(2E)-2-[[[4-[[3-(difluoromethyl)-5-fluorophenyl]methyl]-2-pyridinyl]amino]methylidene]-3-(methylamino)butanal

C19H20F3N3O — CID 156852831

IUPAC(2E)-2-[[[4-[[3-(difluoromethyl)-5-fluorophenyl]methyl]-2-pyridinyl]amino]methylidene]-3-(methylamino)butanal
SMILESCNC(C)/C(C=O)=C\Nc1cc(Cc2cc(F)cc(C(F)F)c2)ccn1
InChIInChI=1S/C19H20F3N3O/c1-12(23-2)16(11-26)10-25-18-8-13(3-4-24-18)5-14-6-15(19(21)22)9-17(20)7-14/h3-4,6-12,19,23H,5H2,1-2H3,(H,24,25)/b16-10-
InChIKeyPELFCJSQFYSJFT-YBEGLDIGSA-N
MW363.38 g/mol
LogP3.85
Rot. Bonds8

About (2E)-2-[[[4-[[3-(difluoromethyl)-5-fluorophenyl]methyl]-2-pyridinyl]amino]methylidene]-3-(methylamino)butanal

(2E)-2-[[[4-[[3-(difluoromethyl)-5-fluorophenyl]methyl]-2-pyridinyl]amino]methylidene]-3-(methylamino)butanal (PubChem CID 156852831) has the molecular formula C19H20F3N3O and a molecular weight of 363.38 g/mol. Its IUPAC name is (2E)-2-[[[4-[[3-(difluoromethyl)-5-fluorophenyl]methyl]-2-pyridinyl]amino]methylidene]-3-(methylamino)butanal.

Molecular Properties

Compound Name(2E)-2-[[[4-[[3-(difluoromethyl)-5-fluorophenyl]methyl]-2-pyridinyl]amino]methylidene]-3-(methylamino)butanal
PubChem CID156852831
Molecular FormulaC19H20F3N3O
Molecular Weight363.38 g/mol
Exact Mass363.16
IUPAC Name(2E)-2-[[[4-[[3-(difluoromethyl)-5-fluorophenyl]methyl]-2-pyridinyl]amino]methylidene]-3-(methylamino)butanal
SMILESCNC(C)/C(C=O)=C\Nc1cc(Cc2cc(F)cc(C(F)F)c2)ccn1
InChIInChI=1S/C19H20F3N3O/c1-12(23-2)16(11-26)10-25-18-8-13(3-4-24-18)5-14-6-15(19(21)22)9-17(20)7-14/h3-4,6-12,19,23H,5H2,1-2H3,(H,24,25)/b16-10-
InChIKeyPELFCJSQFYSJFT-YBEGLDIGSA-N
XLogP3.85
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.38
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (2E)-2-[[[4-[[3-(difluoromethyl)-5-fluorophenyl]methyl]-2-pyridinyl]amino]methylidene]-3-(methylamino)butanal 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-[[3-(difluoromethyl)-5-fluorophenyl]methyl]pyridine
CID 175818404
1-[4-[[3-(difluoromethyl)-5-fluorophenyl]methyl]-2-pyridinyl]-N-methylpyrazole-3-carboxamide
CID 156852836
(E)-3-[[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]amino]-4-hydroxy-N-methyl-2-[1-(methylamino)ethyl]but-2-enamide
CID 156852758
[(E)-3-carbamoyl-2-[[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]amino]-4-(methylamino)pent-2-enyl] formate
CID 167515457
ethyl 1-[4-[[3-(difluoromethyl)-5-fluorophenyl]methyl]-2-pyridinyl]-3-methylpyrazole-4-carboxylate
CID 156852713
(2E)-2-[[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]hydrazinylidene]-3-(methylamino)propanal
CID 156852805
N-[4-[(3-cyano-5-fluorophenyl)methyl]-2-pyridinyl]-2,3-dihydro-1H-indole-4-carboxamide
CID 122655110
1-[4-[[3-(difluoromethyl)-5-fluorophenyl]methyl]-2-pyridinyl]-4,5,6,7-tetrahydropyrazolo[4,5-c]pyridine
CID 172828570
N-[4-(difluoromethyl)-2-pyridinyl]benzamide
CID 118627561
[1-[4-[(3,5-difluorophenyl)methyl]-2-pyridinyl]-2,3-dihydroindol-4-yl]-(methylamino)methanol
CID 129214783
4-(4-chlorophenyl)-3-(3,5-difluorophenyl)-N-methylbutan-2-amine
CID 142807611
4-[2-(3-bromo-5-fluorophenyl)-2-(methylamino)ethyl]pyridin-2-amine
CID 66425232

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[[[4-[[3-(difluoromethyl)-5-fluorophenyl]methyl]-2-pyridinyl]amino]methylidene]-3-(methylamino)butanal?
The IUPAC name of (2E)-2-[[[4-[[3-(difluoromethyl)-5-fluorophenyl]methyl]-2-pyridinyl]amino]methylidene]-3-(methylamino)butanal (CID 156852831) is (2E)-2-[[[4-[[3-(difluoromethyl)-5-fluorophenyl]methyl]-2-pyridinyl]amino]methylidene]-3-(methylamino)butanal.
What is the SMILES notation for (2E)-2-[[[4-[[3-(difluoromethyl)-5-fluorophenyl]methyl]-2-pyridinyl]amino]methylidene]-3-(methylamino)butanal?
The canonical SMILES for (2E)-2-[[[4-[[3-(difluoromethyl)-5-fluorophenyl]methyl]-2-pyridinyl]amino]methylidene]-3-(methylamino)butanal is CNC(C)/C(C=O)=C\Nc1cc(Cc2cc(F)cc(C(F)F)c2)ccn1.
What is the InChIKey of (2E)-2-[[[4-[[3-(difluoromethyl)-5-fluorophenyl]methyl]-2-pyridinyl]amino]methylidene]-3-(methylamino)butanal?
The InChIKey is PELFCJSQFYSJFT-YBEGLDIGSA-N. The full InChI is InChI=1S/C19H20F3N3O/c1-12(23-2)16(11-26)10-25-18-8-13(3-4-24-18)5-14-6-15(19(21)22)9-17(20)7-14/h3-4,6-12,19,23H,5H2,1-2H3,(H,24,25)/b16-10-.
What are the key properties of (2E)-2-[[[4-[[3-(difluoromethyl)-5-fluorophenyl]methyl]-2-pyridinyl]amino]methylidene]-3-(methylamino)butanal?
(2E)-2-[[[4-[[3-(difluoromethyl)-5-fluorophenyl]methyl]-2-pyridinyl]amino]methylidene]-3-(methylamino)butanal has a molecular weight of 363.38 g/mol, XLogP of 3.85, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[[[4-[[3-(difluoromethyl)-5-fluorophenyl]methyl]-2-pyridinyl]amino]methylidene]-3-(methylamino)butanal is sourced from PubChem (CID 156852831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).