(E)-3-(6-bromo-2-pyridinyl)-2-cyano-N-[1-[4-(hydroxymethyl)phenyl]cyclopentyl]prop-2-enamide;bis([4-[1-[[(E)-3-(6-bromo-2-pyridinyl)-2-cyanoprop-2-enoyl]amino]cyclopentyl]phenyl]methyl tetradecanoate);tetradecanoic acid

C105H140Br3N9O10 — CID 158004380

IUPAC(E)-3-(6-bromo-2-pyridinyl)-2-cyano-N-[1-[4-(hydroxymethyl)phenyl]cyclopentyl]prop-2-enamide;bis([4-[1-[[(E)-3-(6-bromo-2-pyridinyl)-2-cyanoprop-2-enoyl]amino]cyclopentyl]phenyl]methyl tetradecanoate);tetradecanoic acid
SMILESCCCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCC(=O)OCc1ccc(C2(NC(=O)/C(C#N)=C/c3cccc(Br)n3)CCCC2)cc1.CCCCCCCCCCCCCC(=O)OCc1ccc(C2(NC(=O)/C(C#N)=C/c3cccc(Br)n3)CCCC2)cc1.N#C/C(=C\c1cccc(Br)n1)C(=O)NC1(c2ccc(CO)cc2)CCCC1
InChIInChI=1S/2C35H46BrN3O3.C21H20BrN3O2.C14H28O2/c2*1-2-3-4-5-6-7-8-9-10-11-12-18-33(40)42-27-28-19-21-30(22-20-28)35(23-13-14-24-35)39-34(41)29(26-37)25-31-16-15-17-32(36)38-31;22-19-5-3-4-18(24-19)12-16(13-23)20(27)25-21(10-1-2-11-21)17-8-6-15(14-26)7-9-17;1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h2*15-17,19-22,25H,2-14,18,23-24,27H2,1H3,(H,39,41);3-9,12,26H,1-2,10-11,14H2,(H,25,27);2-13H2,1H3,(H,15,16)/b2*29-25+;16-12+;
InChIKeyFECNGIIZGXGFRX-LIPJYTMHSA-N
MW1928.04 g/mol
LogP26.76
Rot. Bonds53

About (E)-3-(6-bromo-2-pyridinyl)-2-cyano-N-[1-[4-(hydroxymethyl)phenyl]cyclopentyl]prop-2-enamide;bis([4-[1-[[(E)-3-(6-bromo-2-pyridinyl)-2-cyanoprop-2-enoyl]amino]cyclopentyl]phenyl]methyl tetradecanoate);tetradecanoic acid

(E)-3-(6-bromo-2-pyridinyl)-2-cyano-N-[1-[4-(hydroxymethyl)phenyl]cyclopentyl]prop-2-enamide;bis([4-[1-[[(E)-3-(6-bromo-2-pyridinyl)-2-cyanoprop-2-enoyl]amino]cyclopentyl]phenyl]methyl tetradecanoate);tetradecanoic acid (PubChem CID 158004380) has the molecular formula C105H140Br3N9O10 and a molecular weight of 1928.04 g/mol. Its IUPAC name is (E)-3-(6-bromo-2-pyridinyl)-2-cyano-N-[1-[4-(hydroxymethyl)phenyl]cyclopentyl]prop-2-enamide;bis([4-[1-[[(E)-3-(6-bromo-2-pyridinyl)-2-cyanoprop-2-enoyl]amino]cyclopentyl]phenyl]methyl tetradecanoate);tetradecanoic acid.

