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

C35H35ClF4N4O — CID 169234018

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
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
InChIInChI=1S/C35H35ClF4N4O/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/h7-17,20,27,43H,6,18,41H2,1-5H3/b31-7-,42-17+
InChIKeyYXIXSLGRZOFBPJ-VKPWWHGYSA-N
MW639.14 g/mol
LogP8.80
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

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 (PubChem CID 169234018) has the molecular formula C35H35ClF4N4O and a molecular weight of 639.14 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.

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
PubChem CID169234018
Molecular FormulaC35H35ClF4N4O
Molecular Weight639.14 g/mol
Exact Mass638.24
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
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
InChIInChI=1S/C35H35ClF4N4O/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/h7-17,20,27,43H,6,18,41H2,1-5H3/b31-7-,42-17+
InChIKeyYXIXSLGRZOFBPJ-VKPWWHGYSA-N
XLogP8.80
TPSA72.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.14
LogP ≤ 58.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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': '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 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

2-(3-chlorophenyl)-4-(4-methoxyphenyl)-6,7-dihydro-5H-pyrido[3,2-d][1]benzazepine
CID 44425660
(1S)-1-(5-chloropyridin-2-yl)-N-[(4-fluoro-3-methoxyphenyl)methyl]-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethanamine
CID 58920269
1-(5-chloropyridin-2-yl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenyl-N-[[3-(trifluoromethoxy)phenyl]methyl]ethanamine
CID 58921036
1-(5-chloropyridin-2-yl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-N-[(3-methoxyphenyl)methyl]-2-phenylethanamine
CID 58921153
1-(5-chloro-2-pyridinyl)-N-[(4-fluoro-3-methoxyphenyl)methyl]-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethanamine
CID 72463263
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
3-chloro-N-[(2-fluoro-5-methoxyphenyl)methyl]-6-[(1E,3E)-1-(hexan-2-ylideneamino)hexa-1,3-dien-2-yl]quinolin-4-amine
CID 145244605
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-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-6-chloro-4-methylaniline;N-[2-[5-ethoxy-6-(4-fluorophenyl)-4-methyl-2-pyridinyl]ethyl]formamide;formaldehyde;methanamine
CID 169241034

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?
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 (CID 169234018) 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.
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?
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 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.
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?
The InChIKey is YXIXSLGRZOFBPJ-VKPWWHGYSA-N. The full InChI is InChI=1S/C35H35ClF4N4O/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/h7-17,20,27,43H,6,18,41H2,1-5H3/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?
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 has a molecular weight of 639.14 g/mol, XLogP of 8.80, 11 rotatable bonds, 2 hydrogen bond donors, and 5 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 is sourced from PubChem (CID 169234018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).