3-[2-(1-butan-2-ylpyrrolo[2,3-c]pyridin-4-yl)ethynyl]-4-methylbenzaldehyde;N-methyl-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)aniline

C35H40F3N5O — CID 144752844

About 3-[2-(1-butan-2-ylpyrrolo[2,3-c]pyridin-4-yl)ethynyl]-4-methylbenzaldehyde;N-methyl-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)aniline

3-[2-(1-butan-2-ylpyrrolo[2,3-c]pyridin-4-yl)ethynyl]-4-methylbenzaldehyde;N-methyl-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)aniline (PubChem CID 144752844) has the molecular formula C35H40F3N5O and a molecular weight of 603.73 g/mol. Its IUPAC name is 3-[2-(1-butan-2-ylpyrrolo[2,3-c]pyridin-4-yl)ethynyl]-4-methylbenzaldehyde;N-methyl-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)aniline.

Molecular Properties

• Compound Name: 3-[2-(1-butan-2-ylpyrrolo[2,3-c]pyridin-4-yl)ethynyl]-4-methylbenzaldehyde;N-methyl-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)aniline
• PubChem CID: 144752844
• Molecular Formula: C35H40F3N5O
• Molecular Weight: 603.73 g/mol
• Exact Mass: 603.32
• IUPAC Name: 3-[2-(1-butan-2-ylpyrrolo[2,3-c]pyridin-4-yl)ethynyl]-4-methylbenzaldehyde;N-methyl-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)aniline
• SMILES: CCC(C)n1ccc2c(C#Cc3cc(C=O)ccc3C)cncc21.CNc1ccc(CN2CCN(C)CC2)c(C(F)(F)F)c1
• InChI: InChI=1S/C21H20N2O.C14H20F3N3/c1-4-16(3)23-10-9-20-19(12-22-13-21(20)23)8-7-18-11-17(14-24)6-5-15(18)2;1-18-12-4-3-11(13(9-12)14(15,16)17)10-20-7-5-19(2)6-8-20/h5-6,9-14,16H,4H2,1-3H3;3-4,9,18H,5-8,10H2,1-2H3
• InChIKey: WHHAXQCOURZTDD-UHFFFAOYSA-N
• XLogP: 7.02
• TPSA: 53.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.73
LogP ≤ 5	7.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-(1-butan-2-ylpyrrolo[2,3-c]pyridin-4-yl)ethynyl]-4-methylbenzaldehyde;N-methyl-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)aniline?

The IUPAC name of 3-[2-(1-butan-2-ylpyrrolo[2,3-c]pyridin-4-yl)ethynyl]-4-methylbenzaldehyde;N-methyl-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)aniline (CID 144752844) is 3-[2-(1-butan-2-ylpyrrolo[2,3-c]pyridin-4-yl)ethynyl]-4-methylbenzaldehyde;N-methyl-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)aniline.

What is the SMILES notation for 3-[2-(1-butan-2-ylpyrrolo[2,3-c]pyridin-4-yl)ethynyl]-4-methylbenzaldehyde;N-methyl-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)aniline?

The canonical SMILES for 3-[2-(1-butan-2-ylpyrrolo[2,3-c]pyridin-4-yl)ethynyl]-4-methylbenzaldehyde;N-methyl-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)aniline is CCC(C)n1ccc2c(C#Cc3cc(C=O)ccc3C)cncc21.CNc1ccc(CN2CCN(C)CC2)c(C(F)(F)F)c1.

What is the InChIKey of 3-[2-(1-butan-2-ylpyrrolo[2,3-c]pyridin-4-yl)ethynyl]-4-methylbenzaldehyde;N-methyl-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)aniline?

The InChIKey is WHHAXQCOURZTDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O.C14H20F3N3/c1-4-16(3)23-10-9-20-19(12-22-13-21(20)23)8-7-18-11-17(14-24)6-5-15(18)2;1-18-12-4-3-11(13(9-12)14(15,16)17)10-20-7-5-19(2)6-8-20/h5-6,9-14,16H,4H2,1-3H3;3-4,9,18H,5-8,10H2,1-2H3.

What are the key properties of 3-[2-(1-butan-2-ylpyrrolo[2,3-c]pyridin-4-yl)ethynyl]-4-methylbenzaldehyde;N-methyl-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)aniline?

3-[2-(1-butan-2-ylpyrrolo[2,3-c]pyridin-4-yl)ethynyl]-4-methylbenzaldehyde;N-methyl-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)aniline has a molecular weight of 603.73 g/mol, XLogP of 7.02, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(1-butan-2-ylpyrrolo[2,3-c]pyridin-4-yl)ethynyl]-4-methylbenzaldehyde;N-methyl-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)aniline is sourced from PubChem (CID 144752844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).