6-[[(3aS,6aS)-1-but-2-ynoyl-3-methylidene-3a,4,6,6a-tetrahydro-2H-pyrrolo[3,4-b]pyrrol-5-yl]methyl]-2-[3-[3-methylidene-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one

C35H33F3N6O2 — CID 178119814

IUPAC6-[[(3aS,6aS)-1-but-2-ynoyl-3-methylidene-3a,4,6,6a-tetrahydro-2H-pyrrolo[3,4-b]pyrrol-5-yl]methyl]-2-[3-[3-methylidene-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
SMILESC=C1CC(c2cccc(N3Cc4c(cc(CN5C[C@@H]6C(=C)CN(C(=O)C#CC)[C@@H]6C5)cc4C(F)(F)F)C3=O)c2)(c2nncn2C)C1
InChIInChI=1S/C35H33F3N6O2/c1-5-7-31(45)44-15-22(3)27-17-42(19-30(27)44)16-23-10-26-28(29(11-23)35(36,37)38)18-43(32(26)46)25-9-6-8-24(12-25)34(13-21(2)14-34)33-40-39-20-41(33)4/h6,8-12,20,27,30H,2-3,13-19H2,1,4H3/t27-,30-/m1/s1
InChIKeyYMFCTEAIRGPXNU-POURPWNDSA-N
MW626.68 g/mol
LogP4.85
Rot. Bonds5

About 6-[[(3aS,6aS)-1-but-2-ynoyl-3-methylidene-3a,4,6,6a-tetrahydro-2H-pyrrolo[3,4-b]pyrrol-5-yl]methyl]-2-[3-[3-methylidene-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one

6-[[(3aS,6aS)-1-but-2-ynoyl-3-methylidene-3a,4,6,6a-tetrahydro-2H-pyrrolo[3,4-b]pyrrol-5-yl]methyl]-2-[3-[3-methylidene-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one (PubChem CID 178119814) has the molecular formula C35H33F3N6O2 and a molecular weight of 626.68 g/mol. Its IUPAC name is 6-[[(3aS,6aS)-1-but-2-ynoyl-3-methylidene-3a,4,6,6a-tetrahydro-2H-pyrrolo[3,4-b]pyrrol-5-yl]methyl]-2-[3-[3-methylidene-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one.

Molecular Properties

Compound Name6-[[(3aS,6aS)-1-but-2-ynoyl-3-methylidene-3a,4,6,6a-tetrahydro-2H-pyrrolo[3,4-b]pyrrol-5-yl]methyl]-2-[3-[3-methylidene-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
PubChem CID178119814
Molecular FormulaC35H33F3N6O2
Molecular Weight626.68 g/mol
Exact Mass626.26
IUPAC Name6-[[(3aS,6aS)-1-but-2-ynoyl-3-methylidene-3a,4,6,6a-tetrahydro-2H-pyrrolo[3,4-b]pyrrol-5-yl]methyl]-2-[3-[3-methylidene-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
SMILESC=C1CC(c2cccc(N3Cc4c(cc(CN5C[C@@H]6C(=C)CN(C(=O)C#CC)[C@@H]6C5)cc4C(F)(F)F)C3=O)c2)(c2nncn2C)C1
InChIInChI=1S/C35H33F3N6O2/c1-5-7-31(45)44-15-22(3)27-17-42(19-30(27)44)16-23-10-26-28(29(11-23)35(36,37)38)18-43(32(26)46)25-9-6-8-24(12-25)34(13-21(2)14-34)33-40-39-20-41(33)4/h6,8-12,20,27,30H,2-3,13-19H2,1,4H3/t27-,30-/m1/s1
InChIKeyYMFCTEAIRGPXNU-POURPWNDSA-N
XLogP4.85
TPSA74.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500626.68
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[[(3aS,6aS)-1-but-2-ynoyl-3-methylidene-3a,4,6,6a-tetrahydro-2H-pyrrolo[3,4-b]pyrrol-5-yl]methyl]-2-[3-[3-methylidene-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
The IUPAC name of 6-[[(3aS,6aS)-1-but-2-ynoyl-3-methylidene-3a,4,6,6a-tetrahydro-2H-pyrrolo[3,4-b]pyrrol-5-yl]methyl]-2-[3-[3-methylidene-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one (CID 178119814) is 6-[[(3aS,6aS)-1-but-2-ynoyl-3-methylidene-3a,4,6,6a-tetrahydro-2H-pyrrolo[3,4-b]pyrrol-5-yl]methyl]-2-[3-[3-methylidene-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one.
What is the SMILES notation for 6-[[(3aS,6aS)-1-but-2-ynoyl-3-methylidene-3a,4,6,6a-tetrahydro-2H-pyrrolo[3,4-b]pyrrol-5-yl]methyl]-2-[3-[3-methylidene-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
The canonical SMILES for 6-[[(3aS,6aS)-1-but-2-ynoyl-3-methylidene-3a,4,6,6a-tetrahydro-2H-pyrrolo[3,4-b]pyrrol-5-yl]methyl]-2-[3-[3-methylidene-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one is C=C1CC(c2cccc(N3Cc4c(cc(CN5C[C@@H]6C(=C)CN(C(=O)C#CC)[C@@H]6C5)cc4C(F)(F)F)C3=O)c2)(c2nncn2C)C1.
What is the InChIKey of 6-[[(3aS,6aS)-1-but-2-ynoyl-3-methylidene-3a,4,6,6a-tetrahydro-2H-pyrrolo[3,4-b]pyrrol-5-yl]methyl]-2-[3-[3-methylidene-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
The InChIKey is YMFCTEAIRGPXNU-POURPWNDSA-N. The full InChI is InChI=1S/C35H33F3N6O2/c1-5-7-31(45)44-15-22(3)27-17-42(19-30(27)44)16-23-10-26-28(29(11-23)35(36,37)38)18-43(32(26)46)25-9-6-8-24(12-25)34(13-21(2)14-34)33-40-39-20-41(33)4/h6,8-12,20,27,30H,2-3,13-19H2,1,4H3/t27-,30-/m1/s1.
What are the key properties of 6-[[(3aS,6aS)-1-but-2-ynoyl-3-methylidene-3a,4,6,6a-tetrahydro-2H-pyrrolo[3,4-b]pyrrol-5-yl]methyl]-2-[3-[3-methylidene-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
6-[[(3aS,6aS)-1-but-2-ynoyl-3-methylidene-3a,4,6,6a-tetrahydro-2H-pyrrolo[3,4-b]pyrrol-5-yl]methyl]-2-[3-[3-methylidene-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one has a molecular weight of 626.68 g/mol, XLogP of 4.85, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(3aS,6aS)-1-but-2-ynoyl-3-methylidene-3a,4,6,6a-tetrahydro-2H-pyrrolo[3,4-b]pyrrol-5-yl]methyl]-2-[3-[3-methylidene-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one is sourced from PubChem (CID 178119814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).