(E)-3-(6-bromo-3-fluoro-2-pyridinyl)-2-cyano-N-[1-[3-(2-piperidin-1-ylethoxy)phenyl]butyl]prop-2-enamide;(E)-3-(8-chloroquinolin-2-yl)-2-cyano-N-[(1S)-1-phenylbutyl]prop-2-enamide;(E)-2-cyano-3-(3,6-dichloro-2-pyridinyl)-N-[1-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]butyl]prop-2-enamide;(E)-2-cyano-3-(3,6-dichloro-2-pyridinyl)-N-[1-[3-(2-piperidin-1-ylethoxy)phenyl]butyl]prop-2-enamide;(E)-2-cyano-3-(8-hydroxyquinolin-2-yl)-N-[(1S)-1-phenylbutyl]prop-2-enamide

C124H132BrCl5FN19O9 — CID 159888023

IUPAC(E)-3-(6-bromo-3-fluoro-2-pyridinyl)-2-cyano-N-[1-[3-(2-piperidin-1-ylethoxy)phenyl]butyl]prop-2-enamide;(E)-3-(8-chloroquinolin-2-yl)-2-cyano-N-[(1S)-1-phenylbutyl]prop-2-enamide;(E)-2-cyano-3-(3,6-dichloro-2-pyridinyl)-N-[1-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]butyl]prop-2-enamide;(E)-2-cyano-3-(3,6-dichloro-2-pyridinyl)-N-[1-[3-(2-piperidin-1-ylethoxy)phenyl]butyl]prop-2-enamide;(E)-2-cyano-3-(8-hydroxyquinolin-2-yl)-N-[(1S)-1-phenylbutyl]prop-2-enamide
SMILESCCCC(NC(=O)/C(C#N)=C/c1nc(Br)ccc1F)c1cccc(OCCN2CCCCC2)c1.CCCC(NC(=O)/C(C#N)=C/c1nc(Cl)ccc1Cl)c1ccc(OCCN2CCN(C)CC2)cc1.CCCC(NC(=O)/C(C#N)=C/c1nc(Cl)ccc1Cl)c1cccc(OCCN2CCCCC2)c1.CCC[C@H](NC(=O)/C(C#N)=C/c1ccc2cccc(Cl)c2n1)c1ccccc1.CCC[C@H](NC(=O)/C(C#N)=C/c1ccc2cccc(O)c2n1)c1ccccc1
InChIInChI=1S/C26H30BrFN4O2.C26H31Cl2N5O2.C26H30Cl2N4O2.C23H20ClN3O.C23H21N3O2/c1-2-7-23(31-26(33)20(18-29)17-24-22(28)10-11-25(27)30-24)19-8-6-9-21(16-19)34-15-14-32-12-4-3-5-13-32;1-3-4-23(31-26(34)20(18-29)17-24-22(27)9-10-25(28)30-24)19-5-7-21(8-6-19)35-16-15-33-13-11-32(2)12-14-33;1-2-7-23(31-26(33)20(18-29)17-24-22(27)10-11-25(28)30-24)19-8-6-9-21(16-19)34-15-14-32-12-4-3-5-13-32;1-2-7-21(16-8-4-3-5-9-16)27-23(28)18(15-25)14-19-13-12-17-10-6-11-20(24)22(17)26-19;1-2-7-20(16-8-4-3-5-9-16)26-23(28)18(15-24)14-19-13-12-17-10-6-11-21(27)22(17)25-19/h6,8-11,16-17,23H,2-5,7,12-15H2,1H3,(H,31,33);5-10,17,23H,3-4,11-16H2,1-2H3,(H,31,34);6,8-11,16-17,23H,2-5,7,12-15H2,1H3,(H,31,33);3-6,8-14,21H,2,7H2,1H3,(H,27,28);3-6,8-14,20,27H,2,7H2,1H3,(H,26,28)/b3*20-17+;2*18-14+/t;;;21-;20-/m...00/s1
InChIKeyNUJPVEZVSMRTTJ-CVBJIANZSA-N
MW2308.71 g/mol
LogP25.77
Rot. Bonds42

About (E)-3-(6-bromo-3-fluoro-2-pyridinyl)-2-cyano-N-[1-[3-(2-piperidin-1-ylethoxy)phenyl]butyl]prop-2-enamide;(E)-3-(8-chloroquinolin-2-yl)-2-cyano-N-[(1S)-1-phenylbutyl]prop-2-enamide;(E)-2-cyano-3-(3,6-dichloro-2-pyridinyl)-N-[1-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]butyl]prop-2-enamide;(E)-2-cyano-3-(3,6-dichloro-2-pyridinyl)-N-[1-[3-(2-piperidin-1-ylethoxy)phenyl]butyl]prop-2-enamide;(E)-2-cyano-3-(8-hydroxyquinolin-2-yl)-N-[(1S)-1-phenylbutyl]prop-2-enamide

