3-(ethylamino)propanoic acid;3-[ethyl-[6-[[6-(2-propan-2-ylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]amino]propanoic acid;6-fluoro-N-[6-(2-propan-2-ylphenyl)-5-(trifluoromethyl)-2-pyridinyl]pyridine-2-sulfonamide

C50H55F7N8O8S2 — CID 164999956

IUPAC3-(ethylamino)propanoic acid;3-[ethyl-[6-[[6-(2-propan-2-ylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]amino]propanoic acid;6-fluoro-N-[6-(2-propan-2-ylphenyl)-5-(trifluoromethyl)-2-pyridinyl]pyridine-2-sulfonamide
SMILESCC(C)c1ccccc1-c1nc(NS(=O)(=O)c2cccc(F)n2)ccc1C(F)(F)F.CCN(CCC(=O)O)c1cccc(S(=O)(=O)Nc2ccc(C(F)(F)F)c(-c3ccccc3C(C)C)n2)n1.CCNCCC(=O)O
InChIInChI=1S/C25H27F3N4O4S.C20H17F4N3O2S.C5H11NO2/c1-4-32(15-14-23(33)34)21-10-7-11-22(30-21)37(35,36)31-20-13-12-19(25(26,27)28)24(29-20)18-9-6-5-8-17(18)16(2)3;1-12(2)13-6-3-4-7-14(13)19-15(20(22,23)24)10-11-17(26-19)27-30(28,29)18-9-5-8-16(21)25-18;1-2-6-4-3-5(7)8/h5-13,16H,4,14-15H2,1-3H3,(H,29,31)(H,33,34);3-12H,1-2H3,(H,26,27);6H,2-4H2,1H3,(H,7,8)
InChIKeyICMFVSGOJPSJDU-UHFFFAOYSA-N
MW1093.16 g/mol
LogP10.68
Rot. Bonds19

About 3-(ethylamino)propanoic acid;3-[ethyl-[6-[[6-(2-propan-2-ylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]amino]propanoic acid;6-fluoro-N-[6-(2-propan-2-ylphenyl)-5-(trifluoromethyl)-2-pyridinyl]pyridine-2-sulfonamide

3-(ethylamino)propanoic acid;3-[ethyl-[6-[[6-(2-propan-2-ylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]amino]propanoic acid;6-fluoro-N-[6-(2-propan-2-ylphenyl)-5-(trifluoromethyl)-2-pyridinyl]pyridine-2-sulfonamide (PubChem CID 164999956) has the molecular formula C50H55F7N8O8S2 and a molecular weight of 1093.16 g/mol. Its IUPAC name is 3-(ethylamino)propanoic acid;3-[ethyl-[6-[[6-(2-propan-2-ylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]amino]propanoic acid;6-fluoro-N-[6-(2-propan-2-ylphenyl)-5-(trifluoromethyl)-2-pyridinyl]pyridine-2-sulfonamide.

Molecular Properties

Compound Name3-(ethylamino)propanoic acid;3-[ethyl-[6-[[6-(2-propan-2-ylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]amino]propanoic acid;6-fluoro-N-[6-(2-propan-2-ylphenyl)-5-(trifluoromethyl)-2-pyridinyl]pyridine-2-sulfonamide
PubChem CID164999956
Molecular FormulaC50H55F7N8O8S2
Molecular Weight1093.16 g/mol
Exact Mass1092.35
IUPAC Name3-(ethylamino)propanoic acid;3-[ethyl-[6-[[6-(2-propan-2-ylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]amino]propanoic acid;6-fluoro-N-[6-(2-propan-2-ylphenyl)-5-(trifluoromethyl)-2-pyridinyl]pyridine-2-sulfonamide
SMILESCC(C)c1ccccc1-c1nc(NS(=O)(=O)c2cccc(F)n2)ccc1C(F)(F)F.CCN(CCC(=O)O)c1cccc(S(=O)(=O)Nc2ccc(C(F)(F)F)c(-c3ccccc3C(C)C)n2)n1.CCNCCC(=O)O
InChIInChI=1S/C25H27F3N4O4S.C20H17F4N3O2S.C5H11NO2/c1-4-32(15-14-23(33)34)21-10-7-11-22(30-21)37(35,36)31-20-13-12-19(25(26,27)28)24(29-20)18-9-6-5-8-17(18)16(2)3;1-12(2)13-6-3-4-7-14(13)19-15(20(22,23)24)10-11-17(26-19)27-30(28,29)18-9-5-8-16(21)25-18;1-2-6-4-3-5(7)8/h5-13,16H,4,14-15H2,1-3H3,(H,29,31)(H,33,34);3-12H,1-2H3,(H,26,27);6H,2-4H2,1H3,(H,7,8)
InChIKeyICMFVSGOJPSJDU-UHFFFAOYSA-N
XLogP10.68
TPSA233.77 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds19
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001093.16
LogP ≤ 510.68
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-(ethylamino)propanoic acid;3-[ethyl-[6-[[6-(2-propan-2-ylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]amino]propanoic acid;6-fluoro-N-[6-(2-propan-2-ylphenyl)-5-(trifluoromethyl)-2-pyridinyl]pyridine-2-sulfonamide with MolForge

