6-amino-2-[4-(trifluoromethyl)phenyl]-3H-isoindol-1-one;bis(6-[2-[2-(difluoromethyl)-5-(4-fluoro-4-methyl-3-oxopentyl)-3-pyridinyl]-2-oxoethyl]-2-[3-(trifluoromethyl)phenyl]-3H-isoindol-1-one);2-(1-fluoroethyl)-5-[[(2-fluoro-2-methylpropanoyl)amino]methyl]pyridine-3-carboxylic acid

C86H75F17N8O10 — CID 158863271

IUPAC6-amino-2-[4-(trifluoromethyl)phenyl]-3H-isoindol-1-one;bis(6-[2-[2-(difluoromethyl)-5-(4-fluoro-4-methyl-3-oxopentyl)-3-pyridinyl]-2-oxoethyl]-2-[3-(trifluoromethyl)phenyl]-3H-isoindol-1-one);2-(1-fluoroethyl)-5-[[(2-fluoro-2-methylpropanoyl)amino]methyl]pyridine-3-carboxylic acid
SMILESCC(C)(F)C(=O)CCc1cnc(C(F)F)c(C(=O)Cc2ccc3c(c2)C(=O)N(c2cccc(C(F)(F)F)c2)C3)c1.CC(C)(F)C(=O)CCc1cnc(C(F)F)c(C(=O)Cc2ccc3c(c2)C(=O)N(c2cccc(C(F)(F)F)c2)C3)c1.CC(F)c1ncc(CNC(=O)C(C)(C)F)cc1C(=O)O.Nc1ccc2c(c1)C(=O)N(c1ccc(C(F)(F)F)cc1)C2
InChIInChI=1S/2C29H24F6N2O3.C15H11F3N2O.C13H16F2N2O3/c2*1-28(2,32)24(39)9-7-17-11-22(25(26(30)31)36-14-17)23(38)12-16-6-8-18-15-37(27(40)21(18)10-16)20-5-3-4-19(13-20)29(33,34)35;16-15(17,18)10-2-5-12(6-3-10)20-8-9-1-4-11(19)7-13(9)14(20)21;1-7(14)10-9(11(18)19)4-8(5-16-10)6-17-12(20)13(2,3)15/h2*3-6,8,10-11,13-14,26H,7,9,12,15H2,1-2H3;1-7H,8,19H2;4-5,7H,6H2,1-3H3,(H,17,20)(H,18,19)
InChIKeyJAXIODYBBHASRA-UHFFFAOYSA-N
MW1703.56 g/mol
LogP19.37
Rot. Bonds24

About 6-amino-2-[4-(trifluoromethyl)phenyl]-3H-isoindol-1-one;bis(6-[2-[2-(difluoromethyl)-5-(4-fluoro-4-methyl-3-oxopentyl)-3-pyridinyl]-2-oxoethyl]-2-[3-(trifluoromethyl)phenyl]-3H-isoindol-1-one);2-(1-fluoroethyl)-5-[[(2-fluoro-2-methylpropanoyl)amino]methyl]pyridine-3-carboxylic acid

6-amino-2-[4-(trifluoromethyl)phenyl]-3H-isoindol-1-one;bis(6-[2-[2-(difluoromethyl)-5-(4-fluoro-4-methyl-3-oxopentyl)-3-pyridinyl]-2-oxoethyl]-2-[3-(trifluoromethyl)phenyl]-3H-isoindol-1-one);2-(1-fluoroethyl)-5-[[(2-fluoro-2-methylpropanoyl)amino]methyl]pyridine-3-carboxylic acid (PubChem CID 158863271) has the molecular formula C86H75F17N8O10 and a molecular weight of 1703.56 g/mol. Its IUPAC name is 6-amino-2-[4-(trifluoromethyl)phenyl]-3H-isoindol-1-one;bis(6-[2-[2-(difluoromethyl)-5-(4-fluoro-4-methyl-3-oxopentyl)-3-pyridinyl]-2-oxoethyl]-2-[3-(trifluoromethyl)phenyl]-3H-isoindol-1-one);2-(1-fluoroethyl)-5-[[(2-fluoro-2-methylpropanoyl)amino]methyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-amino-2-[4-(trifluoromethyl)phenyl]-3H-isoindol-1-one;bis(6-[2-[2-(difluoromethyl)-5-(4-fluoro-4-methyl-3-oxopentyl)-3-pyridinyl]-2-oxoethyl]-2-[3-(trifluoromethyl)phenyl]-3H-isoindol-1-one);2-(1-fluoroethyl)-5-[[(2-fluoro-2-methylpropanoyl)amino]methyl]pyridine-3-carboxylic acid
