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)

C134H115F24IN16O11 — CID 158468212

IUPAC2-(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)
SMILESCC(C)C(=O)NCc1cnc(C(F)F)c(C(=O)Cc2ccc3c(c2)cc(-c2ccc(C(F)(F)F)cc2)n3C)c1.CC(C)C(=O)NCc1cnc(C(F)F)c(C(=O)Cc2ccc3c(c2)cc(-c2ccc(C(F)(F)F)cc2)n3C)c1.CC(C)C(=O)NCc1cnc(C(F)F)c(C(=O)O)c1.Cn1c(-c2ccc(C(F)(F)F)cc2)cc2cc(N)ccc21.Cn1c(-c2ccc(C(F)(F)F)cc2)cc2cc(N)ccc21.Cn1c(-c2ccc(C(F)(F)F)cc2)cc2cc([N+](=O)[O-])ccc21.Cn1ccc2cc([N+](=O)[O-])ccc21.FC(F)(F)c1ccc(I)cc1
InChIInChI=1S/2C29H26F5N3O2.C16H11F3N2O2.2C16H13F3N2.C12H14F2N2O3.C9H8N2O2.C7H4F3I/c2*1-16(2)28(39)36-15-18-11-22(26(27(30)31)35-14-18)25(38)12-17-4-9-23-20(10-17)13-24(37(23)3)19-5-7-21(8-6-19)29(32,33)34;1-20-14-7-6-13(21(22)23)8-11(14)9-15(20)10-2-4-12(5-3-10)16(17,18)19;2*1-21-14-7-6-13(20)8-11(14)9-15(21)10-2-4-12(5-3-10)16(17,18)19;1-6(2)11(17)16-5-7-3-8(12(18)19)9(10(13)14)15-4-7;1-10-5-4-7-6-8(11(12)13)2-3-9(7)10;8-7(9,10)5-1-3-6(11)4-2-5/h2*4-11,13-14,16,27H,12,15H2,1-3H3,(H,36,39);2-9H,1H3;2*2-9H,20H2,1H3;3-4,6,10H,5H2,1-2H3,(H,16,17)(H,18,19);2-6H,1H3;1-4H
InChIKeyHGAHFUZAMWOFGR-UHFFFAOYSA-N
MW2708.35 g/mol
LogP34.84
Rot. Bonds26

About 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)

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) (PubChem CID 158468212) has the molecular formula C134H115F24IN16O11 and a molecular weight of 2708.35 g/mol. Its IUPAC name is 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).

Molecular Properties

Compound Name2-(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)
PubChem CID158468212
Molecular FormulaC134H115F24IN16O11
Molecular Weight2708.35 g/mol
Exact Mass2706.76
IUPAC Name2-(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)
SMILESCC(C)C(=O)NCc1cnc(C(F)F)c(C(=O)Cc2ccc3c(c2)cc(-c2ccc(C(F)(F)F)cc2)n3C)c1.CC(C)C(=O)NCc1cnc(C(F)F)c(C(=O)Cc2ccc3c(c2)cc(-c2ccc(C(F)(F)F)cc2)n3C)c1.CC(C)C(=O)NCc1cnc(C(F)F)c(C(=O)O)c1.Cn1c(-c2ccc(C(F)(F)F)cc2)cc2cc(N)ccc21.Cn1c(-c2ccc(C(F)(F)F)cc2)cc2cc(N)ccc21.Cn1c(-c2ccc(C(F)(F)F)cc2)cc2cc([N+](=O)[O-])ccc21.Cn1ccc2cc([N+](=O)[O-])ccc21.FC(F)(F)c1ccc(I)cc1
InChIInChI=1S/2C29H26F5N3O2.C16H11F3N2O2.2C16H13F3N2.C12H14F2N2O3.C9H8N2O2.C7H4F3I/c2*1-16(2)28(39)36-15-18-11-22(26(27(30)31)35-14-18)25(38)12-17-4-9-23-20(10-17)13-24(37(23)3)19-5-7-21(8-6-19)29(32,33)34;1-20-14-7-6-13(21(22)23)8-11(14)9-15(20)10-2-4-12(5-3-10)16(17,18)19;2*1-21-14-7-6-13(20)8-11(14)9-15(21)10-2-4-12(5-3-10)16(17,18)19;1-6(2)11(17)16-5-7-3-8(12(18)19)9(10(13)14)15-4-7;1-10-5-4-7-6-8(11(12)13)2-3-9(7)10;8-7(9,10)5-1-3-6(11)4-2-5/h2*4-11,13-14,16,27H,12,15H2,1-3H3,(H,36,39);2-9H,1H3;2*2-9H,20H2,1H3;3-4,6,10H,5H2,1-2H3,(H,16,17)(H,18,19);2-6H,1H3;1-4H
InChIKeyHGAHFUZAMWOFGR-UHFFFAOYSA-N
XLogP34.84
TPSA365.31 Ų
H-Bond Donors6
H-Bond Acceptors21
Rotatable Bonds26
Heavy Atoms186
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002708.35
LogP ≤ 534.84
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 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) with MolForge