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Launch Full Analysis

Related Compounds

N-[2-methyl-6-[(3S)-3-methylpiperazin-1-yl]-3-pyridinyl]-4-[(2S)-1,1,1-trifluoropropan-2-yl]benzenesulfonamide;N-[2-methyl-6-[(3R)-3-methylpiperazin-1-yl]-3-pyridinyl]-4-[(2R)-1,1,1-trifluoropropan-2-yl]benzenesulfonamide
CID 87553387
N-[2-methyl-6-(3-methylpiperazin-1-yl)-3-pyridinyl]-4-[(2R)-1,1,1-trifluoropropan-2-yl]benzenesulfonamide;N-[2-methyl-6-(3-methylpiperazin-1-yl)-3-pyridinyl]-4-[(2S)-1,1,1-trifluoropropan-2-yl]benzenesulfonamide
CID 87553388
4-Methyl-1-[6-[[6-(2-methylphenyl)-5-(trifluoromethyl)pyridin-2-yl]sulfamoyl]pyridin-2-yl]piperidine-4-carboxylic acid
CID 134306350
1-[6-[[6-(2-Ethylphenyl)-5-(trifluoromethyl)pyridin-2-yl]sulfamoyl]pyridin-2-yl]-4-propylpiperidine-4-carboxylic acid
CID 134306367
1-[6-[[6-(2-Methylphenyl)-5-(trifluoromethyl)pyridin-2-yl]sulfamoyl]pyridin-2-yl]azetidine-3-carboxylic acid
CID 134306388
(3S)-1-[6-[[6-(2-methylphenyl)-5-(trifluoromethyl)pyridin-2-yl]sulfamoyl]pyridin-2-yl]piperidine-3-carboxylic acid
CID 134306395
3-[[6-[[6-(2-Methylphenyl)-5-(trifluoromethyl)pyridin-2-yl]sulfamoyl]pyridin-2-yl]amino]cyclohexane-1-carboxylic acid
CID 134306409
1-[6-[[6-(2-Cyclobutylphenyl)-5-(trifluoromethyl)pyridin-2-yl]sulfamoyl]pyridin-2-yl]-3-methylpiperidine-3-carboxylic acid
CID 134306413
9-[6-[[6-(2-Methylphenyl)-5-(trifluoromethyl)pyridin-2-yl]sulfamoyl]pyridin-2-yl]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid
CID 134306424
(3S)-1-[6-[[6-(2-cyclobutylphenyl)-5-(trifluoromethyl)pyridin-2-yl]sulfamoyl]pyridin-2-yl]-3-methylpiperidine-3-carboxylic acid
CID 134306439
(3R)-1-[6-[[6-(5-fluoro-2-methylphenyl)-5-(trifluoromethyl)pyridin-2-yl]sulfamoyl]pyridin-2-yl]piperidine-3-carboxylic acid
CID 134306444
(3R)-1-[6-[[6-(2-methylphenyl)-5-(trifluoromethyl)pyridin-2-yl]sulfamoyl]pyridin-2-yl]pyrrolidine-3-carboxylic acid
CID 134306445