PubChem CID158863271
Molecular FormulaC86H75F17N8O10
Molecular Weight1703.56 g/mol
Exact Mass1702.53
IUPAC Name6-amino-2-[4-(trifluoromethyl)phenyl]-3H-isoindol-1-one;bis(6-[2-[2-(difluoromethyl)-5-(4-fluoro-4-methyl-3-oxopentyl)-3-pyridinyl]-2-oxoethyl]-2-[3-(trifluoromethyl)phenyl]-3H-isoindol-1-one);2-(1-fluoroethyl)-5-[[(2-fluoro-2-methylpropanoyl)amino]methyl]pyridine-3-carboxylic acid
SMILESCC(C)(F)C(=O)CCc1cnc(C(F)F)c(C(=O)Cc2ccc3c(c2)C(=O)N(c2cccc(C(F)(F)F)c2)C3)c1.CC(C)(F)C(=O)CCc1cnc(C(F)F)c(C(=O)Cc2ccc3c(c2)C(=O)N(c2cccc(C(F)(F)F)c2)C3)c1.CC(F)c1ncc(CNC(=O)C(C)(C)F)cc1C(=O)O.Nc1ccc2c(c1)C(=O)N(c1ccc(C(F)(F)F)cc1)C2
InChIInChI=1S/2C29H24F6N2O3.C15H11F3N2O.C13H16F2N2O3/c2*1-28(2,32)24(39)9-7-17-11-22(25(26(30)31)36-14-17)23(38)12-16-6-8-18-15-37(27(40)21(18)10-16)20-5-3-4-19(13-20)29(33,34)35;16-15(17,18)10-2-5-12(6-3-10)20-8-9-1-4-11(19)7-13(9)14(20)21;1-7(14)10-9(11(18)19)4-8(5-16-10)6-17-12(20)13(2,3)15/h2*3-6,8,10-11,13-14,26H,7,9,12,15H2,1-2H3;1-7H,8,19H2;4-5,7H,6H2,1-3H3,(H,17,20)(H,18,19)
InChIKeyJAXIODYBBHASRA-UHFFFAOYSA-N
XLogP19.37
TPSA260.30 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds24
Heavy Atoms121
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001703.56
LogP ≤ 519.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 6-amino-2-[4-(trifluoromethyl)phenyl]-3H-isoindol-1-one;bis(6-[2-[2-(difluoromethyl)-5-(4-fluoro-4-methyl-3-oxopentyl)-3-pyridinyl]-2-oxoethyl]-2-[3-(trifluoromethyl)phenyl]-3H-isoindol-1-one);2-(1-fluoroethyl)-5-[[(2-fluoro-2-methylpropanoyl)amino]methyl]pyridine-3-carboxylic acid with MolForge

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Related Compounds

1-(3-((4-(Piperidin-1-yl)-2-(4-((3-(trifluoromethyl)benzyl)carbamoyl)pyridin-2-yl)phenyl)carbamoyl)benzyl)-1H-indole-4-carboxylic acid
CID 66588121
2,4-dimethyl-1-[[2-oxo-4-[3-(trifluoromethyl)phenyl]-1H-indol-3-ylidene]methyl]pyrrole-3-carboxylic acid;3-[[3-[(3S,5R)-3,5-dimethylpiperazine-1-carbonyl]-5-methyl-1H-pyrrol-2-yl]methylidene]-4-[2-(trifluoromethyl)phenyl]-1H-indol-2-one
CID 88039506
