5-bromo-N-(3-methylphenyl)pyridine-3-carboxamide;5-bromopyridine-3-carboxylic acid;ethyl prop-2-enoate;ethyl (E)-3-[5-[[3-(trifluoromethyl)phenyl]carbamoyl]-3-pyridinyl]prop-2-enoate;3-methylaniline;(E)-3-[5-[[3-(trifluoromethyl)phenyl]carbamoyl]-3-pyridinyl]prop-2-enoic acid

C65H58Br2F6N8O11 — CID 159860628

IUPAC5-bromo-N-(3-methylphenyl)pyridine-3-carboxamide;5-bromopyridine-3-carboxylic acid;ethyl prop-2-enoate;ethyl (E)-3-[5-[[3-(trifluoromethyl)phenyl]carbamoyl]-3-pyridinyl]prop-2-enoate;3-methylaniline;(E)-3-[5-[[3-(trifluoromethyl)phenyl]carbamoyl]-3-pyridinyl]prop-2-enoic acid
SMILESC=CC(=O)OCC.CCOC(=O)/C=C/c1cncc(C(=O)Nc2cccc(C(F)(F)F)c2)c1.Cc1cccc(N)c1.Cc1cccc(NC(=O)c2cncc(Br)c2)c1.O=C(O)/C=C/c1cncc(C(=O)Nc2cccc(C(F)(F)F)c2)c1.O=C(O)c1cncc(Br)c1
InChIInChI=1S/C18H15F3N2O3.C16H11F3N2O3.C13H11BrN2O.C7H9N.C6H4BrNO2.C5H8O2/c1-2-26-16(24)7-6-12-8-13(11-22-10-12)17(25)23-15-5-3-4-14(9-15)18(19,20)21;17-16(18,19)12-2-1-3-13(7-12)21-15(24)11-6-10(8-20-9-11)4-5-14(22)23;1-9-3-2-4-12(5-9)16-13(17)10-6-11(14)8-15-7-10;1-6-3-2-4-7(8)5-6;7-5-1-4(6(9)10)2-8-3-5;1-3-5(6)7-4-2/h3-11H,2H2,1H3,(H,23,25);1-9H,(H,21,24)(H,22,23);2-8H,1H3,(H,16,17);2-5H,8H2,1H3;1-3H,(H,9,10);3H,1,4H2,2H3/b7-6+;5-4+;;;;
InChIKeyNRCBVDPGNOATPD-NQWOLIMSSA-N
MW1401.02 g/mol
LogP14.64
Rot. Bonds14

About 5-bromo-N-(3-methylphenyl)pyridine-3-carboxamide;5-bromopyridine-3-carboxylic acid;ethyl prop-2-enoate;ethyl (E)-3-[5-[[3-(trifluoromethyl)phenyl]carbamoyl]-3-pyridinyl]prop-2-enoate;3-methylaniline;(E)-3-[5-[[3-(trifluoromethyl)phenyl]carbamoyl]-3-pyridinyl]prop-2-enoic acid

5-bromo-N-(3-methylphenyl)pyridine-3-carboxamide;5-bromopyridine-3-carboxylic acid;ethyl prop-2-enoate;ethyl (E)-3-[5-[[3-(trifluoromethyl)phenyl]carbamoyl]-3-pyridinyl]prop-2-enoate;3-methylaniline;(E)-3-[5-[[3-(trifluoromethyl)phenyl]carbamoyl]-3-pyridinyl]prop-2-enoic acid (PubChem CID 159860628) has the molecular formula C65H58Br2F6N8O11 and a molecular weight of 1401.02 g/mol. Its IUPAC name is 5-bromo-N-(3-methylphenyl)pyridine-3-carboxamide;5-bromopyridine-3-carboxylic acid;ethyl prop-2-enoate;ethyl (E)-3-[5-[[3-(trifluoromethyl)phenyl]carbamoyl]-3-pyridinyl]prop-2-enoate;3-methylaniline;(E)-3-[5-[[3-(trifluoromethyl)phenyl]carbamoyl]-3-pyridinyl]prop-2-enoic acid.