Frequently Asked Questions

What is the IUPAC name of 3-(ethylamino)propanoic acid;3-[ethyl-[6-[[6-(2-propan-2-ylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]amino]propanoic acid;6-fluoro-N-[6-(2-propan-2-ylphenyl)-5-(trifluoromethyl)-2-pyridinyl]pyridine-2-sulfonamide?
The IUPAC name of 3-(ethylamino)propanoic acid;3-[ethyl-[6-[[6-(2-propan-2-ylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]amino]propanoic acid;6-fluoro-N-[6-(2-propan-2-ylphenyl)-5-(trifluoromethyl)-2-pyridinyl]pyridine-2-sulfonamide (CID 164999956) is 3-(ethylamino)propanoic acid;3-[ethyl-[6-[[6-(2-propan-2-ylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]amino]propanoic acid;6-fluoro-N-[6-(2-propan-2-ylphenyl)-5-(trifluoromethyl)-2-pyridinyl]pyridine-2-sulfonamide.
What is the SMILES notation for 3-(ethylamino)propanoic acid;3-[ethyl-[6-[[6-(2-propan-2-ylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]amino]propanoic acid;6-fluoro-N-[6-(2-propan-2-ylphenyl)-5-(trifluoromethyl)-2-pyridinyl]pyridine-2-sulfonamide?
The canonical SMILES for 3-(ethylamino)propanoic acid;3-[ethyl-[6-[[6-(2-propan-2-ylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]amino]propanoic acid;6-fluoro-N-[6-(2-propan-2-ylphenyl)-5-(trifluoromethyl)-2-pyridinyl]pyridine-2-sulfonamide is CC(C)c1ccccc1-c1nc(NS(=O)(=O)c2cccc(F)n2)ccc1C(F)(F)F.CCN(CCC(=O)O)c1cccc(S(=O)(=O)Nc2ccc(C(F)(F)F)c(-c3ccccc3C(C)C)n2)n1.CCNCCC(=O)O.
What is the InChIKey of 3-(ethylamino)propanoic acid;3-[ethyl-[6-[[6-(2-propan-2-ylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]amino]propanoic acid;6-fluoro-N-[6-(2-propan-2-ylphenyl)-5-(trifluoromethyl)-2-pyridinyl]pyridine-2-sulfonamide?
The InChIKey is ICMFVSGOJPSJDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F3N4O4S.C20H17F4N3O2S.C5H11NO2/c1-4-32(15-14-23(33)34)21-10-7-11-22(30-21)37(35,36)31-20-13-12-19(25(26,27)28)24(29-20)18-9-6-5-8-17(18)16(2)3;1-12(2)13-6-3-4-7-14(13)19-15(20(22,23)24)10-11-17(26-19)27-30(28,29)18-9-5-8-16(21)25-18;1-2-6-4-3-5(7)8/h5-13,16H,4,14-15H2,1-3H3,(H,29,31)(H,33,34);3-12H,1-2H3,(H,26,27);6H,2-4H2,1H3,(H,7,8).
What are the key properties of 3-(ethylamino)propanoic acid;3-[ethyl-[6-[[6-(2-propan-2-ylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]amino]propanoic acid;6-fluoro-N-[6-(2-propan-2-ylphenyl)-5-(trifluoromethyl)-2-pyridinyl]pyridine-2-sulfonamide?
3-(ethylamino)propanoic acid;3-[ethyl-[6-[[6-(2-propan-2-ylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]amino]propanoic acid;6-fluoro-N-[6-(2-propan-2-ylphenyl)-5-(trifluoromethyl)-2-pyridinyl]pyridine-2-sulfonamide has a molecular weight of 1093.16 g/mol, XLogP of 10.68, 19 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(ethylamino)propanoic acid;3-[ethyl-[6-[[6-(2-propan-2-ylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]amino]propanoic acid;6-fluoro-N-[6-(2-propan-2-ylphenyl)-5-(trifluoromethyl)-2-pyridinyl]pyridine-2-sulfonamide is sourced from PubChem (CID 164999956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).