5-(4-benzylpiperidine-1-carbonyl)-1H-indole-3-carboxylic acid;1-[5-(4-benzylpiperidine-1-carbonyl)-1H-indol-3-yl]-2,2,2-trifluoroethanone;5-(4-benzylpiperidine-1-carbonyl)-N-methylidene-1H-indole-3-carboxamide;(4-benzylpiperidin-1-yl)-(1H-indol-5-yl)methanone
CID 91147509
5-(4-benzylpiperidine-1-carbonyl)-1H-indole-3-carboxylic acid;1-[5-(4-benzylpiperidine-1-carbonyl)-1H-indol-3-yl]ethanone;1-[5-(4-benzylpiperidine-1-carbonyl)-1H-indol-3-yl]-2,2,2-trifluoroethanone;(4-benzylpiperidin-1-yl)-(1H-indol-5-yl)methanone
CID 157792691
2-(difluoromethyl)-5-[[(2-fluoro-2-methylpropanoyl)amino]methyl]pyridine-3-carboxylic acid;bis(N-[[6-(difluoromethyl)-5-[2-[2-[4-(trifluoromethyl)phenyl]-1,3-dihydroisoindol-5-yl]acetyl]-3-pyridinyl]methyl]-2-fluoro-2-methylpropanamide);2-[4-(trifluoromethyl)phenyl]-1,3-dihydroisoindol-5-amine
CID 157916508
2-(difluoromethyl)-5-[[(2-fluoro-2-methylpropanoyl)amino]methyl]pyridine-3-carboxylic acid;N-[[6-(difluoromethyl)-5-[2-[1-(2-methoxyethyl)-2-[4-(trifluoromethyl)phenyl]indol-5-yl]acetyl]-3-pyridinyl]methyl]-2-fluoro-2-methylpropanamide;1-iodo-4-(trifluoromethyl)benzene;1-(2-methoxyethyl)-5-nitroindole;1-(2-methoxyethyl)-5-nitro-2-[4-(trifluoromethyl)phenyl]indole;bis(1-(2-methoxyethyl)-2-[4-(trifluoromethyl)phenyl]indol-5-amine)
CID 157924951
1-amino-5,5,5-trifluoropentan-2-one;methyl 5-[5-[3-methyl-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]indolizine-8-carboxylate;5-[5-[3-methyl-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]indolizine-8-carboxylic acid;5-[5-[3-methyl-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(5,5,5-trifluoro-2-oxopentyl)indolizine-8-carboxamide
CID 158080984
N-(4-acetylphenyl)-2,5-dimethyl-1-(2-piperidin-1-ylethyl)pyrrole-3-carboxamide;1-(1-azabicyclo[2.2.2]octan-3-yl)-2,5-dimethyl-N-[4-methyl-3-(trifluoromethyl)phenyl]pyrrole-3-carboxamide;3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]-2-[1-[2-(dimethylamino)-2-oxoethyl]pyrrol-3-yl]indole-6-carboxylic acid;1-[2-(dimethylamino)ethyl]-N-(2-fluoro-4-methylphenyl)-2,5-dimethylpyrrole-3-carboxamide
CID 158162396
2-(difluoromethyl)-5-[[(2-fluoro-2-methylpropanoyl)amino]methyl]pyridine-3-carboxylic acid;bis(N-[[6-(difluoromethyl)-5-[2-[1-methyl-2-[4-(trifluoromethyl)phenyl]indol-5-yl]acetyl]-3-pyridinyl]methyl]-2-fluoro-2-methylpropanamide);1-methyl-2-[4-(trifluoromethyl)phenyl]indol-5-amine
CID 158388788