Molecular Properties

Compound Name5-bromo-N-(3-methylphenyl)pyridine-3-carboxamide;5-bromopyridine-3-carboxylic acid;ethyl prop-2-enoate;ethyl (E)-3-[5-[[3-(trifluoromethyl)phenyl]carbamoyl]-3-pyridinyl]prop-2-enoate;3-methylaniline;(E)-3-[5-[[3-(trifluoromethyl)phenyl]carbamoyl]-3-pyridinyl]prop-2-enoic acid
PubChem CID159860628
Molecular FormulaC65H58Br2F6N8O11
Molecular Weight1401.02 g/mol
Exact Mass1398.25
IUPAC Name5-bromo-N-(3-methylphenyl)pyridine-3-carboxamide;5-bromopyridine-3-carboxylic acid;ethyl prop-2-enoate;ethyl (E)-3-[5-[[3-(trifluoromethyl)phenyl]carbamoyl]-3-pyridinyl]prop-2-enoate;3-methylaniline;(E)-3-[5-[[3-(trifluoromethyl)phenyl]carbamoyl]-3-pyridinyl]prop-2-enoic acid
SMILESC=CC(=O)OCC.CCOC(=O)/C=C/c1cncc(C(=O)Nc2cccc(C(F)(F)F)c2)c1.Cc1cccc(N)c1.Cc1cccc(NC(=O)c2cncc(Br)c2)c1.O=C(O)/C=C/c1cncc(C(=O)Nc2cccc(C(F)(F)F)c2)c1.O=C(O)c1cncc(Br)c1
InChIInChI=1S/C18H15F3N2O3.C16H11F3N2O3.C13H11BrN2O.C7H9N.C6H4BrNO2.C5H8O2/c1-2-26-16(24)7-6-12-8-13(11-22-10-12)17(25)23-15-5-3-4-14(9-15)18(19,20)21;17-16(18,19)12-2-1-3-13(7-12)21-15(24)11-6-10(8-20-9-11)4-5-14(22)23;1-9-3-2-4-12(5-9)16-13(17)10-6-11(14)8-15-7-10;1-6-3-2-4-7(8)5-6;7-5-1-4(6(9)10)2-8-3-5;1-3-5(6)7-4-2/h3-11H,2H2,1H3,(H,23,25);1-9H,(H,21,24)(H,22,23);2-8H,1H3,(H,16,17);2-5H,8H2,1H3;1-3H,(H,9,10);3H,1,4H2,2H3/b7-6+;5-4+;;;;
InChIKeyNRCBVDPGNOATPD-NQWOLIMSSA-N
XLogP14.64
TPSA292.08 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms92
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001401.02
LogP ≤ 514.64
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-bromo-N-[3-(trifluoromethyl)phenyl]pyridin-2-amine;3-ethyl-N-[3-(trifluoromethyl)phenyl]pyridin-2-amine;2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylic acid;N-[2-[3-(trifluoromethyl)anilino]-3-pyridinyl]propanamide;1-[2-[3-(trifluoromethyl)anilino]-3-pyridinyl]propan-1-one;2-N-[3-(trifluoromethyl)phenyl]pyridine-2,3-diamine
CID 158290343
acetic acid;dimethyl 5-bromobenzene-1,3-dicarboxylate;dimethyl 5-[(E)-2-pyridin-4-ylethenyl]benzene-1,3-dicarboxylate;4-ethenylpyridine;palladium;5-[(E)-2-pyridin-4-ylethenyl]benzene-1,3-dicarboxylic acid;5-[(E)-2-pyridin-4-ylethenyl]-1-N,3-N-bis[3-(trifluoromethyl)phenyl]benzene-1,3-dicarboxamide;3-(trifluoromethyl)aniline
CID 159003661
sodium;ethyl 5-aminopyridine-3-carboxylate;bis(ethyl 5-[[(E)-3-[3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]prop-2-enoyl]amino]pyridine-3-carboxylate);(E)-3-[3-[(3-methylbenzoyl)amino]phenyl]prop-2-enoic acid;5-[[(E)-3-[3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]prop-2-enoyl]amino]pyridine-3-carboxylic acid;hydroxide
