1-[5-(4-aminosulfanyl-2-fluorobenzoyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-3-[2-[(4-methyltriazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]propan-1-one

C27H26F4N6O2S — CID 126737760

IUPAC1-[5-(4-aminosulfanyl-2-fluorobenzoyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-3-[2-[(4-methyltriazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]propan-1-one
SMILESCc1cnn(Cc2cc(C(F)(F)F)ccc2CCC(=O)N2CC3=C(C2)CN(C(=O)c2ccc(SN)cc2F)C3)n1
InChIInChI=1S/C27H26F4N6O2S/c1-16-10-33-37(34-16)15-18-8-21(27(29,30)31)4-2-17(18)3-7-25(38)35-11-19-13-36(14-20(19)12-35)26(39)23-6-5-22(40-32)9-24(23)28/h2,4-6,8-10H,3,7,11-15,32H2,1H3
InChIKeyXUKXCTDICHLVGF-UHFFFAOYSA-N
MW574.60 g/mol
LogP3.99
Rot. Bonds7

About 1-[5-(4-aminosulfanyl-2-fluorobenzoyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-3-[2-[(4-methyltriazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]propan-1-one

1-[5-(4-aminosulfanyl-2-fluorobenzoyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-3-[2-[(4-methyltriazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]propan-1-one (PubChem CID 126737760) has the molecular formula C27H26F4N6O2S and a molecular weight of 574.60 g/mol. Its IUPAC name is 1-[5-(4-aminosulfanyl-2-fluorobenzoyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-3-[2-[(4-methyltriazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]propan-1-one.

Molecular Properties

Compound Name1-[5-(4-aminosulfanyl-2-fluorobenzoyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-3-[2-[(4-methyltriazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]propan-1-one
PubChem CID126737760
Molecular FormulaC27H26F4N6O2S
Molecular Weight574.60 g/mol
Exact Mass574.18
IUPAC Name1-[5-(4-aminosulfanyl-2-fluorobenzoyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-3-[2-[(4-methyltriazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]propan-1-one
SMILESCc1cnn(Cc2cc(C(F)(F)F)ccc2CCC(=O)N2CC3=C(C2)CN(C(=O)c2ccc(SN)cc2F)C3)n1
InChIInChI=1S/C27H26F4N6O2S/c1-16-10-33-37(34-16)15-18-8-21(27(29,30)31)4-2-17(18)3-7-25(38)35-11-19-13-36(14-20(19)12-35)26(39)23-6-5-22(40-32)9-24(23)28/h2,4-6,8-10H,3,7,11-15,32H2,1H3
InChIKeyXUKXCTDICHLVGF-UHFFFAOYSA-N
XLogP3.99
TPSA97.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.60
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-Fluoro-4-[2-[3-[2-[(4-methyltriazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]propanoyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carbonyl]benzenesulfonamide
CID 126720499
3-Fluoro-4-[2-[3-[2-[(4-methyltriazol-1-yl)methyl]-4-(trifluoromethyl)phenyl]propanoyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carbonyl]benzenesulfonamide
CID 126720569
4-[1-[3-[2-[(4-Methyltriazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]propanoyl]piperidin-4-yl]benzenesulfonamide
CID 149043512
4-Fluoro-3-[[1-[3-[2-[(4-methyltriazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]propanoyl]piperidin-4-yl]methyl]benzenesulfonamide
CID 153307490
S-[3-fluoro-4-[1-[2-[4-[2-[(4-methyltriazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]but-1-en-2-yl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]ethenyl]phenyl]thiohydroxylamine
CID 166649673
N-[[1-(4-methylphenyl)sulfonyltriazol-4-yl]methyl]-2-(trifluoromethyl)benzamide
CID 176255177

Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-aminosulfanyl-2-fluorobenzoyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-3-[2-[(4-methyltriazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]propan-1-one?
The IUPAC name of 1-[5-(4-aminosulfanyl-2-fluorobenzoyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-3-[2-[(4-methyltriazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]propan-1-one (CID 126737760) is 1-[5-(4-aminosulfanyl-2-fluorobenzoyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-3-[2-[(4-methyltriazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]propan-1-one.
What is the SMILES notation for 1-[5-(4-aminosulfanyl-2-fluorobenzoyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-3-[2-[(4-methyltriazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]propan-1-one?
The canonical SMILES for 1-[5-(4-aminosulfanyl-2-fluorobenzoyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-3-[2-[(4-methyltriazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]propan-1-one is Cc1cnn(Cc2cc(C(F)(F)F)ccc2CCC(=O)N2CC3=C(C2)CN(C(=O)c2ccc(SN)cc2F)C3)n1.
What is the InChIKey of 1-[5-(4-aminosulfanyl-2-fluorobenzoyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-3-[2-[(4-methyltriazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]propan-1-one?
The InChIKey is XUKXCTDICHLVGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F4N6O2S/c1-16-10-33-37(34-16)15-18-8-21(27(29,30)31)4-2-17(18)3-7-25(38)35-11-19-13-36(14-20(19)12-35)26(39)23-6-5-22(40-32)9-24(23)28/h2,4-6,8-10H,3,7,11-15,32H2,1H3.
What are the key properties of 1-[5-(4-aminosulfanyl-2-fluorobenzoyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-3-[2-[(4-methyltriazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]propan-1-one?
1-[5-(4-aminosulfanyl-2-fluorobenzoyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-3-[2-[(4-methyltriazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]propan-1-one has a molecular weight of 574.60 g/mol, XLogP of 3.99, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4-aminosulfanyl-2-fluorobenzoyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-3-[2-[(4-methyltriazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]propan-1-one is sourced from PubChem (CID 126737760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).