[(3aR,6aS)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(5-methylsulfonyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)methanone

C20H22F3N5O3S — CID 86297217

IUPAC[(3aR,6aS)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(5-methylsulfonyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)methanone
SMILESCS(=O)(=O)N1Cc2[nH]nc(C(=O)N3C[C@@H]4CN(c5ccccc5C(F)(F)F)C[C@@H]4C3)c2C1
InChIInChI=1S/C20H22F3N5O3S/c1-32(30,31)28-10-14-16(11-28)24-25-18(14)19(29)27-8-12-6-26(7-13(12)9-27)17-5-3-2-4-15(17)20(21,22)23/h2-5,12-13H,6-11H2,1H3,(H,24,25)/t12-,13+
InChIKeySQRCGABNIHTXQM-BETUJISGSA-N
MW469.49 g/mol
LogP1.91
Rot. Bonds3

About [(3aR,6aS)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(5-methylsulfonyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)methanone

[(3aR,6aS)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(5-methylsulfonyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)methanone (PubChem CID 86297217) has the molecular formula C20H22F3N5O3S and a molecular weight of 469.49 g/mol. Its IUPAC name is [(3aR,6aS)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(5-methylsulfonyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)methanone.

Molecular Properties

Compound Name[(3aR,6aS)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(5-methylsulfonyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)methanone
PubChem CID86297217
Molecular FormulaC20H22F3N5O3S
Molecular Weight469.49 g/mol
Exact Mass469.14
IUPAC Name[(3aR,6aS)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(5-methylsulfonyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)methanone
SMILESCS(=O)(=O)N1Cc2[nH]nc(C(=O)N3C[C@@H]4CN(c5ccccc5C(F)(F)F)C[C@@H]4C3)c2C1
InChIInChI=1S/C20H22F3N5O3S/c1-32(30,31)28-10-14-16(11-28)24-25-18(14)19(29)27-8-12-6-26(7-13(12)9-27)17-5-3-2-4-15(17)20(21,22)23/h2-5,12-13H,6-11H2,1H3,(H,24,25)/t12-,13+
InChIKeySQRCGABNIHTXQM-BETUJISGSA-N
XLogP1.91
TPSA89.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.49
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(3aR,6aS)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(5-methylsulfonyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aR,6aS)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(5-methylsulfonyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)methanone?
The IUPAC name of [(3aR,6aS)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(5-methylsulfonyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)methanone (CID 86297217) is [(3aR,6aS)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(5-methylsulfonyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)methanone.
What is the SMILES notation for [(3aR,6aS)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(5-methylsulfonyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)methanone?
The canonical SMILES for [(3aR,6aS)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(5-methylsulfonyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)methanone is CS(=O)(=O)N1Cc2[nH]nc(C(=O)N3C[C@@H]4CN(c5ccccc5C(F)(F)F)C[C@@H]4C3)c2C1.
What is the InChIKey of [(3aR,6aS)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(5-methylsulfonyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)methanone?
The InChIKey is SQRCGABNIHTXQM-BETUJISGSA-N. The full InChI is InChI=1S/C20H22F3N5O3S/c1-32(30,31)28-10-14-16(11-28)24-25-18(14)19(29)27-8-12-6-26(7-13(12)9-27)17-5-3-2-4-15(17)20(21,22)23/h2-5,12-13H,6-11H2,1H3,(H,24,25)/t12-,13+.
What are the key properties of [(3aR,6aS)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(5-methylsulfonyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)methanone?
[(3aR,6aS)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(5-methylsulfonyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)methanone has a molecular weight of 469.49 g/mol, XLogP of 1.91, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,6aS)-2-[2-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(5-methylsulfonyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)methanone is sourced from PubChem (CID 86297217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).