2-[2-(1,2-dihydropyrrolo[2,3-b]pyrazin-5-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide

C29H29F3N6O — CID 174760620

About 2-[2-(1,2-dihydropyrrolo[2,3-b]pyrazin-5-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide

2-[2-(1,2-dihydropyrrolo[2,3-b]pyrazin-5-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide (PubChem CID 174760620) has the molecular formula C29H29F3N6O and a molecular weight of 534.59 g/mol. Its IUPAC name is 2-[2-(1,2-dihydropyrrolo[2,3-b]pyrazin-5-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

• Compound Name: 2-[2-(1,2-dihydropyrrolo[2,3-b]pyrazin-5-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
• PubChem CID: 174760620
• Molecular Formula: C29H29F3N6O
• Molecular Weight: 534.59 g/mol
• Exact Mass: 534.24
• IUPAC Name: 2-[2-(1,2-dihydropyrrolo[2,3-b]pyrazin-5-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)c(C#Cn2ccc3c2N=CCN3)c1
• InChI: InChI=1S/C29H29F3N6O/c1-20-3-6-24(21(17-20)7-11-38-12-8-26-27(38)34-10-9-33-26)28(39)35-23-5-4-22(25(18-23)29(30,31)32)19-37-15-13-36(2)14-16-37/h3-6,8,10,12,17-18,33H,9,13-16,19H2,1-2H3,(H,35,39)
• InChIKey: RATUYTWJNAUWKO-UHFFFAOYSA-N
• XLogP: 4.80
• TPSA: 64.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.59
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,2-dihydropyrrolo[2,3-b]pyrazin-5-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?

The IUPAC name of 2-[2-(1,2-dihydropyrrolo[2,3-b]pyrazin-5-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide (CID 174760620) is 2-[2-(1,2-dihydropyrrolo[2,3-b]pyrazin-5-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide.

What is the SMILES notation for 2-[2-(1,2-dihydropyrrolo[2,3-b]pyrazin-5-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?

The canonical SMILES for 2-[2-(1,2-dihydropyrrolo[2,3-b]pyrazin-5-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)c(C#Cn2ccc3c2N=CCN3)c1.

What is the InChIKey of 2-[2-(1,2-dihydropyrrolo[2,3-b]pyrazin-5-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?

The InChIKey is RATUYTWJNAUWKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F3N6O/c1-20-3-6-24(21(17-20)7-11-38-12-8-26-27(38)34-10-9-33-26)28(39)35-23-5-4-22(25(18-23)29(30,31)32)19-37-15-13-36(2)14-16-37/h3-6,8,10,12,17-18,33H,9,13-16,19H2,1-2H3,(H,35,39).

What are the key properties of 2-[2-(1,2-dihydropyrrolo[2,3-b]pyrazin-5-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?

2-[2-(1,2-dihydropyrrolo[2,3-b]pyrazin-5-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 534.59 g/mol, XLogP of 4.80, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(1,2-dihydropyrrolo[2,3-b]pyrazin-5-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 174760620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).