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

C22H27F2N7S — CID 154985780

IUPAC1-(2,4-difluorophenyl)-5-[3-[(4-methyl-3-pyrazin-2-yl-1,5-dihydro-1,2,4-triazol-5-yl)sulfanyl]propyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole
SMILESCN1C(c2cnccn2)=NNC1SCCCN1CC2CCN(c3ccc(F)cc3F)C2C1
InChIInChI=1S/C22H27F2N7S/c1-29-21(18-12-25-6-7-26-18)27-28-22(29)32-10-2-8-30-13-15-5-9-31(20(15)14-30)19-4-3-16(23)11-17(19)24/h3-4,6-7,11-12,15,20,22,28H,2,5,8-10,13-14H2,1H3
InChIKeyUSPOVOCZLWIZDH-UHFFFAOYSA-N
MW459.57 g/mol
LogP2.57
Rot. Bonds7

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

1-(2,4-difluorophenyl)-5-[3-[(4-methyl-3-pyrazin-2-yl-1,5-dihydro-1,2,4-triazol-5-yl)sulfanyl]propyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole (PubChem CID 154985780) has the molecular formula C22H27F2N7S and a molecular weight of 459.57 g/mol. Its IUPAC name is 1-(2,4-difluorophenyl)-5-[3-[(4-methyl-3-pyrazin-2-yl-1,5-dihydro-1,2,4-triazol-5-yl)sulfanyl]propyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole.

Molecular Properties

Compound Name1-(2,4-difluorophenyl)-5-[3-[(4-methyl-3-pyrazin-2-yl-1,5-dihydro-1,2,4-triazol-5-yl)sulfanyl]propyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole
PubChem CID154985780
Molecular FormulaC22H27F2N7S
Molecular Weight459.57 g/mol
Exact Mass459.20
IUPAC Name1-(2,4-difluorophenyl)-5-[3-[(4-methyl-3-pyrazin-2-yl-1,5-dihydro-1,2,4-triazol-5-yl)sulfanyl]propyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole
SMILESCN1C(c2cnccn2)=NNC1SCCCN1CC2CCN(c3ccc(F)cc3F)C2C1
InChIInChI=1S/C22H27F2N7S/c1-29-21(18-12-25-6-7-26-18)27-28-22(29)32-10-2-8-30-13-15-5-9-31(20(15)14-30)19-4-3-16(23)11-17(19)24/h3-4,6-7,11-12,15,20,22,28H,2,5,8-10,13-14H2,1H3
InChIKeyUSPOVOCZLWIZDH-UHFFFAOYSA-N
XLogP2.57
TPSA59.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.57
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2,4-difluorophenyl)-5-[3-[(4-methyl-3-pyrazin-2-yl-1,5-dihydro-1,2,4-triazol-5-yl)sulfanyl]propyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole?
The IUPAC name of 1-(2,4-difluorophenyl)-5-[3-[(4-methyl-3-pyrazin-2-yl-1,5-dihydro-1,2,4-triazol-5-yl)sulfanyl]propyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole (CID 154985780) is 1-(2,4-difluorophenyl)-5-[3-[(4-methyl-3-pyrazin-2-yl-1,5-dihydro-1,2,4-triazol-5-yl)sulfanyl]propyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole.
What is the SMILES notation for 1-(2,4-difluorophenyl)-5-[3-[(4-methyl-3-pyrazin-2-yl-1,5-dihydro-1,2,4-triazol-5-yl)sulfanyl]propyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole?
The canonical SMILES for 1-(2,4-difluorophenyl)-5-[3-[(4-methyl-3-pyrazin-2-yl-1,5-dihydro-1,2,4-triazol-5-yl)sulfanyl]propyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole is CN1C(c2cnccn2)=NNC1SCCCN1CC2CCN(c3ccc(F)cc3F)C2C1.
What is the InChIKey of 1-(2,4-difluorophenyl)-5-[3-[(4-methyl-3-pyrazin-2-yl-1,5-dihydro-1,2,4-triazol-5-yl)sulfanyl]propyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole?
The InChIKey is USPOVOCZLWIZDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F2N7S/c1-29-21(18-12-25-6-7-26-18)27-28-22(29)32-10-2-8-30-13-15-5-9-31(20(15)14-30)19-4-3-16(23)11-17(19)24/h3-4,6-7,11-12,15,20,22,28H,2,5,8-10,13-14H2,1H3.
What are the key properties of 1-(2,4-difluorophenyl)-5-[3-[(4-methyl-3-pyrazin-2-yl-1,5-dihydro-1,2,4-triazol-5-yl)sulfanyl]propyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole?
1-(2,4-difluorophenyl)-5-[3-[(4-methyl-3-pyrazin-2-yl-1,5-dihydro-1,2,4-triazol-5-yl)sulfanyl]propyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole has a molecular weight of 459.57 g/mol, XLogP of 2.57, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-difluorophenyl)-5-[3-[(4-methyl-3-pyrazin-2-yl-1,5-dihydro-1,2,4-triazol-5-yl)sulfanyl]propyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole is sourced from PubChem (CID 154985780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).