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

C23H26F2N6S — CID 126533643

IUPAC1-(2,6-difluorophenyl)-5-[3-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole
SMILESCn1c(SCCCN2CC3CCN(c4c(F)cccc4F)C3C2)nnc1-c1cccnc1
InChIInChI=1S/C23H26F2N6S/c1-29-22(16-5-3-9-26-13-16)27-28-23(29)32-12-4-10-30-14-17-8-11-31(20(17)15-30)21-18(24)6-2-7-19(21)25/h2-3,5-7,9,13,17,20H,4,8,10-12,14-15H2,1H3
InChIKeyRXHVJGSMDNGBHT-UHFFFAOYSA-N
MW456.57 g/mol
LogP3.85
Rot. Bonds7

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

1-(2,6-difluorophenyl)-5-[3-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole (PubChem CID 126533643) has the molecular formula C23H26F2N6S and a molecular weight of 456.57 g/mol. Its IUPAC name is 1-(2,6-difluorophenyl)-5-[3-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole.

Molecular Properties

Compound Name1-(2,6-difluorophenyl)-5-[3-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole
PubChem CID126533643
Molecular FormulaC23H26F2N6S
Molecular Weight456.57 g/mol
Exact Mass456.19
IUPAC Name1-(2,6-difluorophenyl)-5-[3-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole
SMILESCn1c(SCCCN2CC3CCN(c4c(F)cccc4F)C3C2)nnc1-c1cccnc1
InChIInChI=1S/C23H26F2N6S/c1-29-22(16-5-3-9-26-13-16)27-28-23(29)32-12-4-10-30-14-17-8-11-31(20(17)15-30)21-18(24)6-2-7-19(21)25/h2-3,5-7,9,13,17,20H,4,8,10-12,14-15H2,1H3
InChIKeyRXHVJGSMDNGBHT-UHFFFAOYSA-N
XLogP3.85
TPSA50.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.57
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-(2,6-difluorophenyl)-5-[3-[(4-methyl-5-pyridin-3-yl-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 1-(2,6-difluorophenyl)-5-[3-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole?
The IUPAC name of 1-(2,6-difluorophenyl)-5-[3-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole (CID 126533643) is 1-(2,6-difluorophenyl)-5-[3-[(4-methyl-5-pyridin-3-yl-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 1-(2,6-difluorophenyl)-5-[3-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole?
The canonical SMILES for 1-(2,6-difluorophenyl)-5-[3-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole is Cn1c(SCCCN2CC3CCN(c4c(F)cccc4F)C3C2)nnc1-c1cccnc1.
What is the InChIKey of 1-(2,6-difluorophenyl)-5-[3-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole?
The InChIKey is RXHVJGSMDNGBHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F2N6S/c1-29-22(16-5-3-9-26-13-16)27-28-23(29)32-12-4-10-30-14-17-8-11-31(20(17)15-30)21-18(24)6-2-7-19(21)25/h2-3,5-7,9,13,17,20H,4,8,10-12,14-15H2,1H3.
What are the key properties of 1-(2,6-difluorophenyl)-5-[3-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole?
1-(2,6-difluorophenyl)-5-[3-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole has a molecular weight of 456.57 g/mol, XLogP of 3.85, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-difluorophenyl)-5-[3-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole is sourced from PubChem (CID 126533643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).