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

C37H41Cl2F2N5O2 — CID 169234208

IUPAC6-[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
SMILESC=C(NCC(c1cccc(F)c1)c1cc(CN(C)CC)c(O)c(-c2ccc(C)c(Cl)c2Cl)n1)c1cc(/C=N/CCCF)c(N)c(OC)c1
InChIInChI=1S/C37H41Cl2F2N5O2/c1-6-46(4)21-27-17-31(45-36(37(27)47)29-12-11-22(2)33(38)34(29)39)30(24-9-7-10-28(41)16-24)20-44-23(3)25-15-26(19-43-14-8-13-40)35(42)32(18-25)48-5/h7,9-12,15-19,30,44,47H,3,6,8,13-14,20-21,42H2,1-2,4-5H3/b43-19+
InChIKeyWIFRRNJCVZKPLS-FIIZHFTISA-N
MW696.67 g/mol
LogP8.42
Rot. Bonds15

About 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

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 (PubChem CID 169234208) has the molecular formula C37H41Cl2F2N5O2 and a molecular weight of 696.67 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-[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
PubChem CID169234208
Molecular FormulaC37H41Cl2F2N5O2
Molecular Weight696.67 g/mol
Exact Mass695.26
IUPAC Name6-[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
SMILESC=C(NCC(c1cccc(F)c1)c1cc(CN(C)CC)c(O)c(-c2ccc(C)c(Cl)c2Cl)n1)c1cc(/C=N/CCCF)c(N)c(OC)c1
InChIInChI=1S/C37H41Cl2F2N5O2/c1-6-46(4)21-27-17-31(45-36(37(27)47)29-12-11-22(2)33(38)34(29)39)30(24-9-7-10-28(41)16-24)20-44-23(3)25-15-26(19-43-14-8-13-40)35(42)32(18-25)48-5/h7,9-12,15-19,30,44,47H,3,6,8,13-14,20-21,42H2,1-2,4-5H3/b43-19+
InChIKeyWIFRRNJCVZKPLS-FIIZHFTISA-N
XLogP8.42
TPSA96.00 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.67
LogP ≤ 58.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

6-[2-[1-[4-(Butan-2-ylideneamino)-3-methylphenyl]ethenylamino]-1-phenylethyl]-2-(2,3-dichloro-4-fluorophenyl)-4-[1-(methylamino)propan-2-yl]pyridin-3-ol
CID 169233872
4-amino-3-(cyclopropyliminomethyl)-N-[2-[6-(2,3-dichlorophenyl)-5-fluoro-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-(3-fluorophenyl)ethyl]-5-methoxybenzamide
CID 169264719
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-3-(cyclopropyliminomethyl)-N-[(2R)-2-[6-(2,3-dichloro-4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-phenylethyl]-5-methoxybenzamide
CID 169264941
2-[6-[2-[[4-Amino-3-(cyclopropyliminomethyl)-5-methoxyphenyl]methylideneamino]-1-(5-fluorocyclohexa-2,4-dien-1-yl)ethyl]-2-(2,3-dichloro-4-fluorophenyl)-3-fluoro-4-pyridinyl]propan-2-ol
CID 169264977
2-[2-(2,3-Dichlorophenyl)-6-[2-[[7-(difluoromethyl)-5-methoxy-7-azoniabicyclo[4.2.0]octa-1(6),2,4,7-tetraen-3-yl]methylideneamino]-1-phenylethyl]-3-fluoro-4-pyridinyl]propan-2-ol
CID 169265017
4-amino-N-[2-[6-(2,3-dichlorophenyl)-5-fluoro-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-(3-fluorophenyl)ethyl]-3-[(E)-difluoromethyliminomethyl]-5-methoxybenzamide
CID 169265037
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
N-[2-[6-[2-[2-[4-amino-3-[(E)-1-fluoroethyliminomethyl]-5-methoxyphenyl]propylamino]-1-phenylethyl]-2-(2-chloro-3,4-difluorophenyl)-3-methyl-4-pyridinyl]propyl]hydroxylamine
CID 172357648
4-[[[2-[6-(2-chloro-3-fluorophenyl)-5-ethoxy-4-methyl-2-pyridinyl]-2-cyclopropylethyl]amino]-cyclopropylidenemethyl]-2-[(E)-1-fluoroethyliminomethyl]-6-methoxyaniline
CID 172358173
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
CID 169234226
CID 169234226

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C(NCC(c1cccc(F)c1)c1cc(CN(C)CC)c(O)c(-c2ccc(C)c(Cl)c2Cl)n1)c1cc(/C=N/CCCF)c(N)c(OC)c1.
What is the InChIKey of 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?
The InChIKey is WIFRRNJCVZKPLS-FIIZHFTISA-N. The full InChI is InChI=1S/C37H41Cl2F2N5O2/c1-6-46(4)21-27-17-31(45-36(37(27)47)29-12-11-22(2)33(38)34(29)39)30(24-9-7-10-28(41)16-24)20-44-23(3)25-15-26(19-43-14-8-13-40)35(42)32(18-25)48-5/h7,9-12,15-19,30,44,47H,3,6,8,13-14,20-21,42H2,1-2,4-5H3/b43-19+.
What are the key properties of 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?
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 has a molecular weight of 696.67 g/mol, XLogP of 8.42, 15 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 169234208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).