3-[2-(3-fluoro-1,2-dihydropyrrolo[2,3-b]pyrazin-5-yl)ethynyl]-4-methyl-N-[1-(4-methylpiperazin-1-yl)-2,3-dihydro-1H-inden-5-yl]benzamide

C30H31FN6O — CID 141392702

About 3-[2-(3-fluoro-1,2-dihydropyrrolo[2,3-b]pyrazin-5-yl)ethynyl]-4-methyl-N-[1-(4-methylpiperazin-1-yl)-2,3-dihydro-1H-inden-5-yl]benzamide

3-[2-(3-fluoro-1,2-dihydropyrrolo[2,3-b]pyrazin-5-yl)ethynyl]-4-methyl-N-[1-(4-methylpiperazin-1-yl)-2,3-dihydro-1H-inden-5-yl]benzamide (PubChem CID 141392702) has the molecular formula C30H31FN6O and a molecular weight of 510.62 g/mol. Its IUPAC name is 3-[2-(3-fluoro-1,2-dihydropyrrolo[2,3-b]pyrazin-5-yl)ethynyl]-4-methyl-N-[1-(4-methylpiperazin-1-yl)-2,3-dihydro-1H-inden-5-yl]benzamide.

Molecular Properties

• Compound Name: 3-[2-(3-fluoro-1,2-dihydropyrrolo[2,3-b]pyrazin-5-yl)ethynyl]-4-methyl-N-[1-(4-methylpiperazin-1-yl)-2,3-dihydro-1H-inden-5-yl]benzamide
• PubChem CID: 141392702
• Molecular Formula: C30H31FN6O
• Molecular Weight: 510.62 g/mol
• Exact Mass: 510.25
• IUPAC Name: 3-[2-(3-fluoro-1,2-dihydropyrrolo[2,3-b]pyrazin-5-yl)ethynyl]-4-methyl-N-[1-(4-methylpiperazin-1-yl)-2,3-dihydro-1H-inden-5-yl]benzamide
• SMILES: Cc1ccc(C(=O)Nc2ccc3c(c2)CCC3N2CCN(C)CC2)cc1C#Cn1ccc2c1N=C(F)CN2
• InChI: InChI=1S/C30H31FN6O/c1-20-3-4-23(17-21(20)9-11-37-12-10-26-29(37)34-28(31)19-32-26)30(38)33-24-6-7-25-22(18-24)5-8-27(25)36-15-13-35(2)14-16-36/h3-4,6-7,10,12,17-18,27,32H,5,8,13-16,19H2,1-2H3,(H,33,38)
• InChIKey: PCIOQIOJAPYMOS-UHFFFAOYSA-N
• XLogP: 4.57
• TPSA: 64.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.62
LogP ≤ 5	4.57
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 3-[2-(3-fluoro-1,2-dihydropyrrolo[2,3-b]pyrazin-5-yl)ethynyl]-4-methyl-N-[1-(4-methylpiperazin-1-yl)-2,3-dihydro-1H-inden-5-yl]benzamide?

The IUPAC name of 3-[2-(3-fluoro-1,2-dihydropyrrolo[2,3-b]pyrazin-5-yl)ethynyl]-4-methyl-N-[1-(4-methylpiperazin-1-yl)-2,3-dihydro-1H-inden-5-yl]benzamide (CID 141392702) is 3-[2-(3-fluoro-1,2-dihydropyrrolo[2,3-b]pyrazin-5-yl)ethynyl]-4-methyl-N-[1-(4-methylpiperazin-1-yl)-2,3-dihydro-1H-inden-5-yl]benzamide.

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

The canonical SMILES for 3-[2-(3-fluoro-1,2-dihydropyrrolo[2,3-b]pyrazin-5-yl)ethynyl]-4-methyl-N-[1-(4-methylpiperazin-1-yl)-2,3-dihydro-1H-inden-5-yl]benzamide is Cc1ccc(C(=O)Nc2ccc3c(c2)CCC3N2CCN(C)CC2)cc1C#Cn1ccc2c1N=C(F)CN2.

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

The InChIKey is PCIOQIOJAPYMOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31FN6O/c1-20-3-4-23(17-21(20)9-11-37-12-10-26-29(37)34-28(31)19-32-26)30(38)33-24-6-7-25-22(18-24)5-8-27(25)36-15-13-35(2)14-16-36/h3-4,6-7,10,12,17-18,27,32H,5,8,13-16,19H2,1-2H3,(H,33,38).

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

3-[2-(3-fluoro-1,2-dihydropyrrolo[2,3-b]pyrazin-5-yl)ethynyl]-4-methyl-N-[1-(4-methylpiperazin-1-yl)-2,3-dihydro-1H-inden-5-yl]benzamide has a molecular weight of 510.62 g/mol, XLogP of 4.57, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(3-fluoro-1,2-dihydropyrrolo[2,3-b]pyrazin-5-yl)ethynyl]-4-methyl-N-[1-(4-methylpiperazin-1-yl)-2,3-dihydro-1H-inden-5-yl]benzamide is sourced from PubChem (CID 141392702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).