CID 159404171
sodium;5-bromopyridin-3-amine;N-(5-bromo-3-pyridinyl)-3-methylbenzamide;ethyl prop-2-enoate;ethyl (E)-3-[5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]prop-2-enoate;hydroxyazanide;3-methylbenzoic acid;(E)-3-[5-[(3-methylbenzoyl)amino]-3-pyridinyl]prop-2-enoic acid
CID 160604637
bis(5-bromo-N-(3,4-difluorophenyl)-2-methylpyridine-3-carboxamide);5-bromo-2-methylpyridine-3-carboxylic acid;3,4-difluoroaniline;bis([5-[(3,4-difluorophenyl)carbamoyl]-6-methyl-3-pyridinyl]boronic acid);4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 157513954
N'-(2-aminoethyl)pentane-1,5-diamine;5-[2-[bis(5-carboxy-3-pyridinyl)amino]ethyl-[2-[2-[bis(5-carboxy-3-pyridinyl)amino]ethyl-(5-carboxy-3-pyridinyl)amino]ethyl]amino]pyridine-3-carboxylic acid;ethyl 5-[2-[(5-acetyl-3-pyridinyl)-[2-[(5-acetyl-3-pyridinyl)-(5-ethoxycarbonyl-3-pyridinyl)amino]ethyl]amino]ethyl-[2-[(5-acetyl-3-pyridinyl)-(5-ethoxycarbonyl-3-pyridinyl)amino]ethyl]amino]pyridine-3-carboxylate;ethyl 5-bromopyridine-3-carboxylate
CID 158073842
6-amino-4-methyl-1H-quinolin-2-one;bis(4-bromo-N-(4-methyl-2-oxo-1H-quinolin-6-yl)pyridine-3-carboxamide);4-bromopyridine-3-carboxylic acid;N-(4-methyl-2-oxo-1H-quinolin-6-yl)-4-pyrrolidin-1-ylpyridine-3-carboxamide;pyrrolidine
CID 158076535
Ethyl 5-bromopyridine-3-carboxylate;ethyl 5-[4,8,11-tris(5-ethoxycarbonyl-3-pyridinyl)-1,4,8,11-tetrazacyclotetradec-1-yl]pyridine-3-carboxylate;1,4,8,11-tetrazacyclotetradecane;5-[4,8,11-tris(5-carboxy-3-pyridinyl)-1,4,8,11-tetrazacyclotetradec-1-yl]pyridine-3-carboxylic acid
CID 158254383
2-bromo-N-(2,6-difluorophenyl)pyridine-4-carboxamide;5-bromopyridine-3-carboxylic acid;2,6-difluoroaniline
CID 158636604
5-[2-(3-aminophenyl)ethynyl]-N-[dimethyl(oxo)-lambda6-sulfanylidene]pyridine-3-carboxamide;5-bromo-N-[dimethyl(oxo)-lambda6-sulfanylidene]pyridine-3-carboxamide;5-bromopyridine-3-carboxylic acid;N-[dimethyl(oxo)-lambda6-sulfanylidene]-5-[2-[3-(methylcarbamoylamino)phenyl]ethynyl]pyridine-3-carboxamide;3-ethynylaniline;imino-dimethyl-oxo-lambda6-sulfane;methylimino(oxo)methane
CID 158748507
Ethyl 5-[4,7-bis(5-acetyl-3-pyridinyl)-10-(5-ethoxycarbonyl-3-pyridinyl)-1,4,7,10-tetrazacyclododec-1-yl]pyridine-3-carboxylate;ethyl 5-bromopyridine-3-carboxylate;1,4,7,10-tetrazacyclododecane;5-[4,7,10-tris(5-carboxy-3-pyridinyl)-1,4,7,10-tetrazacyclododec-1-yl]pyridine-3-carboxylic acid
CID 159588370
5-bromo-N-(3,4-difluorophenyl)-2-methylpyridine-3-carboxamide;5-bromo-2-methylpyridine-3-carboxylic acid;3,4-difluoroaniline
CID 160212522

