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

C24H27F3N6S — CID 126534779

IUPAC(3aR,6aR)-5-[3-[(4-methyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-1-[2-(trifluoromethyl)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole
SMILESCn1c(SCCCN2C[C@H]3CCN(c4ccccc4C(F)(F)F)[C@H]3C2)nnc1-c1ccccn1
InChIInChI=1S/C24H27F3N6S/c1-31-22(19-8-4-5-11-28-19)29-30-23(31)34-14-6-12-32-15-17-10-13-33(21(17)16-32)20-9-3-2-7-18(20)24(25,26)27/h2-5,7-9,11,17,21H,6,10,12-16H2,1H3/t17-,21+/m1/s1
InChIKeyCXKSEZNDLPVFPJ-UTKZUKDTSA-N
MW488.58 g/mol
LogP4.59
Rot. Bonds7

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

(3aR,6aR)-5-[3-[(4-methyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-1-[2-(trifluoromethyl)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole (PubChem CID 126534779) has the molecular formula C24H27F3N6S and a molecular weight of 488.58 g/mol. Its IUPAC name is (3aR,6aR)-5-[3-[(4-methyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-1-[2-(trifluoromethyl)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole.

Molecular Properties

Compound Name(3aR,6aR)-5-[3-[(4-methyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-1-[2-(trifluoromethyl)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole
PubChem CID126534779
Molecular FormulaC24H27F3N6S
Molecular Weight488.58 g/mol
Exact Mass488.20
IUPAC Name(3aR,6aR)-5-[3-[(4-methyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-1-[2-(trifluoromethyl)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole
SMILESCn1c(SCCCN2C[C@H]3CCN(c4ccccc4C(F)(F)F)[C@H]3C2)nnc1-c1ccccn1
InChIInChI=1S/C24H27F3N6S/c1-31-22(19-8-4-5-11-28-19)29-30-23(31)34-14-6-12-32-15-17-10-13-33(21(17)16-32)20-9-3-2-7-18(20)24(25,26)27/h2-5,7-9,11,17,21H,6,10,12-16H2,1H3/t17-,21+/m1/s1
InChIKeyCXKSEZNDLPVFPJ-UTKZUKDTSA-N
XLogP4.59
TPSA50.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.58
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (3aR,6aR)-5-[3-[(4-methyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-1-[2-(trifluoromethyl)phenyl]-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 (3aR,6aR)-5-[3-[(4-methyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-1-[2-(trifluoromethyl)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole?
The IUPAC name of (3aR,6aR)-5-[3-[(4-methyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-1-[2-(trifluoromethyl)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole (CID 126534779) is (3aR,6aR)-5-[3-[(4-methyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-1-[2-(trifluoromethyl)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole.
What is the SMILES notation for (3aR,6aR)-5-[3-[(4-methyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-1-[2-(trifluoromethyl)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole?
The canonical SMILES for (3aR,6aR)-5-[3-[(4-methyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-1-[2-(trifluoromethyl)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole is Cn1c(SCCCN2C[C@H]3CCN(c4ccccc4C(F)(F)F)[C@H]3C2)nnc1-c1ccccn1.
What is the InChIKey of (3aR,6aR)-5-[3-[(4-methyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-1-[2-(trifluoromethyl)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole?
The InChIKey is CXKSEZNDLPVFPJ-UTKZUKDTSA-N. The full InChI is InChI=1S/C24H27F3N6S/c1-31-22(19-8-4-5-11-28-19)29-30-23(31)34-14-6-12-32-15-17-10-13-33(21(17)16-32)20-9-3-2-7-18(20)24(25,26)27/h2-5,7-9,11,17,21H,6,10,12-16H2,1H3/t17-,21+/m1/s1.
What are the key properties of (3aR,6aR)-5-[3-[(4-methyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-1-[2-(trifluoromethyl)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole?
(3aR,6aR)-5-[3-[(4-methyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-1-[2-(trifluoromethyl)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole has a molecular weight of 488.58 g/mol, XLogP of 4.59, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aR)-5-[3-[(4-methyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-1-[2-(trifluoromethyl)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole is sourced from PubChem (CID 126534779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).