(E)-3-(6-bromo-3-fluoro-2-pyridinyl)-2-cyano-N-[1-[3-(2-piperidin-1-ylethoxy)phenyl]butyl]prop-2-enamide;(E)-3-(8-chloroquinolin-2-yl)-2-cyano-N-[(1S)-1-phenylbutyl]prop-2-enamide;(E)-2-cyano-3-(3,6-dichloro-2-pyridinyl)-N-[1-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]butyl]prop-2-enamide;(E)-2-cyano-3-(3,6-dichloro-2-pyridinyl)-N-[1-[3-(2-piperidin-1-ylethoxy)phenyl]butyl]prop-2-enamide;(E)-2-cyano-3-(8-hydroxyquinolin-2-yl)-N-[(1S)-1-phenylbutyl]prop-2-enamide (PubChem CID 159888023) has the molecular formula C124H132BrCl5FN19O9 and a molecular weight of 2308.71 g/mol. Its IUPAC name is (E)-3-(6-bromo-3-fluoro-2-pyridinyl)-2-cyano-N-[1-[3-(2-piperidin-1-ylethoxy)phenyl]butyl]prop-2-enamide;(E)-3-(8-chloroquinolin-2-yl)-2-cyano-N-[(1S)-1-phenylbutyl]prop-2-enamide;(E)-2-cyano-3-(3,6-dichloro-2-pyridinyl)-N-[1-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]butyl]prop-2-enamide;(E)-2-cyano-3-(3,6-dichloro-2-pyridinyl)-N-[1-[3-(2-piperidin-1-ylethoxy)phenyl]butyl]prop-2-enamide;(E)-2-cyano-3-(8-hydroxyquinolin-2-yl)-N-[(1S)-1-phenylbutyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(6-bromo-3-fluoro-2-pyridinyl)-2-cyano-N-[1-[3-(2-piperidin-1-ylethoxy)phenyl]butyl]prop-2-enamide;(E)-3-(8-chloroquinolin-2-yl)-2-cyano-N-[(1S)-1-phenylbutyl]prop-2-enamide;(E)-2-cyano-3-(3,6-dichloro-2-pyridinyl)-N-[1-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]butyl]prop-2-enamide;(E)-2-cyano-3-(3,6-dichloro-2-pyridinyl)-N-[1-[3-(2-piperidin-1-ylethoxy)phenyl]butyl]prop-2-enamide;(E)-2-cyano-3-(8-hydroxyquinolin-2-yl)-N-[(1S)-1-phenylbutyl]prop-2-enamide
PubChem CID159888023
Molecular FormulaC124H132BrCl5FN19O9
Molecular Weight2308.71 g/mol
Exact Mass2303.81
IUPAC Name(E)-3-(6-bromo-3-fluoro-2-pyridinyl)-2-cyano-N-[1-[3-(2-piperidin-1-ylethoxy)phenyl]butyl]prop-2-enamide;(E)-3-(8-chloroquinolin-2-yl)-2-cyano-N-[(1S)-1-phenylbutyl]prop-2-enamide;(E)-2-cyano-3-(3,6-dichloro-2-pyridinyl)-N-[1-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]butyl]prop-2-enamide;(E)-2-cyano-3-(3,6-dichloro-2-pyridinyl)-N-[1-[3-(2-piperidin-1-ylethoxy)phenyl]butyl]prop-2-enamide;(E)-2-cyano-3-(8-hydroxyquinolin-2-yl)-N-[(1S)-1-phenylbutyl]prop-2-enamide