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-(3-methylphenyl)pyridine-3-carboxamide;5-bromopyridine-3-carboxylic acid;ethyl prop-2-enoate;ethyl (E)-3-[5-[[3-(trifluoromethyl)phenyl]carbamoyl]-3-pyridinyl]prop-2-enoate;3-methylaniline;(E)-3-[5-[[3-(trifluoromethyl)phenyl]carbamoyl]-3-pyridinyl]prop-2-enoic acid?
The IUPAC name of 5-bromo-N-(3-methylphenyl)pyridine-3-carboxamide;5-bromopyridine-3-carboxylic acid;ethyl prop-2-enoate;ethyl (E)-3-[5-[[3-(trifluoromethyl)phenyl]carbamoyl]-3-pyridinyl]prop-2-enoate;3-methylaniline;(E)-3-[5-[[3-(trifluoromethyl)phenyl]carbamoyl]-3-pyridinyl]prop-2-enoic acid (CID 159860628) is 5-bromo-N-(3-methylphenyl)pyridine-3-carboxamide;5-bromopyridine-3-carboxylic acid;ethyl prop-2-enoate;ethyl (E)-3-[5-[[3-(trifluoromethyl)phenyl]carbamoyl]-3-pyridinyl]prop-2-enoate;3-methylaniline;(E)-3-[5-[[3-(trifluoromethyl)phenyl]carbamoyl]-3-pyridinyl]prop-2-enoic acid.
What is the SMILES notation for 5-bromo-N-(3-methylphenyl)pyridine-3-carboxamide;5-bromopyridine-3-carboxylic acid;ethyl prop-2-enoate;ethyl (E)-3-[5-[[3-(trifluoromethyl)phenyl]carbamoyl]-3-pyridinyl]prop-2-enoate;3-methylaniline;(E)-3-[5-[[3-(trifluoromethyl)phenyl]carbamoyl]-3-pyridinyl]prop-2-enoic acid?
The canonical SMILES for 5-bromo-N-(3-methylphenyl)pyridine-3-carboxamide;5-bromopyridine-3-carboxylic acid;ethyl prop-2-enoate;ethyl (E)-3-[5-[[3-(trifluoromethyl)phenyl]carbamoyl]-3-pyridinyl]prop-2-enoate;3-methylaniline;(E)-3-[5-[[3-(trifluoromethyl)phenyl]carbamoyl]-3-pyridinyl]prop-2-enoic acid is C=CC(=O)OCC.CCOC(=O)/C=C/c1cncc(C(=O)Nc2cccc(C(F)(F)F)c2)c1.Cc1cccc(N)c1.Cc1cccc(NC(=O)c2cncc(Br)c2)c1.O=C(O)/C=C/c1cncc(C(=O)Nc2cccc(C(F)(F)F)c2)c1.O=C(O)c1cncc(Br)c1.
What is the InChIKey of 5-bromo-N-(3-methylphenyl)pyridine-3-carboxamide;5-bromopyridine-3-carboxylic acid;ethyl prop-2-enoate;ethyl (E)-3-[5-[[3-(trifluoromethyl)phenyl]carbamoyl]-3-pyridinyl]prop-2-enoate;3-methylaniline;(E)-3-[5-[[3-(trifluoromethyl)phenyl]carbamoyl]-3-pyridinyl]prop-2-enoic acid?
The InChIKey is NRCBVDPGNOATPD-NQWOLIMSSA-N. The full InChI is InChI=1S/C18H15F3N2O3.C16H11F3N2O3.C13H11BrN2O.C7H9N.C6H4BrNO2.C5H8O2/c1-2-26-16(24)7-6-12-8-13(11-22-10-12)17(25)23-15-5-3-4-14(9-15)18(19,20)21;17-16(18,19)12-2-1-3-13(7-12)21-15(24)11-6-10(8-20-9-11)4-5-14(22)23;1-9-3-2-4-12(5-9)16-13(17)10-6-11(14)8-15-7-10;1-6-3-2-4-7(8)5-6;7-5-1-4(6(9)10)2-8-3-5;1-3-5(6)7-4-2/h3-11H,2H2,1H3,(H,23,25);1-9H,(H,21,24)(H,22,23);2-8H,1H3,(H,16,17);2-5H,8H2,1H3;1-3H,(H,9,10);3H,1,4H2,2H3/b7-6+;5-4+;;;;.
What are the key properties of 5-bromo-N-(3-methylphenyl)pyridine-3-carboxamide;5-bromopyridine-3-carboxylic acid;ethyl prop-2-enoate;ethyl (E)-3-[5-[[3-(trifluoromethyl)phenyl]carbamoyl]-3-pyridinyl]prop-2-enoate;3-methylaniline;(E)-3-[5-[[3-(trifluoromethyl)phenyl]carbamoyl]-3-pyridinyl]prop-2-enoic acid?
5-bromo-N-(3-methylphenyl)pyridine-3-carboxamide;5-bromopyridine-3-carboxylic acid;ethyl prop-2-enoate;ethyl (E)-3-[5-[[3-(trifluoromethyl)phenyl]carbamoyl]-3-pyridinyl]prop-2-enoate;3-methylaniline;(E)-3-[5-[[3-(trifluoromethyl)phenyl]carbamoyl]-3-pyridinyl]prop-2-enoic acid has a molecular weight of 1401.02 g/mol, XLogP of 14.64, 14 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-(3-methylphenyl)pyridine-3-carboxamide;5-bromopyridine-3-carboxylic acid;ethyl prop-2-enoate;ethyl (E)-3-[5-[[3-(trifluoromethyl)phenyl]carbamoyl]-3-pyridinyl]prop-2-enoate;3-methylaniline;(E)-3-[5-[[3-(trifluoromethyl)phenyl]carbamoyl]-3-pyridinyl]prop-2-enoic acid is sourced from PubChem (CID 159860628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).