4-[[2-cyclopropyl-2-[4-cyclopropyl-5-fluoro-6-(4-fluorophenyl)-2-pyridinyl]ethyl]iminomethyl]-2-(cyclopropyliminomethyl)-6-methoxyaniline

C31H32F2N4O — CID 169264849

IUPAC4-[[2-cyclopropyl-2-[4-cyclopropyl-5-fluoro-6-(4-fluorophenyl)-2-pyridinyl]ethyl]iminomethyl]-2-(cyclopropyliminomethyl)-6-methoxyaniline
SMILESCOc1cc(/C=N/CC(c2cc(C3CC3)c(F)c(-c3ccc(F)cc3)n2)C2CC2)cc(/C=N/C2CC2)c1N
InChIInChI=1S/C31H32F2N4O/c1-38-28-13-18(12-22(30(28)34)16-36-24-10-11-24)15-35-17-26(20-4-5-20)27-14-25(19-2-3-19)29(33)31(37-27)21-6-8-23(32)9-7-21/h6-9,12-16,19-20,24,26H,2-5,10-11,17,34H2,1H3/b35-15+,36-16+
InChIKeyMPFFSTBSDOXPIV-KTGRAOHMSA-N
MW514.62 g/mol
LogP6.69
Rot. Bonds10

About 4-[[2-cyclopropyl-2-[4-cyclopropyl-5-fluoro-6-(4-fluorophenyl)-2-pyridinyl]ethyl]iminomethyl]-2-(cyclopropyliminomethyl)-6-methoxyaniline

4-[[2-cyclopropyl-2-[4-cyclopropyl-5-fluoro-6-(4-fluorophenyl)-2-pyridinyl]ethyl]iminomethyl]-2-(cyclopropyliminomethyl)-6-methoxyaniline (PubChem CID 169264849) has the molecular formula C31H32F2N4O and a molecular weight of 514.62 g/mol. Its IUPAC name is 4-[[2-cyclopropyl-2-[4-cyclopropyl-5-fluoro-6-(4-fluorophenyl)-2-pyridinyl]ethyl]iminomethyl]-2-(cyclopropyliminomethyl)-6-methoxyaniline.

Molecular Properties

Compound Name4-[[2-cyclopropyl-2-[4-cyclopropyl-5-fluoro-6-(4-fluorophenyl)-2-pyridinyl]ethyl]iminomethyl]-2-(cyclopropyliminomethyl)-6-methoxyaniline
PubChem CID169264849
Molecular FormulaC31H32F2N4O
Molecular Weight514.62 g/mol
Exact Mass514.25
IUPAC Name4-[[2-cyclopropyl-2-[4-cyclopropyl-5-fluoro-6-(4-fluorophenyl)-2-pyridinyl]ethyl]iminomethyl]-2-(cyclopropyliminomethyl)-6-methoxyaniline
SMILESCOc1cc(/C=N/CC(c2cc(C3CC3)c(F)c(-c3ccc(F)cc3)n2)C2CC2)cc(/C=N/C2CC2)c1N
InChIInChI=1S/C31H32F2N4O/c1-38-28-13-18(12-22(30(28)34)16-36-24-10-11-24)15-35-17-26(20-4-5-20)27-14-25(19-2-3-19)29(33)31(37-27)21-6-8-23(32)9-7-21/h6-9,12-16,19-20,24,26H,2-5,10-11,17,34H2,1H3/b35-15+,36-16+
InChIKeyMPFFSTBSDOXPIV-KTGRAOHMSA-N
XLogP6.69
TPSA72.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.62
LogP ≤ 56.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[(E)-2-[6-[(E)-2-(4-amino-3-methoxyphenyl)ethenyl]-2-pyridinyl]ethenyl]-2-methoxyaniline
CID 24785416
2-(N-ethyl-C-methylcarbonimidoyl)-4-(4-fluorophenyl)-6-methoxy-N-(1-pyridin-3-ylethenyl)aniline
CID 89347803
3-[1-[5-(2,4-Difluorophenyl)-3-methoxy-2-(1-pyridin-3-ylethenylamino)phenyl]ethylideneamino]-2-ethylpentanamide
CID 89347906
6-(3,5-Difluorophenyl)-8-methoxy-4-(2-methylpropyl)-2-pyridin-3-yl-1,4-dihydroquinazoline
CID 123261659
(4E)-6-(4-fluorophenyl)-8-methoxy-3-methyl-4-pentylidene-2-pyridin-3-yl-2,3-dihydro-1H-quinoline
CID 123323192
7-[2-(4-Fluoro-5-methoxy-2-prop-1-enylphenyl)-3-pyridinyl]-3,4-dimethyl-3,4-dihydro-1-benzazepin-5-imine
CID 123323280
(4E)-4-[(2-ethenylpiperidin-3-yl)methylidene]-6-(2-fluoro-3-methylphenyl)-8-methoxy-2-pyridin-3-yl-2,3-dihydro-1H-quinoline
CID 123337710
7-(3-fluorophenyl)-9-methoxy-N-methyl-2-pyrazin-2-yl-1-benzazepin-5-imine
CID 123428652
5-ethyl-7-(3-fluorophenyl)-9-methoxy-2-pyridin-2-yl-3H-1-benzazepine
CID 123507676
N-butyl-6-(4-fluorocyclohexa-2,4-dien-1-yl)-8-methoxy-2-(2,3,4,5-tetrahydropyridin-3-yl)quinolin-4-amine
CID 123551125
6-(3-ethenyl-5-fluorophenyl)-8-methoxy-N,N-dimethyl-3-methylidene-2-pyridin-3-yl-4H-quinolin-4-amine
CID 123568828
4-[2-(4-Fluoro-3-methylphenyl)-5-methoxy-3-pyridinyl]-2-methanimidoylaniline
CID 123754097