Molecular Properties

Compound Name(E)-3-(6-bromo-2-pyridinyl)-2-cyano-N-[1-[4-(hydroxymethyl)phenyl]cyclopentyl]prop-2-enamide;bis([4-[1-[[(E)-3-(6-bromo-2-pyridinyl)-2-cyanoprop-2-enoyl]amino]cyclopentyl]phenyl]methyl tetradecanoate);tetradecanoic acid
PubChem CID158004380
Molecular FormulaC105H140Br3N9O10
Molecular Weight1928.04 g/mol
Exact Mass1923.83
IUPAC Name(E)-3-(6-bromo-2-pyridinyl)-2-cyano-N-[1-[4-(hydroxymethyl)phenyl]cyclopentyl]prop-2-enamide;bis([4-[1-[[(E)-3-(6-bromo-2-pyridinyl)-2-cyanoprop-2-enoyl]amino]cyclopentyl]phenyl]methyl tetradecanoate);tetradecanoic acid
SMILESCCCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCC(=O)OCc1ccc(C2(NC(=O)/C(C#N)=C/c3cccc(Br)n3)CCCC2)cc1.CCCCCCCCCCCCCC(=O)OCc1ccc(C2(NC(=O)/C(C#N)=C/c3cccc(Br)n3)CCCC2)cc1.N#C/C(=C\c1cccc(Br)n1)C(=O)NC1(c2ccc(CO)cc2)CCCC1
InChIInChI=1S/2C35H46BrN3O3.C21H20BrN3O2.C14H28O2/c2*1-2-3-4-5-6-7-8-9-10-11-12-18-33(40)42-27-28-19-21-30(22-20-28)35(23-13-14-24-35)39-34(41)29(26-37)25-31-16-15-17-32(36)38-31;22-19-5-3-4-18(24-19)12-16(13-23)20(27)25-21(10-1-2-11-21)17-8-6-15(14-26)7-9-17;1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h2*15-17,19-22,25H,2-14,18,23-24,27H2,1H3,(H,39,41);3-9,12,26H,1-2,10-11,14H2,(H,25,27);2-13H2,1H3,(H,15,16)/b2*29-25+;16-12+;
InChIKeyFECNGIIZGXGFRX-LIPJYTMHSA-N
XLogP26.76
TPSA307.47 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds53
Heavy Atoms127
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001928.04
LogP ≤ 526.76
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-3-(6-bromo-2-pyridinyl)-2-cyano-N-[1-[4-(hydroxymethyl)phenyl]cyclopentyl]prop-2-enamide;bis([4-[1-[[(E)-3-(6-bromo-2-pyridinyl)-2-cyanoprop-2-enoyl]amino]cyclopentyl]phenyl]methyl tetradecanoate);tetradecanoic acid with MolForge

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Related Compounds

(E)-3-(6-bromo-2-pyridinyl)-2-cyano-N-(1-phenylcyclobutyl)prop-2-enamide
CID 118559683
(E)-3-(6-bromo-2-pyridinyl)-2-cyano-N-[1-[4-(6-hydroxyhex-1-ynyl)phenyl]cyclopentyl]prop-2-enamide
CID 158015362
7-aminoheptanoic acid;benzyl octanoate
CID 160732749
carbon dioxide;(E)-2-cyano-3-[6-(2-fluorophenyl)-2-pyridinyl]-N-(1-phenylcyclopentyl)prop-2-enamide
CID 158602808
benzyl heptadecanoate
CID 522569
(Z)-N-[(3-aminophenyl)methyl]-3-(6-bromo-2-pyridinyl)-2-cyanoprop-2-enamide
CID 24992579
methyl (4S)-4-[[(E)-3-(6-bromo-2-pyridinyl)-2-cyanoprop-2-enoyl]amino]-4-phenylbutanoate
CID 89014726
(E)-3-(6-bromo-2-pyridinyl)-2-cyano-N-[(1S)-1-phenylpropyl]prop-2-enamide;methane;sulfane
CID 160654780
26-oxo-26-phenylmethoxyhexacosanoic acid
CID 155487553
(3,4-dibromophenyl)methyl tetradecanoate
CID 23119739
(E)-3-(6-bromo-2-pyridinyl)-2-cyano-N-[(S)-cyclopentyl(phenyl)methyl]prop-2-enamide;sulfane
CID 157496918
benzyl decanoate;N,N-dimethylmethanamine
CID 175539518