2-(difluoromethyl)-5-[(2-methylpropanoylamino)methyl]pyridine-3-carboxylic acid;bis(N-[[6-(difluoromethyl)-5-[2-[1-methyl-2-[4-(trifluoromethyl)phenyl]indol-5-yl]acetyl]-3-pyridinyl]methyl]-2-methylpropanamide);1-iodo-4-(trifluoromethyl)benzene;1-methyl-5-nitroindole;1-methyl-5-nitro-2-[4-(trifluoromethyl)phenyl]indole;bis(1-methyl-2-[4-(trifluoromethyl)phenyl]indol-5-amine)
CID 158468212
2-(difluoromethyl)-5-[[(2-fluoro-2-methylpropanoyl)amino]methyl]pyridine-3-carboxylic acid;N-[[6-(difluoromethyl)-5-[2-[1-(oxolan-3-yl)-2-[4-(trifluoromethyl)phenyl]indol-5-yl]acetyl]-3-pyridinyl]methyl]-2-fluoro-2-methylpropanamide;bis(1-(oxolan-3-yl)-2-[4-(trifluoromethyl)phenyl]indol-5-amine)
CID 158969064
3-[7-(8-aminooctyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;4-[3-(cyclopropylcarbamoyl)-4-(methylamino)-7-(trifluoromethyl)quinolin-6-yl]-2-fluorobenzoic acid;N-cyclopropyl-6-[4-[8-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]octylcarbamoyl]-3-fluorophenyl]-4-(methylamino)-7-(trifluoromethyl)quinoline-3-carboxamide;deuterio(fluoro)methane;methane
CID 160628262

Frequently Asked Questions

What is the IUPAC name of 6-amino-2-[4-(trifluoromethyl)phenyl]-3H-isoindol-1-one;bis(6-[2-[2-(difluoromethyl)-5-(4-fluoro-4-methyl-3-oxopentyl)-3-pyridinyl]-2-oxoethyl]-2-[3-(trifluoromethyl)phenyl]-3H-isoindol-1-one);2-(1-fluoroethyl)-5-[[(2-fluoro-2-methylpropanoyl)amino]methyl]pyridine-3-carboxylic acid?
The IUPAC name of 6-amino-2-[4-(trifluoromethyl)phenyl]-3H-isoindol-1-one;bis(6-[2-[2-(difluoromethyl)-5-(4-fluoro-4-methyl-3-oxopentyl)-3-pyridinyl]-2-oxoethyl]-2-[3-(trifluoromethyl)phenyl]-3H-isoindol-1-one);2-(1-fluoroethyl)-5-[[(2-fluoro-2-methylpropanoyl)amino]methyl]pyridine-3-carboxylic acid (CID 158863271) is 6-amino-2-[4-(trifluoromethyl)phenyl]-3H-isoindol-1-one;bis(6-[2-[2-(difluoromethyl)-5-(4-fluoro-4-methyl-3-oxopentyl)-3-pyridinyl]-2-oxoethyl]-2-[3-(trifluoromethyl)phenyl]-3H-isoindol-1-one);2-(1-fluoroethyl)-5-[[(2-fluoro-2-methylpropanoyl)amino]methyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 6-amino-2-[4-(trifluoromethyl)phenyl]-3H-isoindol-1-one;bis(6-[2-[2-(difluoromethyl)-5-(4-fluoro-4-methyl-3-oxopentyl)-3-pyridinyl]-2-oxoethyl]-2-[3-(trifluoromethyl)phenyl]-3H-isoindol-1-one);2-(1-fluoroethyl)-5-[[(2-fluoro-2-methylpropanoyl)amino]methyl]pyridine-3-carboxylic acid?
