N-[2-[6-(5-chloro-2,4-difluorophenyl)-5-fluoro-4-(2-fluoropropan-2-yl)-2-pyridinyl]-2-phenylethyl]formamide;2-[(E)-1-fluoroethyliminomethyl]-6-methoxy-4-methylaniline

C34H34ClF5N4O2 — CID 169265009

IUPACN-[2-[6-(5-chloro-2,4-difluorophenyl)-5-fluoro-4-(2-fluoropropan-2-yl)-2-pyridinyl]-2-phenylethyl]formamide;2-[(E)-1-fluoroethyliminomethyl]-6-methoxy-4-methylaniline
SMILESCC(C)(F)c1cc(C(CNC=O)c2ccccc2)nc(-c2cc(Cl)c(F)cc2F)c1F.COc1cc(C)cc(/C=N/C(C)F)c1N
InChIInChI=1S/C23H19ClF4N2O.C11H15FN2O/c1-23(2,28)16-9-20(15(11-29-12-31)13-6-4-3-5-7-13)30-22(21(16)27)14-8-17(24)19(26)10-18(14)25;1-7-4-9(6-14-8(2)12)11(13)10(5-7)15-3/h3-10,12,15H,11H2,1-2H3,(H,29,31);4-6,8H,13H2,1-3H3/b;14-6+
InChIKeyPFKSEEPBDKTCKA-ULYWWGBFSA-N
MW661.12 g/mol
LogP8.22
Rot. Bonds10

About N-[2-[6-(5-chloro-2,4-difluorophenyl)-5-fluoro-4-(2-fluoropropan-2-yl)-2-pyridinyl]-2-phenylethyl]formamide;2-[(E)-1-fluoroethyliminomethyl]-6-methoxy-4-methylaniline

N-[2-[6-(5-chloro-2,4-difluorophenyl)-5-fluoro-4-(2-fluoropropan-2-yl)-2-pyridinyl]-2-phenylethyl]formamide;2-[(E)-1-fluoroethyliminomethyl]-6-methoxy-4-methylaniline (PubChem CID 169265009) has the molecular formula C34H34ClF5N4O2 and a molecular weight of 661.12 g/mol. Its IUPAC name is N-[2-[6-(5-chloro-2,4-difluorophenyl)-5-fluoro-4-(2-fluoropropan-2-yl)-2-pyridinyl]-2-phenylethyl]formamide;2-[(E)-1-fluoroethyliminomethyl]-6-methoxy-4-methylaniline.

Molecular Properties

Compound NameN-[2-[6-(5-chloro-2,4-difluorophenyl)-5-fluoro-4-(2-fluoropropan-2-yl)-2-pyridinyl]-2-phenylethyl]formamide;2-[(E)-1-fluoroethyliminomethyl]-6-methoxy-4-methylaniline
PubChem CID169265009
Molecular FormulaC34H34ClF5N4O2
Molecular Weight661.12 g/mol
Exact Mass660.23
IUPAC NameN-[2-[6-(5-chloro-2,4-difluorophenyl)-5-fluoro-4-(2-fluoropropan-2-yl)-2-pyridinyl]-2-phenylethyl]formamide;2-[(E)-1-fluoroethyliminomethyl]-6-methoxy-4-methylaniline
SMILESCC(C)(F)c1cc(C(CNC=O)c2ccccc2)nc(-c2cc(Cl)c(F)cc2F)c1F.COc1cc(C)cc(/C=N/C(C)F)c1N
InChIInChI=1S/C23H19ClF4N2O.C11H15FN2O/c1-23(2,28)16-9-20(15(11-29-12-31)13-6-4-3-5-7-13)30-22(21(16)27)14-8-17(24)19(26)10-18(14)25;1-7-4-9(6-14-8(2)12)11(13)10(5-7)15-3/h3-10,12,15H,11H2,1-2H3,(H,29,31);4-6,8H,13H2,1-3H3/b;14-6+
InChIKeyPFKSEEPBDKTCKA-ULYWWGBFSA-N
XLogP8.22
TPSA89.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.12
LogP ≤ 58.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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'}

