3-[2-(5-amino-1H-pyrrolo[2,3-c]pyridin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide

C30H29F3N6O — CID 134276706

About 3-[2-(5-amino-1H-pyrrolo[2,3-c]pyridin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide

3-[2-(5-amino-1H-pyrrolo[2,3-c]pyridin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide (PubChem CID 134276706) has the molecular formula C30H29F3N6O and a molecular weight of 546.60 g/mol. Its IUPAC name is 3-[2-(5-amino-1H-pyrrolo[2,3-c]pyridin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

• Compound Name: 3-[2-(5-amino-1H-pyrrolo[2,3-c]pyridin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
• PubChem CID: 134276706
• Molecular Formula: C30H29F3N6O
• Molecular Weight: 546.60 g/mol
• Exact Mass: 546.24
• IUPAC Name: 3-[2-(5-amino-1H-pyrrolo[2,3-c]pyridin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
• SMILES: Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1c(N)ncc2[nH]ccc12
• InChI: InChI=1S/C30H29F3N6O/c1-19-3-4-21(15-20(19)6-8-25-24-9-10-35-27(24)17-36-28(25)34)29(40)37-23-7-5-22(26(16-23)30(31,32)33)18-39-13-11-38(2)12-14-39/h3-5,7,9-10,15-17,35H,11-14,18H2,1-2H3,(H2,34,36)(H,37,40)
• InChIKey: IWGUZWLGCZXDFG-UHFFFAOYSA-N
• XLogP: 4.87
• TPSA: 90.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.60
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-(5-amino-1H-pyrrolo[2,3-c]pyridin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?

The IUPAC name of 3-[2-(5-amino-1H-pyrrolo[2,3-c]pyridin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide (CID 134276706) is 3-[2-(5-amino-1H-pyrrolo[2,3-c]pyridin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide.

What is the SMILES notation for 3-[2-(5-amino-1H-pyrrolo[2,3-c]pyridin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?

The canonical SMILES for 3-[2-(5-amino-1H-pyrrolo[2,3-c]pyridin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide is Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1c(N)ncc2[nH]ccc12.

What is the InChIKey of 3-[2-(5-amino-1H-pyrrolo[2,3-c]pyridin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?

The InChIKey is IWGUZWLGCZXDFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F3N6O/c1-19-3-4-21(15-20(19)6-8-25-24-9-10-35-27(24)17-36-28(25)34)29(40)37-23-7-5-22(26(16-23)30(31,32)33)18-39-13-11-38(2)12-14-39/h3-5,7,9-10,15-17,35H,11-14,18H2,1-2H3,(H2,34,36)(H,37,40).

What are the key properties of 3-[2-(5-amino-1H-pyrrolo[2,3-c]pyridin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?

3-[2-(5-amino-1H-pyrrolo[2,3-c]pyridin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 546.60 g/mol, XLogP of 4.87, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(5-amino-1H-pyrrolo[2,3-c]pyridin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 134276706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).