3-[2-(3-fluoro-1,2-dihydropyrrolo[2,3-b]pyrazin-5-yl)ethynyl]-4-methyl-N-[4-[(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide

C31H30F4N6O — CID 141392705

About 3-[2-(3-fluoro-1,2-dihydropyrrolo[2,3-b]pyrazin-5-yl)ethynyl]-4-methyl-N-[4-[(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide

3-[2-(3-fluoro-1,2-dihydropyrrolo[2,3-b]pyrazin-5-yl)ethynyl]-4-methyl-N-[4-[(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide (PubChem CID 141392705) has the molecular formula C31H30F4N6O and a molecular weight of 578.61 g/mol. Its IUPAC name is 3-[2-(3-fluoro-1,2-dihydropyrrolo[2,3-b]pyrazin-5-yl)ethynyl]-4-methyl-N-[4-[(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

• Compound Name: 3-[2-(3-fluoro-1,2-dihydropyrrolo[2,3-b]pyrazin-5-yl)ethynyl]-4-methyl-N-[4-[(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
• PubChem CID: 141392705
• Molecular Formula: C31H30F4N6O
• Molecular Weight: 578.61 g/mol
• Exact Mass: 578.24
• IUPAC Name: 3-[2-(3-fluoro-1,2-dihydropyrrolo[2,3-b]pyrazin-5-yl)ethynyl]-4-methyl-N-[4-[(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
• SMILES: Cc1ccc(C(=O)Nc2ccc(CN3C4CCC3CN(C)C4)c(C(F)(F)F)c2)cc1C#Cn1ccc2c1N=C(F)CN2
• InChI: InChI=1S/C31H30F4N6O/c1-19-3-4-21(13-20(19)9-11-40-12-10-27-29(40)38-28(32)15-36-27)30(42)37-23-6-5-22(26(14-23)31(33,34)35)16-41-24-7-8-25(41)18-39(2)17-24/h3-6,10,12-14,24-25,36H,7-8,15-18H2,1-2H3,(H,37,42)
• InChIKey: KAABCAPTYGZEFQ-UHFFFAOYSA-N
• XLogP: 5.63
• TPSA: 64.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.61
LogP ≤ 5	5.63
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-[4-[(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?

The IUPAC name of 3-[2-(3-fluoro-1,2-dihydropyrrolo[2,3-b]pyrazin-5-yl)ethynyl]-4-methyl-N-[4-[(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide (CID 141392705) is 3-[2-(3-fluoro-1,2-dihydropyrrolo[2,3-b]pyrazin-5-yl)ethynyl]-4-methyl-N-[4-[(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide.

What is the SMILES notation for 3-[2-(3-fluoro-1,2-dihydropyrrolo[2,3-b]pyrazin-5-yl)ethynyl]-4-methyl-N-[4-[(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?

The canonical SMILES for 3-[2-(3-fluoro-1,2-dihydropyrrolo[2,3-b]pyrazin-5-yl)ethynyl]-4-methyl-N-[4-[(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide is Cc1ccc(C(=O)Nc2ccc(CN3C4CCC3CN(C)C4)c(C(F)(F)F)c2)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-[4-[(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?

The InChIKey is KAABCAPTYGZEFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30F4N6O/c1-19-3-4-21(13-20(19)9-11-40-12-10-27-29(40)38-28(32)15-36-27)30(42)37-23-6-5-22(26(14-23)31(33,34)35)16-41-24-7-8-25(41)18-39(2)17-24/h3-6,10,12-14,24-25,36H,7-8,15-18H2,1-2H3,(H,37,42).

What are the key properties of 3-[2-(3-fluoro-1,2-dihydropyrrolo[2,3-b]pyrazin-5-yl)ethynyl]-4-methyl-N-[4-[(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?

3-[2-(3-fluoro-1,2-dihydropyrrolo[2,3-b]pyrazin-5-yl)ethynyl]-4-methyl-N-[4-[(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 578.61 g/mol, XLogP of 5.63, 4 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-[4-[(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 141392705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).