4-[(Z)-1-[[2-[6-(5-chloro-2,4-difluorophenyl)-5-ethyl-4-methyl-2-pyridinyl]-2-(4-fluorophenyl)ethyl]amino]prop-1-enyl]-2-[(E)-1-fluoroethyliminomethyl]-6-methoxyaniline;ethene;methanamine;methanol;propane

C42H56ClF4N5O2 — CID 169234017

IUPAC4-[(Z)-1-[[2-[6-(5-chloro-2,4-difluorophenyl)-5-ethyl-4-methyl-2-pyridinyl]-2-(4-fluorophenyl)ethyl]amino]prop-1-enyl]-2-[(E)-1-fluoroethyliminomethyl]-6-methoxyaniline;ethene;methanamine;methanol;propane
SMILESC/C=C(\NCC(c1ccc(F)cc1)c1cc(C)c(CC)c(-c2cc(Cl)c(F)cc2F)n1)c1cc(/C=N/C(C)F)c(N)c(OC)c1.C=C.CCC.CN.CO
InChIInChI=1S/C35H35ClF4N4O.C3H8.C2H4.CH5N.CH4O/c1-6-25-19(3)12-32(44-35(25)26-15-28(36)30(40)16-29(26)39)27(21-8-10-24(38)11-9-21)18-43-31(7-2)22-13-23(17-42-20(4)37)34(41)33(14-22)45-5;1-3-2;3*1-2/h7-17,20,27,43H,6,18,41H2,1-5H3;3H2,1-2H3;1-2H2;2H2,1H3;2H,1H3/b31-7-,42-17+;;;;
InChIKeyZVKNINHMGXGSBB-XOPFCDNDSA-N
MW774.39 g/mol
LogP10.20
Rot. Bonds11

About 4-[(Z)-1-[[2-[6-(5-chloro-2,4-difluorophenyl)-5-ethyl-4-methyl-2-pyridinyl]-2-(4-fluorophenyl)ethyl]amino]prop-1-enyl]-2-[(E)-1-fluoroethyliminomethyl]-6-methoxyaniline;ethene;methanamine;methanol;propane

4-[(Z)-1-[[2-[6-(5-chloro-2,4-difluorophenyl)-5-ethyl-4-methyl-2-pyridinyl]-2-(4-fluorophenyl)ethyl]amino]prop-1-enyl]-2-[(E)-1-fluoroethyliminomethyl]-6-methoxyaniline;ethene;methanamine;methanol;propane (PubChem CID 169234017) has the molecular formula C42H56ClF4N5O2 and a molecular weight of 774.39 g/mol. Its IUPAC name is 4-[(Z)-1-[[2-[6-(5-chloro-2,4-difluorophenyl)-5-ethyl-4-methyl-2-pyridinyl]-2-(4-fluorophenyl)ethyl]amino]prop-1-enyl]-2-[(E)-1-fluoroethyliminomethyl]-6-methoxyaniline;ethene;methanamine;methanol;propane.

