(3aS,6aS)-1-(4-fluorophenyl)-5-[3-[[4-methyl-5-(6-methylidene-3-pyridinylidene)-1H-1,2,4-triazol-3-yl]sulfanyl]propyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole

C24H29FN6S — CID 161336104

IUPAC(3aS,6aS)-1-(4-fluorophenyl)-5-[3-[[4-methyl-5-(6-methylidene-3-pyridinylidene)-1H-1,2,4-triazol-3-yl]sulfanyl]propyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole
SMILESC=c1ccc(=C2NN=C(SCCCN3C[C@@H]4CCN(c5ccc(F)cc5)[C@@H]4C3)N2C)cn1
InChIInChI=1S/C24H29FN6S/c1-17-4-5-18(14-26-17)23-27-28-24(29(23)2)32-13-3-11-30-15-19-10-12-31(22(19)16-30)21-8-6-20(25)7-9-21/h4-9,14,19,22,27H,1,3,10-13,15-16H2,2H3/t19-,22+/m0/s1
InChIKeyUEYHYOUPOLEGBQ-SIKLNZKXSA-N
MW452.60 g/mol
LogP1.84
Rot. Bonds5

About (3aS,6aS)-1-(4-fluorophenyl)-5-[3-[[4-methyl-5-(6-methylidene-3-pyridinylidene)-1H-1,2,4-triazol-3-yl]sulfanyl]propyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole

(3aS,6aS)-1-(4-fluorophenyl)-5-[3-[[4-methyl-5-(6-methylidene-3-pyridinylidene)-1H-1,2,4-triazol-3-yl]sulfanyl]propyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole (PubChem CID 161336104) has the molecular formula C24H29FN6S and a molecular weight of 452.60 g/mol. Its IUPAC name is (3aS,6aS)-1-(4-fluorophenyl)-5-[3-[[4-methyl-5-(6-methylidene-3-pyridinylidene)-1H-1,2,4-triazol-3-yl]sulfanyl]propyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole.

Molecular Properties

Compound Name(3aS,6aS)-1-(4-fluorophenyl)-5-[3-[[4-methyl-5-(6-methylidene-3-pyridinylidene)-1H-1,2,4-triazol-3-yl]sulfanyl]propyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole
PubChem CID161336104
Molecular FormulaC24H29FN6S
Molecular Weight452.60 g/mol
Exact Mass452.22
IUPAC Name(3aS,6aS)-1-(4-fluorophenyl)-5-[3-[[4-methyl-5-(6-methylidene-3-pyridinylidene)-1H-1,2,4-triazol-3-yl]sulfanyl]propyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole
SMILESC=c1ccc(=C2NN=C(SCCCN3C[C@@H]4CCN(c5ccc(F)cc5)[C@@H]4C3)N2C)cn1
InChIInChI=1S/C24H29FN6S/c1-17-4-5-18(14-26-17)23-27-28-24(29(23)2)32-13-3-11-30-15-19-10-12-31(22(19)16-30)21-8-6-20(25)7-9-21/h4-9,14,19,22,27H,1,3,10-13,15-16H2,2H3/t19-,22+/m0/s1
InChIKeyUEYHYOUPOLEGBQ-SIKLNZKXSA-N
XLogP1.84
TPSA47.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.60
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (3aS,6aS)-1-(4-fluorophenyl)-5-[3-[[4-methyl-5-(6-methylidene-3-pyridinylidene)-1H-1,2,4-triazol-3-yl]sulfanyl]propyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-1-(4-fluorophenyl)-5-[3-[[4-methyl-5-(6-methylidene-3-pyridinylidene)-1H-1,2,4-triazol-3-yl]sulfanyl]propyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole?
The IUPAC name of (3aS,6aS)-1-(4-fluorophenyl)-5-[3-[[4-methyl-5-(6-methylidene-3-pyridinylidene)-1H-1,2,4-triazol-3-yl]sulfanyl]propyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole (CID 161336104) is (3aS,6aS)-1-(4-fluorophenyl)-5-[3-[[4-methyl-5-(6-methylidene-3-pyridinylidene)-1H-1,2,4-triazol-3-yl]sulfanyl]propyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole.
What is the SMILES notation for (3aS,6aS)-1-(4-fluorophenyl)-5-[3-[[4-methyl-5-(6-methylidene-3-pyridinylidene)-1H-1,2,4-triazol-3-yl]sulfanyl]propyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole?
The canonical SMILES for (3aS,6aS)-1-(4-fluorophenyl)-5-[3-[[4-methyl-5-(6-methylidene-3-pyridinylidene)-1H-1,2,4-triazol-3-yl]sulfanyl]propyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole is C=c1ccc(=C2NN=C(SCCCN3C[C@@H]4CCN(c5ccc(F)cc5)[C@@H]4C3)N2C)cn1.
What is the InChIKey of (3aS,6aS)-1-(4-fluorophenyl)-5-[3-[[4-methyl-5-(6-methylidene-3-pyridinylidene)-1H-1,2,4-triazol-3-yl]sulfanyl]propyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole?
The InChIKey is UEYHYOUPOLEGBQ-SIKLNZKXSA-N. The full InChI is InChI=1S/C24H29FN6S/c1-17-4-5-18(14-26-17)23-27-28-24(29(23)2)32-13-3-11-30-15-19-10-12-31(22(19)16-30)21-8-6-20(25)7-9-21/h4-9,14,19,22,27H,1,3,10-13,15-16H2,2H3/t19-,22+/m0/s1.
What are the key properties of (3aS,6aS)-1-(4-fluorophenyl)-5-[3-[[4-methyl-5-(6-methylidene-3-pyridinylidene)-1H-1,2,4-triazol-3-yl]sulfanyl]propyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole?
(3aS,6aS)-1-(4-fluorophenyl)-5-[3-[[4-methyl-5-(6-methylidene-3-pyridinylidene)-1H-1,2,4-triazol-3-yl]sulfanyl]propyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole has a molecular weight of 452.60 g/mol, XLogP of 1.84, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-1-(4-fluorophenyl)-5-[3-[[4-methyl-5-(6-methylidene-3-pyridinylidene)-1H-1,2,4-triazol-3-yl]sulfanyl]propyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole is sourced from PubChem (CID 161336104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).