The canonical SMILES for 6-amino-2-[4-(trifluoromethyl)phenyl]-3H-isoindol-1-one;bis(6-[2-[2-(difluoromethyl)-5-(4-fluoro-4-methyl-3-oxopentyl)-3-pyridinyl]-2-oxoethyl]-2-[3-(trifluoromethyl)phenyl]-3H-isoindol-1-one);2-(1-fluoroethyl)-5-[[(2-fluoro-2-methylpropanoyl)amino]methyl]pyridine-3-carboxylic acid is CC(C)(F)C(=O)CCc1cnc(C(F)F)c(C(=O)Cc2ccc3c(c2)C(=O)N(c2cccc(C(F)(F)F)c2)C3)c1.CC(C)(F)C(=O)CCc1cnc(C(F)F)c(C(=O)Cc2ccc3c(c2)C(=O)N(c2cccc(C(F)(F)F)c2)C3)c1.CC(F)c1ncc(CNC(=O)C(C)(C)F)cc1C(=O)O.Nc1ccc2c(c1)C(=O)N(c1ccc(C(F)(F)F)cc1)C2.
What is the InChIKey of 6-amino-2-[4-(trifluoromethyl)phenyl]-3H-isoindol-1-one;bis(6-[2-[2-(difluoromethyl)-5-(4-fluoro-4-methyl-3-oxopentyl)-3-pyridinyl]-2-oxoethyl]-2-[3-(trifluoromethyl)phenyl]-3H-isoindol-1-one);2-(1-fluoroethyl)-5-[[(2-fluoro-2-methylpropanoyl)amino]methyl]pyridine-3-carboxylic acid?
The InChIKey is JAXIODYBBHASRA-UHFFFAOYSA-N. The full InChI is InChI=1S/2C29H24F6N2O3.C15H11F3N2O.C13H16F2N2O3/c2*1-28(2,32)24(39)9-7-17-11-22(25(26(30)31)36-14-17)23(38)12-16-6-8-18-15-37(27(40)21(18)10-16)20-5-3-4-19(13-20)29(33,34)35;16-15(17,18)10-2-5-12(6-3-10)20-8-9-1-4-11(19)7-13(9)14(20)21;1-7(14)10-9(11(18)19)4-8(5-16-10)6-17-12(20)13(2,3)15/h2*3-6,8,10-11,13-14,26H,7,9,12,15H2,1-2H3;1-7H,8,19H2;4-5,7H,6H2,1-3H3,(H,17,20)(H,18,19).
What are the key properties of 6-amino-2-[4-(trifluoromethyl)phenyl]-3H-isoindol-1-one;bis(6-[2-[2-(difluoromethyl)-5-(4-fluoro-4-methyl-3-oxopentyl)-3-pyridinyl]-2-oxoethyl]-2-[3-(trifluoromethyl)phenyl]-3H-isoindol-1-one);2-(1-fluoroethyl)-5-[[(2-fluoro-2-methylpropanoyl)amino]methyl]pyridine-3-carboxylic acid?
6-amino-2-[4-(trifluoromethyl)phenyl]-3H-isoindol-1-one;bis(6-[2-[2-(difluoromethyl)-5-(4-fluoro-4-methyl-3-oxopentyl)-3-pyridinyl]-2-oxoethyl]-2-[3-(trifluoromethyl)phenyl]-3H-isoindol-1-one);2-(1-fluoroethyl)-5-[[(2-fluoro-2-methylpropanoyl)amino]methyl]pyridine-3-carboxylic acid has a molecular weight of 1703.56 g/mol, XLogP of 19.37, 24 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-[4-(trifluoromethyl)phenyl]-3H-isoindol-1-one;bis(6-[2-[2-(difluoromethyl)-5-(4-fluoro-4-methyl-3-oxopentyl)-3-pyridinyl]-2-oxoethyl]-2-[3-(trifluoromethyl)phenyl]-3H-isoindol-1-one);2-(1-fluoroethyl)-5-[[(2-fluoro-2-methylpropanoyl)amino]methyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 158863271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).