SMILESCCCC(NC(=O)/C(C#N)=C/c1nc(Br)ccc1F)c1cccc(OCCN2CCCCC2)c1.CCCC(NC(=O)/C(C#N)=C/c1nc(Cl)ccc1Cl)c1ccc(OCCN2CCN(C)CC2)cc1.CCCC(NC(=O)/C(C#N)=C/c1nc(Cl)ccc1Cl)c1cccc(OCCN2CCCCC2)c1.CCC[C@H](NC(=O)/C(C#N)=C/c1ccc2cccc(Cl)c2n1)c1ccccc1.CCC[C@H](NC(=O)/C(C#N)=C/c1ccc2cccc(O)c2n1)c1ccccc1
InChIInChI=1S/C26H30BrFN4O2.C26H31Cl2N5O2.C26H30Cl2N4O2.C23H20ClN3O.C23H21N3O2/c1-2-7-23(31-26(33)20(18-29)17-24-22(28)10-11-25(27)30-24)19-8-6-9-21(16-19)34-15-14-32-12-4-3-5-13-32;1-3-4-23(31-26(34)20(18-29)17-24-22(27)9-10-25(28)30-24)19-5-7-21(8-6-19)35-16-15-33-13-11-32(2)12-14-33;1-2-7-23(31-26(33)20(18-29)17-24-22(27)10-11-25(28)30-24)19-8-6-9-21(16-19)34-15-14-32-12-4-3-5-13-32;1-2-7-21(16-8-4-3-5-9-16)27-23(28)18(15-25)14-19-13-12-17-10-6-11-20(24)22(17)26-19;1-2-7-20(16-8-4-3-5-9-16)26-23(28)18(15-24)14-19-13-12-17-10-6-11-21(27)22(17)25-19/h6,8-11,16-17,23H,2-5,7,12-15H2,1H3,(H,31,33);5-10,17,23H,3-4,11-16H2,1-2H3,(H,31,34);6,8-11,16-17,23H,2-5,7,12-15H2,1H3,(H,31,33);3-6,8-14,21H,2,7H2,1H3,(H,27,28);3-6,8-14,20,27H,2,7H2,1H3,(H,26,28)/b3*20-17+;2*18-14+/t;;;21-;20-/m...00/s1
InChIKeyNUJPVEZVSMRTTJ-CVBJIANZSA-N
XLogP25.77
TPSA389.78 Ų
H-Bond Donors6
H-Bond Acceptors23
Rotatable Bonds42
Heavy Atoms159
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002308.71
LogP ≤ 525.77
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

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

Analyze (E)-3-(6-bromo-3-fluoro-2-pyridinyl)-2-cyano-N-[1-[3-(2-piperidin-1-ylethoxy)phenyl]butyl]prop-2-enamide;(E)-3-(8-chloroquinolin-2-yl)-2-cyano-N-[(1S)-1-phenylbutyl]prop-2-enamide;(E)-2-cyano-3-(3,6-dichloro-2-pyridinyl)-N-[1-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]butyl]prop-2-enamide;(E)-2-cyano-3-(3,6-dichloro-2-pyridinyl)-N-[1-[3-(2-piperidin-1-ylethoxy)phenyl]butyl]prop-2-enamide;(E)-2-cyano-3-(8-hydroxyquinolin-2-yl)-N-[(1S)-1-phenylbutyl]prop-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(6-bromo-3-fluoro-2-pyridinyl)-2-cyano-N-[1-[3-(2-piperidin-1-ylethoxy)phenyl]butyl]prop-2-enamide;(E)-3-(8-chloroquinolin-2-yl)-2-cyano-N-[(1S)-1-phenylbutyl]prop-2-enamide;(E)-2-cyano-3-(3,6-dichloro-2-pyridinyl)-N-[1-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]butyl]prop-2-enamide;(E)-2-cyano-3-(3,6-dichloro-2-pyridinyl)-N-[1-[3-(2-piperidin-1-ylethoxy)phenyl]butyl]prop-2-enamide;(E)-2-cyano-3-(8-hydroxyquinolin-2-yl)-N-[(1S)-1-phenylbutyl]prop-2-enamide?
