(3aS,6aS)-5-[3-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-1-[4-(trifluoromethyl)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole;trihydrochloride

C24H30Cl3F3N6S — CID 140892979

IUPAC(3aS,6aS)-5-[3-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-1-[4-(trifluoromethyl)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole;trihydrochloride
SMILESCl.Cl.Cl.Cn1c(SCCCN2C[C@@H]3CCN(c4ccc(C(F)(F)F)cc4)[C@@H]3C2)nnc1-c1cccnc1
InChIInChI=1S/C24H27F3N6S.3ClH/c1-31-22(17-4-2-10-28-14-17)29-30-23(31)34-13-3-11-32-15-18-9-12-33(21(18)16-32)20-7-5-19(6-8-20)24(25,26)27;;;/h2,4-8,10,14,18,21H,3,9,11-13,15-16H2,1H3;3*1H/t18-,21+;;;/m0.../s1
InChIKeyBGPJMYVVALFDBS-BWZVMZTGSA-N
MW597.97 g/mol
LogP5.85
Rot. Bonds7

About (3aS,6aS)-5-[3-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-1-[4-(trifluoromethyl)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole;trihydrochloride

(3aS,6aS)-5-[3-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-1-[4-(trifluoromethyl)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole;trihydrochloride (PubChem CID 140892979) has the molecular formula C24H30Cl3F3N6S and a molecular weight of 597.97 g/mol. Its IUPAC name is (3aS,6aS)-5-[3-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-1-[4-(trifluoromethyl)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole;trihydrochloride.

Molecular Properties

Compound Name(3aS,6aS)-5-[3-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-1-[4-(trifluoromethyl)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole;trihydrochloride
PubChem CID140892979
Molecular FormulaC24H30Cl3F3N6S
Molecular Weight597.97 g/mol
Exact Mass596.13
IUPAC Name(3aS,6aS)-5-[3-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-1-[4-(trifluoromethyl)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole;trihydrochloride
SMILESCl.Cl.Cl.Cn1c(SCCCN2C[C@@H]3CCN(c4ccc(C(F)(F)F)cc4)[C@@H]3C2)nnc1-c1cccnc1
InChIInChI=1S/C24H27F3N6S.3ClH/c1-31-22(17-4-2-10-28-14-17)29-30-23(31)34-13-3-11-32-15-18-9-12-33(21(18)16-32)20-7-5-19(6-8-20)24(25,26)27;;;/h2,4-8,10,14,18,21H,3,9,11-13,15-16H2,1H3;3*1H/t18-,21+;;;/m0.../s1
InChIKeyBGPJMYVVALFDBS-BWZVMZTGSA-N
XLogP5.85
TPSA50.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.97
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (3aS,6aS)-5-[3-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-1-[4-(trifluoromethyl)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole;trihydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-5-[3-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-1-[4-(trifluoromethyl)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole;trihydrochloride?
The IUPAC name of (3aS,6aS)-5-[3-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-1-[4-(trifluoromethyl)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole;trihydrochloride (CID 140892979) is (3aS,6aS)-5-[3-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-1-[4-(trifluoromethyl)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole;trihydrochloride.
What is the SMILES notation for (3aS,6aS)-5-[3-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-1-[4-(trifluoromethyl)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole;trihydrochloride?
The canonical SMILES for (3aS,6aS)-5-[3-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-1-[4-(trifluoromethyl)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole;trihydrochloride is Cl.Cl.Cl.Cn1c(SCCCN2C[C@@H]3CCN(c4ccc(C(F)(F)F)cc4)[C@@H]3C2)nnc1-c1cccnc1.
What is the InChIKey of (3aS,6aS)-5-[3-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-1-[4-(trifluoromethyl)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole;trihydrochloride?
The InChIKey is BGPJMYVVALFDBS-BWZVMZTGSA-N. The full InChI is InChI=1S/C24H27F3N6S.3ClH/c1-31-22(17-4-2-10-28-14-17)29-30-23(31)34-13-3-11-32-15-18-9-12-33(21(18)16-32)20-7-5-19(6-8-20)24(25,26)27;;;/h2,4-8,10,14,18,21H,3,9,11-13,15-16H2,1H3;3*1H/t18-,21+;;;/m0.../s1.
What are the key properties of (3aS,6aS)-5-[3-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-1-[4-(trifluoromethyl)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole;trihydrochloride?
(3aS,6aS)-5-[3-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-1-[4-(trifluoromethyl)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole;trihydrochloride has a molecular weight of 597.97 g/mol, XLogP of 5.85, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-5-[3-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-1-[4-(trifluoromethyl)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole;trihydrochloride is sourced from PubChem (CID 140892979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).