(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-[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)-2-cyano-N-[(1S)-1-phenylbutyl]-3-quinolin-2-ylprop-2-enamide;methane

C125H138BrCl3FN17O8 — CID 158808155

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-[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)-2-cyano-N-[(1S)-1-phenylbutyl]-3-quinolin-2-ylprop-2-enamide;methane
SMILESC.C.C.C.CCCC(NC(=O)/C(C#N)=C/c1nc(Br)ccc1F)c1cccc(OCCN2CCCCC2)c1.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.CCC[C@H](NC(=O)/C(C#N)=C/c1ccc2ccccc2n1)c1ccccc1
InChIInChI=1S/C26H30BrFN4O2.C26H30Cl2N4O2.C23H20ClN3O.C23H21N3O2.C23H21N3O.4CH4/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;1-2-7-23(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;1-2-8-21(17-9-4-3-5-10-17)26-23(27)19(16-24)15-20-14-13-18-11-6-7-12-22(18)25-20;;;;/h2*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);3-7,9-15,21H,2,8H2,1H3,(H,26,27);4*1H4/b2*20-17+;2*18-14+;19-15+;;;;/t;;21-;20-;21-;;;;/m..000..../s1
InChIKeyIUINNXNTNIEXJQ-NTLAOIOBSA-N
MW2211.85 g/mol
LogP28.53
Rot. Bonds38

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-[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)-2-cyano-N-[(1S)-1-phenylbutyl]-3-quinolin-2-ylprop-2-enamide;methane

(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-[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)-2-cyano-N-[(1S)-1-phenylbutyl]-3-quinolin-2-ylprop-2-enamide;methane (PubChem CID 158808155) has the molecular formula C125H138BrCl3FN17O8 and a molecular weight of 2211.85 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-[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)-2-cyano-N-[(1S)-1-phenylbutyl]-3-quinolin-2-ylprop-2-enamide;methane.

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-[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)-2-cyano-N-[(1S)-1-phenylbutyl]-3-quinolin-2-ylprop-2-enamide;methane
PubChem CID158808155
Molecular FormulaC125H138BrCl3FN17O8
Molecular Weight2211.85 g/mol
Exact Mass2207.91
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-[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)-2-cyano-N-[(1S)-1-phenylbutyl]-3-quinolin-2-ylprop-2-enamide;methane
SMILESC.C.C.C.CCCC(NC(=O)/C(C#N)=C/c1nc(Br)ccc1F)c1cccc(OCCN2CCCCC2)c1.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.CCC[C@H](NC(=O)/C(C#N)=C/c1ccc2ccccc2n1)c1ccccc1
InChIInChI=1S/C26H30BrFN4O2.C26H30Cl2N4O2.C23H20ClN3O.C23H21N3O2.C23H21N3O.4CH4/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;1-2-7-23(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;1-2-8-21(17-9-4-3-5-10-17)26-23(27)19(16-24)15-20-14-13-18-11-6-7-12-22(18)25-20;;;;/h2*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);3-7,9-15,21H,2,8H2,1H3,(H,26,27);4*1H4/b2*20-17+;2*18-14+;19-15+;;;;/t;;21-;20-;21-;;;;/m..000..../s1
InChIKeyIUINNXNTNIEXJQ-NTLAOIOBSA-N
XLogP28.53
TPSA374.07 Ų
H-Bond Donors6
H-Bond Acceptors20
Rotatable Bonds38
Heavy Atoms155
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002211.85
LogP ≤ 528.53
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1020

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-[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)-2-cyano-N-[(1S)-1-phenylbutyl]-3-quinolin-2-ylprop-2-enamide;methane 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-[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)-2-cyano-N-[(1S)-1-phenylbutyl]-3-quinolin-2-ylprop-2-enamide;methane?
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-[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)-2-cyano-N-[(1S)-1-phenylbutyl]-3-quinolin-2-ylprop-2-enamide;methane (CID 158808155) 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-[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)-2-cyano-N-[(1S)-1-phenylbutyl]-3-quinolin-2-ylprop-2-enamide;methane.
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-[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)-2-cyano-N-[(1S)-1-phenylbutyl]-3-quinolin-2-ylprop-2-enamide;methane?
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-[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)-2-cyano-N-[(1S)-1-phenylbutyl]-3-quinolin-2-ylprop-2-enamide;methane is C.C.C.C.CCCC(NC(=O)/C(C#N)=C/c1nc(Br)ccc1F)c1cccc(OCCN2CCCCC2)c1.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.CCC[C@H](NC(=O)/C(C#N)=C/c1ccc2ccccc2n1)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-[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)-2-cyano-N-[(1S)-1-phenylbutyl]-3-quinolin-2-ylprop-2-enamide;methane?
The InChIKey is IUINNXNTNIEXJQ-NTLAOIOBSA-N. The full InChI is InChI=1S/C26H30BrFN4O2.C26H30Cl2N4O2.C23H20ClN3O.C23H21N3O2.C23H21N3O.4CH4/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;1-2-7-23(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;1-2-8-21(17-9-4-3-5-10-17)26-23(27)19(16-24)15-20-14-13-18-11-6-7-12-22(18)25-20;;;;/h2*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);3-7,9-15,21H,2,8H2,1H3,(H,26,27);4*1H4/b2*20-17+;2*18-14+;19-15+;;;;/t;;21-;20-;21-;;;;/m..000..../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-[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)-2-cyano-N-[(1S)-1-phenylbutyl]-3-quinolin-2-ylprop-2-enamide;methane?
(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-[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)-2-cyano-N-[(1S)-1-phenylbutyl]-3-quinolin-2-ylprop-2-enamide;methane has a molecular weight of 2211.85 g/mol, XLogP of 28.53, 38 rotatable bonds, 6 hydrogen bond donors, and 20 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-[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)-2-cyano-N-[(1S)-1-phenylbutyl]-3-quinolin-2-ylprop-2-enamide;methane is sourced from PubChem (CID 158808155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).