The IUPAC name of (E)-3-(6-bromo-3-fluoro-2-pyridinyl)-2-cyano-N-[1-[3-(2-piperidin-1-ylethoxy)phenyl]butyl]prop-2-enamide;(E)-3-(8-chloroquinolin-2-yl)-2-cyano-N-[(1S)-1-phenylbutyl]prop-2-enamide;(E)-2-cyano-3-(3,6-dichloro-2-pyridinyl)-N-[1-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]butyl]prop-2-enamide;(E)-2-cyano-3-(3,6-dichloro-2-pyridinyl)-N-[1-[3-(2-piperidin-1-ylethoxy)phenyl]butyl]prop-2-enamide;(E)-2-cyano-3-(8-hydroxyquinolin-2-yl)-N-[(1S)-1-phenylbutyl]prop-2-enamide (CID 159888023) is (E)-3-(6-bromo-3-fluoro-2-pyridinyl)-2-cyano-N-[1-[3-(2-piperidin-1-ylethoxy)phenyl]butyl]prop-2-enamide;(E)-3-(8-chloroquinolin-2-yl)-2-cyano-N-[(1S)-1-phenylbutyl]prop-2-enamide;(E)-2-cyano-3-(3,6-dichloro-2-pyridinyl)-N-[1-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]butyl]prop-2-enamide;(E)-2-cyano-3-(3,6-dichloro-2-pyridinyl)-N-[1-[3-(2-piperidin-1-ylethoxy)phenyl]butyl]prop-2-enamide;(E)-2-cyano-3-(8-hydroxyquinolin-2-yl)-N-[(1S)-1-phenylbutyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(6-bromo-3-fluoro-2-pyridinyl)-2-cyano-N-[1-[3-(2-piperidin-1-ylethoxy)phenyl]butyl]prop-2-enamide;(E)-3-(8-chloroquinolin-2-yl)-2-cyano-N-[(1S)-1-phenylbutyl]prop-2-enamide;(E)-2-cyano-3-(3,6-dichloro-2-pyridinyl)-N-[1-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]butyl]prop-2-enamide;(E)-2-cyano-3-(3,6-dichloro-2-pyridinyl)-N-[1-[3-(2-piperidin-1-ylethoxy)phenyl]butyl]prop-2-enamide;(E)-2-cyano-3-(8-hydroxyquinolin-2-yl)-N-[(1S)-1-phenylbutyl]prop-2-enamide?
The canonical SMILES for (E)-3-(6-bromo-3-fluoro-2-pyridinyl)-2-cyano-N-[1-[3-(2-piperidin-1-ylethoxy)phenyl]butyl]prop-2-enamide;(E)-3-(8-chloroquinolin-2-yl)-2-cyano-N-[(1S)-1-phenylbutyl]prop-2-enamide;(E)-2-cyano-3-(3,6-dichloro-2-pyridinyl)-N-[1-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]butyl]prop-2-enamide;(E)-2-cyano-3-(3,6-dichloro-2-pyridinyl)-N-[1-[3-(2-piperidin-1-ylethoxy)phenyl]butyl]prop-2-enamide;(E)-2-cyano-3-(8-hydroxyquinolin-2-yl)-N-[(1S)-1-phenylbutyl]prop-2-enamide is CCCC(NC(=O)/C(C#N)=C/c1nc(Br)ccc1F)c1cccc(OCCN2CCCCC2)c1.CCCC(NC(=O)/C(C#N)=C/c1nc(Cl)ccc1Cl)c1ccc(OCCN2CCN(C)CC2)cc1.CCCC(NC(=O)/C(C#N)=C/c1nc(Cl)ccc1Cl)c1cccc(OCCN2CCCCC2)c1.CCC[C@H](NC(=O)/C(C#N)=C/c1ccc2cccc(Cl)c2n1)c1ccccc1.CCC[C@H](NC(=O)/C(C#N)=C/c1ccc2cccc(O)c2n1)c1ccccc1.
What is the InChIKey of (E)-3-(6-bromo-3-fluoro-2-pyridinyl)-2-cyano-N-[1-[3-(2-piperidin-1-ylethoxy)phenyl]butyl]prop-2-enamide;(E)-3-(8-chloroquinolin-2-yl)-2-cyano-N-[(1S)-1-phenylbutyl]prop-2-enamide;(E)-2-cyano-3-(3,6-dichloro-2-pyridinyl)-N-[1-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]butyl]prop-2-enamide;(E)-2-cyano-3-(3,6-dichloro-2-pyridinyl)-N-[1-[3-(2-piperidin-1-ylethoxy)phenyl]butyl]prop-2-enamide;(E)-2-cyano-3-(8-hydroxyquinolin-2-yl)-N-[(1S)-1-phenylbutyl]prop-2-enamide?