Molecular Properties

Compound Name4-[(Z)-1-[[2-[6-(5-chloro-2,4-difluorophenyl)-5-ethyl-4-methyl-2-pyridinyl]-2-(4-fluorophenyl)ethyl]amino]prop-1-enyl]-2-[(E)-1-fluoroethyliminomethyl]-6-methoxyaniline;ethene;methanamine;methanol;propane
PubChem CID169234017
Molecular FormulaC42H56ClF4N5O2
Molecular Weight774.39 g/mol
Exact Mass773.41
IUPAC Name4-[(Z)-1-[[2-[6-(5-chloro-2,4-difluorophenyl)-5-ethyl-4-methyl-2-pyridinyl]-2-(4-fluorophenyl)ethyl]amino]prop-1-enyl]-2-[(E)-1-fluoroethyliminomethyl]-6-methoxyaniline;ethene;methanamine;methanol;propane
SMILESC/C=C(\NCC(c1ccc(F)cc1)c1cc(C)c(CC)c(-c2cc(Cl)c(F)cc2F)n1)c1cc(/C=N/C(C)F)c(N)c(OC)c1.C=C.CCC.CN.CO
InChIInChI=1S/C35H35ClF4N4O.C3H8.C2H4.CH5N.CH4O/c1-6-25-19(3)12-32(44-35(25)26-15-28(36)30(40)16-29(26)39)27(21-8-10-24(38)11-9-21)18-43-31(7-2)22-13-23(17-42-20(4)37)34(41)33(14-22)45-5;1-3-2;3*1-2/h7-17,20,27,43H,6,18,41H2,1-5H3;3H2,1-2H3;1-2H2;2H2,1H3;2H,1H3/b31-7-,42-17+;;;;
InChIKeyZVKNINHMGXGSBB-XOPFCDNDSA-N
XLogP10.20
TPSA118.78 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500774.39
LogP ≤ 510.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Analyze 4-[(Z)-1-[[2-[6-(5-chloro-2,4-difluorophenyl)-5-ethyl-4-methyl-2-pyridinyl]-2-(4-fluorophenyl)ethyl]amino]prop-1-enyl]-2-[(E)-1-fluoroethyliminomethyl]-6-methoxyaniline;ethene;methanamine;methanol;propane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[(E)-3-(3-chloro-4-fluoro-5-methylphenyl)-4,4,4-trifluorobut-1-enyl]-N-[(6-chloro-3-pyridinyl)methoxy]-2-methoxyaniline
CID 134222016
N-[2-[6-(4-fluorophenyl)-4-methyl-5-(3,3,3-trifluoropropyl)-2-pyridinyl]pentyl]formamide;4-methyl-2-(methyliminomethyl)-6-(trifluoromethoxy)aniline
CID 156809885
4-[2-[6-(3-chloro-4-fluorophenyl)-4-methyl-5-(2,2,2-trifluoroethoxy)-2-pyridinyl]-2-cyclopropylethyl]-2-methoxy-6-(methyliminomethyl)aniline;(Z)-prop-1-en-1-amine
CID 156809919
2-[6-(5-chloro-2,4-difluorophenyl)-5-ethoxy-4-ethyl-2-pyridinyl]-N-[1-(3-chloro-8-methoxy-2-methylquinolin-6-yl)ethenyl]-2-(4-fluorophenyl)ethanamine
CID 169233988
6-[2-[1-[4-Amino-3-(3-fluoropropyliminomethyl)-5-methoxyphenyl]ethenylamino]-1-(3-fluorophenyl)ethyl]-2-(2,3-dichloro-4-methylphenyl)-4-[[ethyl(methyl)amino]methyl]pyridin-3-ol
CID 169234208
2-[6-[2-[[4-Amino-3-(cyclopropyliminomethyl)-5-methoxyphenyl]methylideneamino]-1-(5-fluorocyclohexa-2,4-dien-1-yl)ethyl]-3-fluoro-2-(2,4,5-trifluorophenyl)-4-pyridinyl]propan-2-ol
CID 169264686
4-amino-N-[2-[6-(5-chloro-2,4-difluorophenyl)-5-fluoro-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-phenylethyl]-3-(cyclopropyliminomethyl)-5-methoxybenzamide
CID 169264709
2-[6-[2-[[4-amino-3-[(E)-difluoromethyliminomethyl]-5-methoxyphenyl]methylideneamino]-1-cyclohexa-2,4-dien-1-ylethyl]-2-(2,3-dichloro-4-fluorophenyl)-3-fluoro-4-pyridinyl]propan-2-ol
CID 169264748
4-amino-N-[2-[6-(5-chloro-2,4-difluorophenyl)-3,5-difluoro-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-cyclohexa-2,4-dien-1-ylethyl]-3-(cyclopropyliminomethyl)-5-methoxybenzamide
CID 169264798
4-amino-N-[2-[6-(5-chloro-2,4-difluorophenyl)-5-fluoro-4-(3-hydroxypentan-3-yl)-2-pyridinyl]-2-phenylethyl]-3-(cyclopropyliminomethyl)-5-methoxybenzamide
CID 169264812
6-[2-[[4-Amino-3-methoxy-5-(propyliminomethyl)benzoyl]amino]-1-phenylethyl]-2-(5-chloro-2,4-difluorophenyl)-3-fluoropyridine-4-carboxamide
CID 169264815
4-amino-N-[(2R)-2-[6-(3-chloro-2,4-difluorophenyl)-5-fluoro-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-phenylethyl]-3-[(E)-(1-fluorocyclopropyl)iminomethyl]-5-methoxybenzamide
CID 169264828

