acetonitrile;ethane;2-fluoro-1-[4-[2-methoxy-6-[[2-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-methylpyrrolidine

C31H43F4N7O2 — CID 156843527

About acetonitrile;ethane;2-fluoro-1-[4-[2-methoxy-6-[[2-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-methylpyrrolidine

acetonitrile;ethane;2-fluoro-1-[4-[2-methoxy-6-[[2-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-methylpyrrolidine (PubChem CID 156843527) has the molecular formula C31H43F4N7O2 and a molecular weight of 621.72 g/mol. Its IUPAC name is acetonitrile;ethane;2-fluoro-1-[4-[2-methoxy-6-[[2-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-methylpyrrolidine.

Molecular Properties

• Compound Name: acetonitrile;ethane;2-fluoro-1-[4-[2-methoxy-6-[[2-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-methylpyrrolidine
• PubChem CID: 156843527
• Molecular Formula: C31H43F4N7O2
• Molecular Weight: 621.72 g/mol
• Exact Mass: 621.34
• IUPAC Name: acetonitrile;ethane;2-fluoro-1-[4-[2-methoxy-6-[[2-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-methylpyrrolidine
• SMILES: C=C(F)C(=O)N1CCN(c2nc(OC)nc3c2CN(Cc2ccccc2C(F)(F)F)C3)CC1.CC.CC#N.CN1CCCC1
• InChI: InChI=1S/C22H23F4N5O2.C5H11N.C2H3N.C2H6/c1-14(23)20(32)31-9-7-30(8-10-31)19-16-12-29(13-18(16)27-21(28-19)33-2)11-15-5-3-4-6-17(15)22(24,25)26;1-6-4-2-3-5-6;1-2-3;1-2/h3-6H,1,7-13H2,2H3;2-5H2,1H3;1H3;1-2H3
• InChIKey: INDRIZWDQDXWJR-UHFFFAOYSA-N
• XLogP: 5.42
• TPSA: 88.83 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.72
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of acetonitrile;ethane;2-fluoro-1-[4-[2-methoxy-6-[[2-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-methylpyrrolidine?

The IUPAC name of acetonitrile;ethane;2-fluoro-1-[4-[2-methoxy-6-[[2-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-methylpyrrolidine (CID 156843527) is acetonitrile;ethane;2-fluoro-1-[4-[2-methoxy-6-[[2-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-methylpyrrolidine.

What is the SMILES notation for acetonitrile;ethane;2-fluoro-1-[4-[2-methoxy-6-[[2-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-methylpyrrolidine?

The canonical SMILES for acetonitrile;ethane;2-fluoro-1-[4-[2-methoxy-6-[[2-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-methylpyrrolidine is C=C(F)C(=O)N1CCN(c2nc(OC)nc3c2CN(Cc2ccccc2C(F)(F)F)C3)CC1.CC.CC#N.CN1CCCC1.

What is the InChIKey of acetonitrile;ethane;2-fluoro-1-[4-[2-methoxy-6-[[2-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-methylpyrrolidine?

The InChIKey is INDRIZWDQDXWJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F4N5O2.C5H11N.C2H3N.C2H6/c1-14(23)20(32)31-9-7-30(8-10-31)19-16-12-29(13-18(16)27-21(28-19)33-2)11-15-5-3-4-6-17(15)22(24,25)26;1-6-4-2-3-5-6;1-2-3;1-2/h3-6H,1,7-13H2,2H3;2-5H2,1H3;1H3;1-2H3.

What are the key properties of acetonitrile;ethane;2-fluoro-1-[4-[2-methoxy-6-[[2-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-methylpyrrolidine?

acetonitrile;ethane;2-fluoro-1-[4-[2-methoxy-6-[[2-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-methylpyrrolidine has a molecular weight of 621.72 g/mol, XLogP of 5.42, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for acetonitrile;ethane;2-fluoro-1-[4-[2-methoxy-6-[[2-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-methylpyrrolidine is sourced from PubChem (CID 156843527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).