2-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-6-[[(5S)-2-prop-2-enoyl-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one

C34H37F3N6O2 — CID 178119498

About 2-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-6-[[(5S)-2-prop-2-enoyl-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one

2-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-6-[[(5S)-2-prop-2-enoyl-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one (PubChem CID 178119498) has the molecular formula C34H37F3N6O2 and a molecular weight of 618.70 g/mol. Its IUPAC name is 2-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-6-[[(5S)-2-prop-2-enoyl-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one.

Molecular Properties

• Compound Name: 2-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-6-[[(5S)-2-prop-2-enoyl-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one
• PubChem CID: 178119498
• Molecular Formula: C34H37F3N6O2
• Molecular Weight: 618.70 g/mol
• Exact Mass: 618.29
• IUPAC Name: 2-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-6-[[(5S)-2-prop-2-enoyl-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one
• SMILES: C=CC(=O)N1CC[C@]2(CCN(Cc3cc4c(c(C(F)(F)F)c3)CN(c3cccc(C5(c6nncn6C)CC(C)C5)c3)C4=O)C2)C1
• InChI: InChI=1S/C34H37F3N6O2/c1-4-29(44)42-11-9-32(20-42)8-10-41(19-32)17-23-12-26-27(28(13-23)34(35,36)37)18-43(30(26)45)25-7-5-6-24(14-25)33(15-22(2)16-33)31-39-38-21-40(31)3/h4-7,12-14,21-22H,1,8-11,15-20H2,2-3H3/t22?,32-,33?/m0/s1
• InChIKey: GAHMSLPXOFTSCR-WAARUDHQSA-N
• XLogP: 5.32
• TPSA: 74.57 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.70
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-6-[[(5S)-2-prop-2-enoyl-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one?

The IUPAC name of 2-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-6-[[(5S)-2-prop-2-enoyl-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one (CID 178119498) is 2-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-6-[[(5S)-2-prop-2-enoyl-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one.

What is the SMILES notation for 2-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-6-[[(5S)-2-prop-2-enoyl-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one?

The canonical SMILES for 2-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-6-[[(5S)-2-prop-2-enoyl-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one is C=CC(=O)N1CC[C@]2(CCN(Cc3cc4c(c(C(F)(F)F)c3)CN(c3cccc(C5(c6nncn6C)CC(C)C5)c3)C4=O)C2)C1.

What is the InChIKey of 2-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-6-[[(5S)-2-prop-2-enoyl-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one?

The InChIKey is GAHMSLPXOFTSCR-WAARUDHQSA-N. The full InChI is InChI=1S/C34H37F3N6O2/c1-4-29(44)42-11-9-32(20-42)8-10-41(19-32)17-23-12-26-27(28(13-23)34(35,36)37)18-43(30(26)45)25-7-5-6-24(14-25)33(15-22(2)16-33)31-39-38-21-40(31)3/h4-7,12-14,21-22H,1,8-11,15-20H2,2-3H3/t22?,32-,33?/m0/s1.

What are the key properties of 2-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-6-[[(5S)-2-prop-2-enoyl-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one?

2-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-6-[[(5S)-2-prop-2-enoyl-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one has a molecular weight of 618.70 g/mol, XLogP of 5.32, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-6-[[(5S)-2-prop-2-enoyl-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one is sourced from PubChem (CID 178119498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).