12-[(3aS,6aR)-5-(3,3,3-trifluoropropylsulfonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene

C24H25F3N6O4S2 — CID 67997939

IUPAC12-[(3aS,6aR)-5-(3,3,3-trifluoropropylsulfonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
SMILESCc1ccc(S(=O)(=O)n2ccc3c2ncc2cnc(N4C[C@@H]5CN(S(=O)(=O)CCC(F)(F)F)C[C@@H]5C4)n23)cc1
InChIInChI=1S/C24H25F3N6O4S2/c1-16-2-4-20(5-3-16)39(36,37)32-8-6-21-22(32)28-10-19-11-29-23(33(19)21)30-12-17-14-31(15-18(17)13-30)38(34,35)9-7-24(25,26)27/h2-6,8,10-11,17-18H,7,9,12-15H2,1H3/t17-,18+
InChIKeyHVXWDBRNQAOXTL-HDICACEKSA-N
MW582.63 g/mol
LogP2.88
Rot. Bonds6

About 12-[(3aS,6aR)-5-(3,3,3-trifluoropropylsulfonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene

12-[(3aS,6aR)-5-(3,3,3-trifluoropropylsulfonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene (PubChem CID 67997939) has the molecular formula C24H25F3N6O4S2 and a molecular weight of 582.63 g/mol. Its IUPAC name is 12-[(3aS,6aR)-5-(3,3,3-trifluoropropylsulfonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene.

Molecular Properties

Compound Name12-[(3aS,6aR)-5-(3,3,3-trifluoropropylsulfonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
PubChem CID67997939
Molecular FormulaC24H25F3N6O4S2
Molecular Weight582.63 g/mol
Exact Mass582.13
IUPAC Name12-[(3aS,6aR)-5-(3,3,3-trifluoropropylsulfonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
SMILESCc1ccc(S(=O)(=O)n2ccc3c2ncc2cnc(N4C[C@@H]5CN(S(=O)(=O)CCC(F)(F)F)C[C@@H]5C4)n23)cc1
InChIInChI=1S/C24H25F3N6O4S2/c1-16-2-4-20(5-3-16)39(36,37)32-8-6-21-22(32)28-10-19-11-29-23(33(19)21)30-12-17-14-31(15-18(17)13-30)38(34,35)9-7-24(25,26)27/h2-6,8,10-11,17-18H,7,9,12-15H2,1H3/t17-,18+
InChIKeyHVXWDBRNQAOXTL-HDICACEKSA-N
XLogP2.88
TPSA109.88 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.63
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 12-[(3aS,6aR)-5-(3,3,3-trifluoropropylsulfonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12-[(3aS,6aR)-5-(3,3,3-trifluoropropylsulfonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene?
The IUPAC name of 12-[(3aS,6aR)-5-(3,3,3-trifluoropropylsulfonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene (CID 67997939) is 12-[(3aS,6aR)-5-(3,3,3-trifluoropropylsulfonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene.
What is the SMILES notation for 12-[(3aS,6aR)-5-(3,3,3-trifluoropropylsulfonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene?
The canonical SMILES for 12-[(3aS,6aR)-5-(3,3,3-trifluoropropylsulfonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene is Cc1ccc(S(=O)(=O)n2ccc3c2ncc2cnc(N4C[C@@H]5CN(S(=O)(=O)CCC(F)(F)F)C[C@@H]5C4)n23)cc1.
What is the InChIKey of 12-[(3aS,6aR)-5-(3,3,3-trifluoropropylsulfonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene?
The InChIKey is HVXWDBRNQAOXTL-HDICACEKSA-N. The full InChI is InChI=1S/C24H25F3N6O4S2/c1-16-2-4-20(5-3-16)39(36,37)32-8-6-21-22(32)28-10-19-11-29-23(33(19)21)30-12-17-14-31(15-18(17)13-30)38(34,35)9-7-24(25,26)27/h2-6,8,10-11,17-18H,7,9,12-15H2,1H3/t17-,18+.
What are the key properties of 12-[(3aS,6aR)-5-(3,3,3-trifluoropropylsulfonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene?
12-[(3aS,6aR)-5-(3,3,3-trifluoropropylsulfonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene has a molecular weight of 582.63 g/mol, XLogP of 2.88, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[(3aS,6aR)-5-(3,3,3-trifluoropropylsulfonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene is sourced from PubChem (CID 67997939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).