The InChIKey is NUJPVEZVSMRTTJ-CVBJIANZSA-N. The full InChI is InChI=1S/C26H30BrFN4O2.C26H31Cl2N5O2.C26H30Cl2N4O2.C23H20ClN3O.C23H21N3O2/c1-2-7-23(31-26(33)20(18-29)17-24-22(28)10-11-25(27)30-24)19-8-6-9-21(16-19)34-15-14-32-12-4-3-5-13-32;1-3-4-23(31-26(34)20(18-29)17-24-22(27)9-10-25(28)30-24)19-5-7-21(8-6-19)35-16-15-33-13-11-32(2)12-14-33;1-2-7-23(31-26(33)20(18-29)17-24-22(27)10-11-25(28)30-24)19-8-6-9-21(16-19)34-15-14-32-12-4-3-5-13-32;1-2-7-21(16-8-4-3-5-9-16)27-23(28)18(15-25)14-19-13-12-17-10-6-11-20(24)22(17)26-19;1-2-7-20(16-8-4-3-5-9-16)26-23(28)18(15-24)14-19-13-12-17-10-6-11-21(27)22(17)25-19/h6,8-11,16-17,23H,2-5,7,12-15H2,1H3,(H,31,33);5-10,17,23H,3-4,11-16H2,1-2H3,(H,31,34);6,8-11,16-17,23H,2-5,7,12-15H2,1H3,(H,31,33);3-6,8-14,21H,2,7H2,1H3,(H,27,28);3-6,8-14,20,27H,2,7H2,1H3,(H,26,28)/b3*20-17+;2*18-14+/t;;;21-;20-/m...00/s1.
What are the key properties of (E)-3-(6-bromo-3-fluoro-2-pyridinyl)-2-cyano-N-[1-[3-(2-piperidin-1-ylethoxy)phenyl]butyl]prop-2-enamide;(E)-3-(8-chloroquinolin-2-yl)-2-cyano-N-[(1S)-1-phenylbutyl]prop-2-enamide;(E)-2-cyano-3-(3,6-dichloro-2-pyridinyl)-N-[1-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]butyl]prop-2-enamide;(E)-2-cyano-3-(3,6-dichloro-2-pyridinyl)-N-[1-[3-(2-piperidin-1-ylethoxy)phenyl]butyl]prop-2-enamide;(E)-2-cyano-3-(8-hydroxyquinolin-2-yl)-N-[(1S)-1-phenylbutyl]prop-2-enamide?
(E)-3-(6-bromo-3-fluoro-2-pyridinyl)-2-cyano-N-[1-[3-(2-piperidin-1-ylethoxy)phenyl]butyl]prop-2-enamide;(E)-3-(8-chloroquinolin-2-yl)-2-cyano-N-[(1S)-1-phenylbutyl]prop-2-enamide;(E)-2-cyano-3-(3,6-dichloro-2-pyridinyl)-N-[1-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]butyl]prop-2-enamide;(E)-2-cyano-3-(3,6-dichloro-2-pyridinyl)-N-[1-[3-(2-piperidin-1-ylethoxy)phenyl]butyl]prop-2-enamide;(E)-2-cyano-3-(8-hydroxyquinolin-2-yl)-N-[(1S)-1-phenylbutyl]prop-2-enamide has a molecular weight of 2308.71 g/mol, XLogP of 25.77, 42 rotatable bonds, 6 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(6-bromo-3-fluoro-2-pyridinyl)-2-cyano-N-[1-[3-(2-piperidin-1-ylethoxy)phenyl]butyl]prop-2-enamide;(E)-3-(8-chloroquinolin-2-yl)-2-cyano-N-[(1S)-1-phenylbutyl]prop-2-enamide;(E)-2-cyano-3-(3,6-dichloro-2-pyridinyl)-N-[1-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]butyl]prop-2-enamide;(E)-2-cyano-3-(3,6-dichloro-2-pyridinyl)-N-[1-[3-(2-piperidin-1-ylethoxy)phenyl]butyl]prop-2-enamide;(E)-2-cyano-3-(8-hydroxyquinolin-2-yl)-N-[(1S)-1-phenylbutyl]prop-2-enamide is sourced from PubChem (CID 159888023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).