4-[1-(difluoromethyl)pyrazol-4-yl]-5-fluoro-N-methyl-2-[3-[4-[(1-methylpiperidin-4-yl)methyl]anilino]buta-1,3-dien-2-yl]aniline

C28H32F3N5 — CID 153337129

About 4-[1-(difluoromethyl)pyrazol-4-yl]-5-fluoro-N-methyl-2-[3-[4-[(1-methylpiperidin-4-yl)methyl]anilino]buta-1,3-dien-2-yl]aniline

4-[1-(difluoromethyl)pyrazol-4-yl]-5-fluoro-N-methyl-2-[3-[4-[(1-methylpiperidin-4-yl)methyl]anilino]buta-1,3-dien-2-yl]aniline (PubChem CID 153337129) has the molecular formula C28H32F3N5 and a molecular weight of 495.59 g/mol. Its IUPAC name is 4-[1-(difluoromethyl)pyrazol-4-yl]-5-fluoro-N-methyl-2-[3-[4-[(1-methylpiperidin-4-yl)methyl]anilino]buta-1,3-dien-2-yl]aniline.

Molecular Properties

• Compound Name: 4-[1-(difluoromethyl)pyrazol-4-yl]-5-fluoro-N-methyl-2-[3-[4-[(1-methylpiperidin-4-yl)methyl]anilino]buta-1,3-dien-2-yl]aniline
• PubChem CID: 153337129
• Molecular Formula: C28H32F3N5
• Molecular Weight: 495.59 g/mol
• Exact Mass: 495.26
• IUPAC Name: 4-[1-(difluoromethyl)pyrazol-4-yl]-5-fluoro-N-methyl-2-[3-[4-[(1-methylpiperidin-4-yl)methyl]anilino]buta-1,3-dien-2-yl]aniline
• SMILES: C=C(Nc1ccc(CC2CCN(C)CC2)cc1)C(=C)c1cc(-c2cnn(C(F)F)c2)c(F)cc1NC
• InChI: InChI=1S/C28H32F3N5/c1-18(19(2)34-23-7-5-20(6-8-23)13-21-9-11-35(4)12-10-21)24-14-25(26(29)15-27(24)32-3)22-16-33-36(17-22)28(30)31/h5-8,14-17,21,28,32,34H,1-2,9-13H2,3-4H3
• InChIKey: UHAIWYRTULTCCR-UHFFFAOYSA-N
• XLogP: 6.65
• TPSA: 45.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.59
LogP ≤ 5	6.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[1-(difluoromethyl)pyrazol-4-yl]-5-fluoro-N-methyl-2-[3-[4-[(1-methylpiperidin-4-yl)methyl]anilino]buta-1,3-dien-2-yl]aniline?

The IUPAC name of 4-[1-(difluoromethyl)pyrazol-4-yl]-5-fluoro-N-methyl-2-[3-[4-[(1-methylpiperidin-4-yl)methyl]anilino]buta-1,3-dien-2-yl]aniline (CID 153337129) is 4-[1-(difluoromethyl)pyrazol-4-yl]-5-fluoro-N-methyl-2-[3-[4-[(1-methylpiperidin-4-yl)methyl]anilino]buta-1,3-dien-2-yl]aniline.

What is the SMILES notation for 4-[1-(difluoromethyl)pyrazol-4-yl]-5-fluoro-N-methyl-2-[3-[4-[(1-methylpiperidin-4-yl)methyl]anilino]buta-1,3-dien-2-yl]aniline?

The canonical SMILES for 4-[1-(difluoromethyl)pyrazol-4-yl]-5-fluoro-N-methyl-2-[3-[4-[(1-methylpiperidin-4-yl)methyl]anilino]buta-1,3-dien-2-yl]aniline is C=C(Nc1ccc(CC2CCN(C)CC2)cc1)C(=C)c1cc(-c2cnn(C(F)F)c2)c(F)cc1NC.

What is the InChIKey of 4-[1-(difluoromethyl)pyrazol-4-yl]-5-fluoro-N-methyl-2-[3-[4-[(1-methylpiperidin-4-yl)methyl]anilino]buta-1,3-dien-2-yl]aniline?

The InChIKey is UHAIWYRTULTCCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32F3N5/c1-18(19(2)34-23-7-5-20(6-8-23)13-21-9-11-35(4)12-10-21)24-14-25(26(29)15-27(24)32-3)22-16-33-36(17-22)28(30)31/h5-8,14-17,21,28,32,34H,1-2,9-13H2,3-4H3.

What are the key properties of 4-[1-(difluoromethyl)pyrazol-4-yl]-5-fluoro-N-methyl-2-[3-[4-[(1-methylpiperidin-4-yl)methyl]anilino]buta-1,3-dien-2-yl]aniline?

4-[1-(difluoromethyl)pyrazol-4-yl]-5-fluoro-N-methyl-2-[3-[4-[(1-methylpiperidin-4-yl)methyl]anilino]buta-1,3-dien-2-yl]aniline has a molecular weight of 495.59 g/mol, XLogP of 6.65, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-(difluoromethyl)pyrazol-4-yl]-5-fluoro-N-methyl-2-[3-[4-[(1-methylpiperidin-4-yl)methyl]anilino]buta-1,3-dien-2-yl]aniline is sourced from PubChem (CID 153337129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).