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

C29H32F4N4O3 — CID 156896096

About 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

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 (PubChem CID 156896096) has the molecular formula C29H32F4N4O3 and a molecular weight of 560.59 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 156896096
• Molecular Formula: C29H32F4N4O3
• Molecular Weight: 560.59 g/mol
• Exact Mass: 560.24
• IUPAC Name: 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
• SMILES: CC(C)(O)c1cc(C2CN(C=O)C2(F)F)nc(-c2ccc(F)cc2)c1F.COc1cc(C)cc(/C=C(/C)N)c1N
• InChI: InChI=1S/C18H16F4N2O2.C11H16N2O/c1-17(2,26)12-7-14(13-8-24(9-25)18(13,21)22)23-16(15(12)20)10-3-5-11(19)6-4-10;1-7-4-9(6-8(2)12)11(13)10(5-7)14-3/h3-7,9,13,26H,8H2,1-2H3;4-6H,12-13H2,1-3H3/b;8-6-
• InChIKey: HDSSPEHQJWGZSS-SEUOEIGTSA-N
• XLogP: 5.31
• TPSA: 114.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.59
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CC(C)(O)c1cc(C2CN(C=O)C2(F)F)nc(-c2ccc(F)cc2)c1F.COc1cc(C)cc(/C=C(/C)N)c1N.

What is the InChIKey of 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?

The InChIKey is HDSSPEHQJWGZSS-SEUOEIGTSA-N. The full InChI is InChI=1S/C18H16F4N2O2.C11H16N2O/c1-17(2,26)12-7-14(13-8-24(9-25)18(13,21)22)23-16(15(12)20)10-3-5-11(19)6-4-10;1-7-4-9(6-8(2)12)11(13)10(5-7)14-3/h3-7,9,13,26H,8H2,1-2H3;4-6H,12-13H2,1-3H3/b;8-6-.

What are the key properties of 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?

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 has a molecular weight of 560.59 g/mol, XLogP of 5.31, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 156896096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).