Frequently Asked Questions

What is the IUPAC name of 4-[[2-cyclopropyl-2-[4-cyclopropyl-5-fluoro-6-(4-fluorophenyl)-2-pyridinyl]ethyl]iminomethyl]-2-(cyclopropyliminomethyl)-6-methoxyaniline?
The IUPAC name of 4-[[2-cyclopropyl-2-[4-cyclopropyl-5-fluoro-6-(4-fluorophenyl)-2-pyridinyl]ethyl]iminomethyl]-2-(cyclopropyliminomethyl)-6-methoxyaniline (CID 169264849) is 4-[[2-cyclopropyl-2-[4-cyclopropyl-5-fluoro-6-(4-fluorophenyl)-2-pyridinyl]ethyl]iminomethyl]-2-(cyclopropyliminomethyl)-6-methoxyaniline.
What is the SMILES notation for 4-[[2-cyclopropyl-2-[4-cyclopropyl-5-fluoro-6-(4-fluorophenyl)-2-pyridinyl]ethyl]iminomethyl]-2-(cyclopropyliminomethyl)-6-methoxyaniline?
The canonical SMILES for 4-[[2-cyclopropyl-2-[4-cyclopropyl-5-fluoro-6-(4-fluorophenyl)-2-pyridinyl]ethyl]iminomethyl]-2-(cyclopropyliminomethyl)-6-methoxyaniline is COc1cc(/C=N/CC(c2cc(C3CC3)c(F)c(-c3ccc(F)cc3)n2)C2CC2)cc(/C=N/C2CC2)c1N.
What is the InChIKey of 4-[[2-cyclopropyl-2-[4-cyclopropyl-5-fluoro-6-(4-fluorophenyl)-2-pyridinyl]ethyl]iminomethyl]-2-(cyclopropyliminomethyl)-6-methoxyaniline?
The InChIKey is MPFFSTBSDOXPIV-KTGRAOHMSA-N. The full InChI is InChI=1S/C31H32F2N4O/c1-38-28-13-18(12-22(30(28)34)16-36-24-10-11-24)15-35-17-26(20-4-5-20)27-14-25(19-2-3-19)29(33)31(37-27)21-6-8-23(32)9-7-21/h6-9,12-16,19-20,24,26H,2-5,10-11,17,34H2,1H3/b35-15+,36-16+.
What are the key properties of 4-[[2-cyclopropyl-2-[4-cyclopropyl-5-fluoro-6-(4-fluorophenyl)-2-pyridinyl]ethyl]iminomethyl]-2-(cyclopropyliminomethyl)-6-methoxyaniline?
4-[[2-cyclopropyl-2-[4-cyclopropyl-5-fluoro-6-(4-fluorophenyl)-2-pyridinyl]ethyl]iminomethyl]-2-(cyclopropyliminomethyl)-6-methoxyaniline has a molecular weight of 514.62 g/mol, XLogP of 6.69, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-cyclopropyl-2-[4-cyclopropyl-5-fluoro-6-(4-fluorophenyl)-2-pyridinyl]ethyl]iminomethyl]-2-(cyclopropyliminomethyl)-6-methoxyaniline is sourced from PubChem (CID 169264849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).