Frequently Asked Questions

What is the IUPAC name of (E)-3-(6-bromo-2-pyridinyl)-2-cyano-N-[1-[4-(hydroxymethyl)phenyl]cyclopentyl]prop-2-enamide;bis([4-[1-[[(E)-3-(6-bromo-2-pyridinyl)-2-cyanoprop-2-enoyl]amino]cyclopentyl]phenyl]methyl tetradecanoate);tetradecanoic acid?
The IUPAC name of (E)-3-(6-bromo-2-pyridinyl)-2-cyano-N-[1-[4-(hydroxymethyl)phenyl]cyclopentyl]prop-2-enamide;bis([4-[1-[[(E)-3-(6-bromo-2-pyridinyl)-2-cyanoprop-2-enoyl]amino]cyclopentyl]phenyl]methyl tetradecanoate);tetradecanoic acid (CID 158004380) is (E)-3-(6-bromo-2-pyridinyl)-2-cyano-N-[1-[4-(hydroxymethyl)phenyl]cyclopentyl]prop-2-enamide;bis([4-[1-[[(E)-3-(6-bromo-2-pyridinyl)-2-cyanoprop-2-enoyl]amino]cyclopentyl]phenyl]methyl tetradecanoate);tetradecanoic acid.
What is the SMILES notation for (E)-3-(6-bromo-2-pyridinyl)-2-cyano-N-[1-[4-(hydroxymethyl)phenyl]cyclopentyl]prop-2-enamide;bis([4-[1-[[(E)-3-(6-bromo-2-pyridinyl)-2-cyanoprop-2-enoyl]amino]cyclopentyl]phenyl]methyl tetradecanoate);tetradecanoic acid?
The canonical SMILES for (E)-3-(6-bromo-2-pyridinyl)-2-cyano-N-[1-[4-(hydroxymethyl)phenyl]cyclopentyl]prop-2-enamide;bis([4-[1-[[(E)-3-(6-bromo-2-pyridinyl)-2-cyanoprop-2-enoyl]amino]cyclopentyl]phenyl]methyl tetradecanoate);tetradecanoic acid is CCCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCC(=O)OCc1ccc(C2(NC(=O)/C(C#N)=C/c3cccc(Br)n3)CCCC2)cc1.CCCCCCCCCCCCCC(=O)OCc1ccc(C2(NC(=O)/C(C#N)=C/c3cccc(Br)n3)CCCC2)cc1.N#C/C(=C\c1cccc(Br)n1)C(=O)NC1(c2ccc(CO)cc2)CCCC1.
What is the InChIKey of (E)-3-(6-bromo-2-pyridinyl)-2-cyano-N-[1-[4-(hydroxymethyl)phenyl]cyclopentyl]prop-2-enamide;bis([4-[1-[[(E)-3-(6-bromo-2-pyridinyl)-2-cyanoprop-2-enoyl]amino]cyclopentyl]phenyl]methyl tetradecanoate);tetradecanoic acid?
The InChIKey is FECNGIIZGXGFRX-LIPJYTMHSA-N. The full InChI is InChI=1S/2C35H46BrN3O3.C21H20BrN3O2.C14H28O2/c2*1-2-3-4-5-6-7-8-9-10-11-12-18-33(40)42-27-28-19-21-30(22-20-28)35(23-13-14-24-35)39-34(41)29(26-37)25-31-16-15-17-32(36)38-31;22-19-5-3-4-18(24-19)12-16(13-23)20(27)25-21(10-1-2-11-21)17-8-6-15(14-26)7-9-17;1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h2*15-17,19-22,25H,2-14,18,23-24,27H2,1H3,(H,39,41);3-9,12,26H,1-2,10-11,14H2,(H,25,27);2-13H2,1H3,(H,15,16)/b2*29-25+;16-12+;.
What are the key properties of (E)-3-(6-bromo-2-pyridinyl)-2-cyano-N-[1-[4-(hydroxymethyl)phenyl]cyclopentyl]prop-2-enamide;bis([4-[1-[[(E)-3-(6-bromo-2-pyridinyl)-2-cyanoprop-2-enoyl]amino]cyclopentyl]phenyl]methyl tetradecanoate);tetradecanoic acid?
(E)-3-(6-bromo-2-pyridinyl)-2-cyano-N-[1-[4-(hydroxymethyl)phenyl]cyclopentyl]prop-2-enamide;bis([4-[1-[[(E)-3-(6-bromo-2-pyridinyl)-2-cyanoprop-2-enoyl]amino]cyclopentyl]phenyl]methyl tetradecanoate);tetradecanoic acid has a molecular weight of 1928.04 g/mol, XLogP of 26.76, 53 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(6-bromo-2-pyridinyl)-2-cyano-N-[1-[4-(hydroxymethyl)phenyl]cyclopentyl]prop-2-enamide;bis([4-[1-[[(E)-3-(6-bromo-2-pyridinyl)-2-cyanoprop-2-enoyl]amino]cyclopentyl]phenyl]methyl tetradecanoate);tetradecanoic acid is sourced from PubChem (CID 158004380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).