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-1-[[2-[6-(5-chloro-2,4-difluorophenyl)-5-ethyl-4-methyl-2-pyridinyl]-2-(4-fluorophenyl)ethyl]amino]prop-1-enyl]-2-[(E)-1-fluoroethyliminomethyl]-6-methoxyaniline;ethene;methanamine;methanol;propane?
The IUPAC name of 4-[(Z)-1-[[2-[6-(5-chloro-2,4-difluorophenyl)-5-ethyl-4-methyl-2-pyridinyl]-2-(4-fluorophenyl)ethyl]amino]prop-1-enyl]-2-[(E)-1-fluoroethyliminomethyl]-6-methoxyaniline;ethene;methanamine;methanol;propane (CID 169234017) is 4-[(Z)-1-[[2-[6-(5-chloro-2,4-difluorophenyl)-5-ethyl-4-methyl-2-pyridinyl]-2-(4-fluorophenyl)ethyl]amino]prop-1-enyl]-2-[(E)-1-fluoroethyliminomethyl]-6-methoxyaniline;ethene;methanamine;methanol;propane.
What is the SMILES notation for 4-[(Z)-1-[[2-[6-(5-chloro-2,4-difluorophenyl)-5-ethyl-4-methyl-2-pyridinyl]-2-(4-fluorophenyl)ethyl]amino]prop-1-enyl]-2-[(E)-1-fluoroethyliminomethyl]-6-methoxyaniline;ethene;methanamine;methanol;propane?
The canonical SMILES for 4-[(Z)-1-[[2-[6-(5-chloro-2,4-difluorophenyl)-5-ethyl-4-methyl-2-pyridinyl]-2-(4-fluorophenyl)ethyl]amino]prop-1-enyl]-2-[(E)-1-fluoroethyliminomethyl]-6-methoxyaniline;ethene;methanamine;methanol;propane is C/C=C(\NCC(c1ccc(F)cc1)c1cc(C)c(CC)c(-c2cc(Cl)c(F)cc2F)n1)c1cc(/C=N/C(C)F)c(N)c(OC)c1.C=C.CCC.CN.CO.
What is the InChIKey of 4-[(Z)-1-[[2-[6-(5-chloro-2,4-difluorophenyl)-5-ethyl-4-methyl-2-pyridinyl]-2-(4-fluorophenyl)ethyl]amino]prop-1-enyl]-2-[(E)-1-fluoroethyliminomethyl]-6-methoxyaniline;ethene;methanamine;methanol;propane?
The InChIKey is ZVKNINHMGXGSBB-XOPFCDNDSA-N. The full InChI is InChI=1S/C35H35ClF4N4O.C3H8.C2H4.CH5N.CH4O/c1-6-25-19(3)12-32(44-35(25)26-15-28(36)30(40)16-29(26)39)27(21-8-10-24(38)11-9-21)18-43-31(7-2)22-13-23(17-42-20(4)37)34(41)33(14-22)45-5;1-3-2;3*1-2/h7-17,20,27,43H,6,18,41H2,1-5H3;3H2,1-2H3;1-2H2;2H2,1H3;2H,1H3/b31-7-,42-17+;;;;.
What are the key properties of 4-[(Z)-1-[[2-[6-(5-chloro-2,4-difluorophenyl)-5-ethyl-4-methyl-2-pyridinyl]-2-(4-fluorophenyl)ethyl]amino]prop-1-enyl]-2-[(E)-1-fluoroethyliminomethyl]-6-methoxyaniline;ethene;methanamine;methanol;propane?
4-[(Z)-1-[[2-[6-(5-chloro-2,4-difluorophenyl)-5-ethyl-4-methyl-2-pyridinyl]-2-(4-fluorophenyl)ethyl]amino]prop-1-enyl]-2-[(E)-1-fluoroethyliminomethyl]-6-methoxyaniline;ethene;methanamine;methanol;propane has a molecular weight of 774.39 g/mol, XLogP of 10.20, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-1-[[2-[6-(5-chloro-2,4-difluorophenyl)-5-ethyl-4-methyl-2-pyridinyl]-2-(4-fluorophenyl)ethyl]amino]prop-1-enyl]-2-[(E)-1-fluoroethyliminomethyl]-6-methoxyaniline;ethene;methanamine;methanol;propane is sourced from PubChem (CID 169234017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).