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Related Compounds

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-[(Z)-2-aminoprop-1-enyl]-6-methoxy-4-methylaniline;2,2-difluoro-3-[5-fluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]azetidine-1-carbaldehyde
CID 156896096
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
4-amino-N-[(2R)-2-[6-(5-chloro-2,4-difluorophenyl)-5-fluoro-2-pyridinyl]-2-cyclopropylethyl]-3-(cyclopropyliminomethyl)-5-methoxybenzamide
CID 169264624
4-amino-N-[2-[4-(2-amino-1,1-difluoro-2-oxoethyl)-6-(3-chloro-2,4-difluorophenyl)-5-fluoro-2-pyridinyl]pentyl]-3-(cyclopropyliminomethyl)-5-methoxybenzamide
CID 169264668
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-[(2S)-2-[6-(5-chloro-2,4-difluorophenyl)-5-fluoro-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-(3-fluorophenyl)-2-hydroxyethyl]-3-[(E)-difluoromethyliminomethyl]-5-methoxybenzamide
CID 169264789
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

Frequently Asked Questions

What is the IUPAC name of N-[2-[6-(5-chloro-2,4-difluorophenyl)-5-fluoro-4-(2-fluoropropan-2-yl)-2-pyridinyl]-2-phenylethyl]formamide;2-[(E)-1-fluoroethyliminomethyl]-6-methoxy-4-methylaniline?
The IUPAC name of N-[2-[6-(5-chloro-2,4-difluorophenyl)-5-fluoro-4-(2-fluoropropan-2-yl)-2-pyridinyl]-2-phenylethyl]formamide;2-[(E)-1-fluoroethyliminomethyl]-6-methoxy-4-methylaniline (CID 169265009) is N-[2-[6-(5-chloro-2,4-difluorophenyl)-5-fluoro-4-(2-fluoropropan-2-yl)-2-pyridinyl]-2-phenylethyl]formamide;2-[(E)-1-fluoroethyliminomethyl]-6-methoxy-4-methylaniline.
What is the SMILES notation for N-[2-[6-(5-chloro-2,4-difluorophenyl)-5-fluoro-4-(2-fluoropropan-2-yl)-2-pyridinyl]-2-phenylethyl]formamide;2-[(E)-1-fluoroethyliminomethyl]-6-methoxy-4-methylaniline?
The canonical SMILES for N-[2-[6-(5-chloro-2,4-difluorophenyl)-5-fluoro-4-(2-fluoropropan-2-yl)-2-pyridinyl]-2-phenylethyl]formamide;2-[(E)-1-fluoroethyliminomethyl]-6-methoxy-4-methylaniline is CC(C)(F)c1cc(C(CNC=O)c2ccccc2)nc(-c2cc(Cl)c(F)cc2F)c1F.COc1cc(C)cc(/C=N/C(C)F)c1N.
What is the InChIKey of N-[2-[6-(5-chloro-2,4-difluorophenyl)-5-fluoro-4-(2-fluoropropan-2-yl)-2-pyridinyl]-2-phenylethyl]formamide;2-[(E)-1-fluoroethyliminomethyl]-6-methoxy-4-methylaniline?
The InChIKey is PFKSEEPBDKTCKA-ULYWWGBFSA-N. The full InChI is InChI=1S/C23H19ClF4N2O.C11H15FN2O/c1-23(2,28)16-9-20(15(11-29-12-31)13-6-4-3-5-7-13)30-22(21(16)27)14-8-17(24)19(26)10-18(14)25;1-7-4-9(6-14-8(2)12)11(13)10(5-7)15-3/h3-10,12,15H,11H2,1-2H3,(H,29,31);4-6,8H,13H2,1-3H3/b;14-6+.
What are the key properties of N-[2-[6-(5-chloro-2,4-difluorophenyl)-5-fluoro-4-(2-fluoropropan-2-yl)-2-pyridinyl]-2-phenylethyl]formamide;2-[(E)-1-fluoroethyliminomethyl]-6-methoxy-4-methylaniline?
N-[2-[6-(5-chloro-2,4-difluorophenyl)-5-fluoro-4-(2-fluoropropan-2-yl)-2-pyridinyl]-2-phenylethyl]formamide;2-[(E)-1-fluoroethyliminomethyl]-6-methoxy-4-methylaniline has a molecular weight of 661.12 g/mol, XLogP of 8.22, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[6-(5-chloro-2,4-difluorophenyl)-5-fluoro-4-(2-fluoropropan-2-yl)-2-pyridinyl]-2-phenylethyl]formamide;2-[(E)-1-fluoroethyliminomethyl]-6-methoxy-4-methylaniline is sourced from PubChem (CID 169265009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).