(E)-3-(6-bromo-3-fluoro-2-pyridinyl)-2-cyano-N-[1-[4-(piperidin-1-ylmethoxy)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-(piperidin-1-ylmethoxy)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

C123H134BrCl3FN17O8 — CID 161197185

IUPAC(E)-3-(6-bromo-3-fluoro-2-pyridinyl)-2-cyano-N-[1-[4-(piperidin-1-ylmethoxy)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-(piperidin-1-ylmethoxy)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)c1ccc(OCN2CCCCC2)cc1.CCCC(NC(=O)/C(C#N)=C/c1nc(Cl)ccc1Cl)c1ccc(OCN2CCCCC2)cc1.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/C25H28BrFN4O2.C25H28Cl2N4O2.C23H20ClN3O.C23H21N3O2.C23H21N3O.4CH4/c1-2-6-22(18-7-9-20(10-8-18)33-17-31-13-4-3-5-14-31)30-25(32)19(16-28)15-23-21(27)11-12-24(26)29-23;1-2-6-22(18-7-9-20(10-8-18)33-17-31-13-4-3-5-14-31)30-25(32)19(16-28)15-23-21(26)11-12-24(27)29-23;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*7-12,15,22H,2-6,13-14,17H2,1H3,(H,30,32);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*19-15+;2*18-14+;19-15+;;;;/t;;21-;20-;21-;;;;/m..000..../s1
InChIKeyUUMQOUYSUNWKSU-LWHDEQAGSA-N
MW2183.80 g/mol
LogP28.45
Rot. Bonds36

About (E)-3-(6-bromo-3-fluoro-2-pyridinyl)-2-cyano-N-[1-[4-(piperidin-1-ylmethoxy)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-(piperidin-1-ylmethoxy)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-[4-(piperidin-1-ylmethoxy)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-(piperidin-1-ylmethoxy)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 161197185) has the molecular formula C123H134BrCl3FN17O8 and a molecular weight of 2183.80 g/mol. Its IUPAC name is (E)-3-(6-bromo-3-fluoro-2-pyridinyl)-2-cyano-N-[1-[4-(piperidin-1-ylmethoxy)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-(piperidin-1-ylmethoxy)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-[4-(piperidin-1-ylmethoxy)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-(piperidin-1-ylmethoxy)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 CID161197185
Molecular FormulaC123H134BrCl3FN17O8
Molecular Weight2183.80 g/mol
Exact Mass2179.88
IUPAC Name(E)-3-(6-bromo-3-fluoro-2-pyridinyl)-2-cyano-N-[1-[4-(piperidin-1-ylmethoxy)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-(piperidin-1-ylmethoxy)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)c1ccc(OCN2CCCCC2)cc1.CCCC(NC(=O)/C(C#N)=C/c1nc(Cl)ccc1Cl)c1ccc(OCN2CCCCC2)cc1.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/C25H28BrFN4O2.C25H28Cl2N4O2.C23H20ClN3O.C23H21N3O2.C23H21N3O.4CH4/c1-2-6-22(18-7-9-20(10-8-18)33-17-31-13-4-3-5-14-31)30-25(32)19(16-28)15-23-21(27)11-12-24(26)29-23;1-2-6-22(18-7-9-20(10-8-18)33-17-31-13-4-3-5-14-31)30-25(32)19(16-28)15-23-21(26)11-12-24(27)29-23;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*7-12,15,22H,2-6,13-14,17H2,1H3,(H,30,32);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*19-15+;2*18-14+;19-15+;;;;/t;;21-;20-;21-;;;;/m..000..../s1
InChIKeyUUMQOUYSUNWKSU-LWHDEQAGSA-N
XLogP28.45
TPSA374.07 Ų
H-Bond Donors6
H-Bond Acceptors20
Rotatable Bonds36
Heavy Atoms153
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002183.80
LogP ≤ 528.45
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-[4-(piperidin-1-ylmethoxy)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-(piperidin-1-ylmethoxy)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-[4-(piperidin-1-ylmethoxy)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-(piperidin-1-ylmethoxy)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-[4-(piperidin-1-ylmethoxy)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-(piperidin-1-ylmethoxy)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 161197185) is (E)-3-(6-bromo-3-fluoro-2-pyridinyl)-2-cyano-N-[1-[4-(piperidin-1-ylmethoxy)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-(piperidin-1-ylmethoxy)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-[4-(piperidin-1-ylmethoxy)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-(piperidin-1-ylmethoxy)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-[4-(piperidin-1-ylmethoxy)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-(piperidin-1-ylmethoxy)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)c1ccc(OCN2CCCCC2)cc1.CCCC(NC(=O)/C(C#N)=C/c1nc(Cl)ccc1Cl)c1ccc(OCN2CCCCC2)cc1.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-[4-(piperidin-1-ylmethoxy)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-(piperidin-1-ylmethoxy)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 UUMQOUYSUNWKSU-LWHDEQAGSA-N. The full InChI is InChI=1S/C25H28BrFN4O2.C25H28Cl2N4O2.C23H20ClN3O.C23H21N3O2.C23H21N3O.4CH4/c1-2-6-22(18-7-9-20(10-8-18)33-17-31-13-4-3-5-14-31)30-25(32)19(16-28)15-23-21(27)11-12-24(26)29-23;1-2-6-22(18-7-9-20(10-8-18)33-17-31-13-4-3-5-14-31)30-25(32)19(16-28)15-23-21(26)11-12-24(27)29-23;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*7-12,15,22H,2-6,13-14,17H2,1H3,(H,30,32);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*19-15+;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-[4-(piperidin-1-ylmethoxy)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-(piperidin-1-ylmethoxy)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-[4-(piperidin-1-ylmethoxy)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-(piperidin-1-ylmethoxy)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 2183.80 g/mol, XLogP of 28.45, 36 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-[4-(piperidin-1-ylmethoxy)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-(piperidin-1-ylmethoxy)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 161197185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).