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Related Compounds

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
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
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
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
1-chloro-4-iodobenzene;2-(4-chlorophenyl)-5-nitro-1-[(3S)-oxolan-3-yl]indole;bis(2-(4-chlorophenyl)-1-[(3S)-oxolan-3-yl]indol-5-amine);1-[5-[2-[2-(4-chlorophenyl)-1-[(3S)-oxolan-3-yl]indol-5-yl]acetyl]-6-(difluoromethyl)-3-pyridinyl]-4-fluoro-4-methylpentan-3-one;2-(difluoromethyl)-5-[(2,2-difluoropropanoylamino)methyl]pyridine-3-carboxylic acid;5-nitro-1-[(3S)-oxolan-3-yl]indole
CID 159578502
2-(difluoromethyl)-5-[(2-methylpropanoylamino)methyl]pyridine-3-carboxylic acid;N-[[6-(difluoromethyl)-5-[2-[2-[4-(trifluoromethyl)phenyl]indazol-5-yl]acetyl]-3-pyridinyl]methyl]-2-methylpropanamide;2-nitrobenzaldehyde;N-[(2-nitrophenyl)methyl]-4-(trifluoromethyl)aniline;5-nitro-2-[4-(trifluoromethyl)phenyl]indazole;4-(trifluoromethyl)aniline;bis(2-[4-(trifluoromethyl)phenyl]indazol-5-amine);2-[4-(trifluoromethyl)phenyl]indazole
CID 159777869
Bis(2-(difluoromethyl)-5-[(2-methylpropanoylamino)methyl]pyridine-3-carbonyl chloride);2-(difluoromethyl)-5-[(2-methylpropanoylamino)methyl]pyridine-3-carboxylic acid;1-ethyl-5-nitroindole;1-ethyl-5-nitro-2-[4-(trifluoromethyl)phenyl]indole;bis(1-ethyl-2-[4-(trifluoromethyl)phenyl]indol-5-amine);1-iodo-4-(trifluoromethyl)benzene
CID 159890295
2-(difluoromethyl)-5-[(2-methylpropanoylamino)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-methylpropanamide);2-[4-(trifluoromethyl)phenyl]-1,3-dihydroisoindol-5-amine
CID 160665280

Frequently Asked Questions

What is the IUPAC name of 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)?
The IUPAC name of 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) is 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).
What is the SMILES notation for 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)?
The canonical SMILES for 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) is CC(C)C(=O)NCc1cnc(C(F)F)c(C(=O)Cc2ccc3c(c2)cc(-c2ccc(C(F)(F)F)cc2)n3C)c1.CC(C)C(=O)NCc1cnc(C(F)F)c(C(=O)Cc2ccc3c(c2)cc(-c2ccc(C(F)(F)F)cc2)n3C)c1.CC(C)C(=O)NCc1cnc(C(F)F)c(C(=O)O)c1.Cn1c(-c2ccc(C(F)(F)F)cc2)cc2cc(N)ccc21.Cn1c(-c2ccc(C(F)(F)F)cc2)cc2cc(N)ccc21.Cn1c(-c2ccc(C(F)(F)F)cc2)cc2cc([N+](=O)[O-])ccc21.Cn1ccc2cc([N+](=O)[O-])ccc21.FC(F)(F)c1ccc(I)cc1.
What is the InChIKey of 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)?
The InChIKey is HGAHFUZAMWOFGR-UHFFFAOYSA-N. The full InChI is InChI=1S/2C29H26F5N3O2.C16H11F3N2O2.2C16H13F3N2.C12H14F2N2O3.C9H8N2O2.C7H4F3I/c2*1-16(2)28(39)36-15-18-11-22(26(27(30)31)35-14-18)25(38)12-17-4-9-23-20(10-17)13-24(37(23)3)19-5-7-21(8-6-19)29(32,33)34;1-20-14-7-6-13(21(22)23)8-11(14)9-15(20)10-2-4-12(5-3-10)16(17,18)19;2*1-21-14-7-6-13(20)8-11(14)9-15(21)10-2-4-12(5-3-10)16(17,18)19;1-6(2)11(17)16-5-7-3-8(12(18)19)9(10(13)14)15-4-7;1-10-5-4-7-6-8(11(12)13)2-3-9(7)10;8-7(9,10)5-1-3-6(11)4-2-5/h2*4-11,13-14,16,27H,12,15H2,1-3H3,(H,36,39);2-9H,1H3;2*2-9H,20H2,1H3;3-4,6,10H,5H2,1-2H3,(H,16,17)(H,18,19);2-6H,1H3;1-4H.
What are the key properties of 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)?
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) has a molecular weight of 2708.35 g/mol, XLogP of 34.84, 26 rotatable bonds, 6 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 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) is sourced from PubChem (CID 158468212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).