamantane-2-carboxylic acid?
The IUPAC name of 2-[[6-(5-methylspiro[2H-indole-3,4'-oxane]-1-yl)-2-(trifluoromethyl)pyridine-3-carbonyl]amino]adamantane-2-carboxylic acid (CID 170415065) is 2-[[6-(5-methylspiro[2H-indole-3,4'-oxane]-1-yl)-2-(trifluoromethyl)pyridine-3-carbonyl]amino]adamantane-2-carboxylic acid.
What is the SMILES notation for 2-[[6-(5-methylspiro[2H-indole-3,4'-oxane]-1-yl)-2-(trifluoromethyl)pyridine-3-carbonyl]amino]adamantane-2-carboxylic acid?
The canonical SMILES for 2-[[6-(5-methylspiro[2H-indole-3,4'-oxane]-1-yl)-2-(trifluoromethyl)pyridine-3-carbonyl]amino]adamantane-2-carboxylic acid is Cc1ccc2c(c1)C1(CCOCC1)CN2c1ccc(C(=O)NC2(C(=O)O)C3CC4CC(C3)CC2C4)c(C(F)(F)F)n1.
What is the InChIKey of 2-[[6-(5-methylspiro[2H-indole-3,4'-oxane]-1-yl)-2-(trifluoromethyl)pyridine-3-carbonyl]amino]adamantane-2-carboxylic acid?
The InChIKey is ZPWPVXJELKBSCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34F3N3O4/c1-17-2-4-24-23(10-17)29(6-8-41-9-7-29)16-37(24)25-5-3-22(26(35-25)31(32,33)34)27(38)36-30(28(39)40)20-12-18-11-19(14-20)15-21(30)13-18/h2-5,10,18-21H,6-9,11-16H2,1H3,(H,36,38)(H,39,40).
What are the key properties of 2-[[6-(5-methylspiro[2H-indole-3,4'-oxane]-1-yl)-2-(trifluoromethyl)pyridine-3-carbonyl]amino]adamantane-2-carboxylic acid?
2-[[6-(5-methylspiro[2H-indole-3,4'-oxane]-1-yl)-2-(trifluoromethyl)pyridine-3-carbonyl]amino]adamantane-2-carboxylic acid has a molecular weight of 569.62 g/mol, XLogP of 5.62, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-(5-methylspiro[2H-indole-3,4'-oxane]-1-yl)-2-(trifluoromethyl)pyridine-3-carbonyl]amino]adamantane-2-carboxylic acid is sourced from PubChem (CID 170415065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).