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

C23H25F4N7S — CID 126534991

IUPAC1-[4-fluoro-2-(trifluoromethyl)phenyl]-5-[3-[(4-methyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole
SMILESCn1c(SCCCN2CC3CCN(c4ccc(F)cc4C(F)(F)F)C3C2)nnc1-c1cnccn1
InChIInChI=1S/C23H25F4N7S/c1-32-21(18-12-28-6-7-29-18)30-31-22(32)35-10-2-8-33-13-15-5-9-34(20(15)14-33)19-4-3-16(24)11-17(19)23(25,26)27/h3-4,6-7,11-12,15,20H,2,5,8-10,13-14H2,1H3
InChIKeyNNIDXNUKZKKKGS-UHFFFAOYSA-N
MW507.56 g/mol
LogP4.12
Rot. Bonds7

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

1-[4-fluoro-2-(trifluoromethyl)phenyl]-5-[3-[(4-methyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole (PubChem CID 126534991) has the molecular formula C23H25F4N7S and a molecular weight of 507.56 g/mol. Its IUPAC name is 1-[4-fluoro-2-(trifluoromethyl)phenyl]-5-[3-[(4-methyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole.

Molecular Properties

Compound Name1-[4-fluoro-2-(trifluoromethyl)phenyl]-5-[3-[(4-methyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole
PubChem CID126534991
Molecular FormulaC23H25F4N7S
Molecular Weight507.56 g/mol
Exact Mass507.18
IUPAC Name1-[4-fluoro-2-(trifluoromethyl)phenyl]-5-[3-[(4-methyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole
SMILESCn1c(SCCCN2CC3CCN(c4ccc(F)cc4C(F)(F)F)C3C2)nnc1-c1cnccn1
InChIInChI=1S/C23H25F4N7S/c1-32-21(18-12-28-6-7-29-18)30-31-22(32)35-10-2-8-33-13-15-5-9-34(20(15)14-33)19-4-3-16(24)11-17(19)23(25,26)27/h3-4,6-7,11-12,15,20H,2,5,8-10,13-14H2,1H3
InChIKeyNNIDXNUKZKKKGS-UHFFFAOYSA-N
XLogP4.12
TPSA62.97 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.56
LogP ≤ 54.12
H-Bond Donors ≤ 50
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-[4-fluoro-2-(trifluoromethyl)phenyl]-5-[3-[(4-methyl-5-pyrazin-2-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-[4-fluoro-2-(trifluoromethyl)phenyl]-5-[3-[(4-methyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole (CID 126534991) is 1-[4-fluoro-2-(trifluoromethyl)phenyl]-5-[3-[(4-methyl-5-pyrazin-2-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-[4-fluoro-2-(trifluoromethyl)phenyl]-5-[3-[(4-methyl-5-pyrazin-2-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-[4-fluoro-2-(trifluoromethyl)phenyl]-5-[3-[(4-methyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole is Cn1c(SCCCN2CC3CCN(c4ccc(F)cc4C(F)(F)F)C3C2)nnc1-c1cnccn1.
What is the InChIKey of 1-[4-fluoro-2-(trifluoromethyl)phenyl]-5-[3-[(4-methyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole?
The InChIKey is NNIDXNUKZKKKGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F4N7S/c1-32-21(18-12-28-6-7-29-18)30-31-22(32)35-10-2-8-33-13-15-5-9-34(20(15)14-33)19-4-3-16(24)11-17(19)23(25,26)27/h3-4,6-7,11-12,15,20H,2,5,8-10,13-14H2,1H3.
What are the key properties of 1-[4-fluoro-2-(trifluoromethyl)phenyl]-5-[3-[(4-methyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole?
1-[4-fluoro-2-(trifluoromethyl)phenyl]-5-[3-[(4-methyl-5-pyrazin-2-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 507.56 g/mol, XLogP of 4.12, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-fluoro-2-(trifluoromethyl)phenyl]-5-[3-[(4-methyl-5-pyrazin-2-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 126534991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).