1-[2-fluoro-6-(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 126533799

IUPAC1-[2-fluoro-6-(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(c4c(F)cccc4C(F)(F)F)C3C2)nnc1-c1cnccn1
InChIInChI=1S/C23H25F4N7S/c1-32-21(18-12-28-7-8-29-18)30-31-22(32)35-11-3-9-33-13-15-6-10-34(19(15)14-33)20-16(23(25,26)27)4-2-5-17(20)24/h2,4-5,7-8,12,15,19H,3,6,9-11,13-14H2,1H3
InChIKeyCTPVTXDLFFRQAD-UHFFFAOYSA-N
MW507.56 g/mol
LogP4.12
Rot. Bonds7

About 1-[2-fluoro-6-(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-[2-fluoro-6-(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 126533799) has the molecular formula C23H25F4N7S and a molecular weight of 507.56 g/mol. Its IUPAC name is 1-[2-fluoro-6-(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-[2-fluoro-6-(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 CID126533799
Molecular FormulaC23H25F4N7S
Molecular Weight507.56 g/mol
Exact Mass507.18
IUPAC Name1-[2-fluoro-6-(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(c4c(F)cccc4C(F)(F)F)C3C2)nnc1-c1cnccn1
InChIInChI=1S/C23H25F4N7S/c1-32-21(18-12-28-7-8-29-18)30-31-22(32)35-11-3-9-33-13-15-6-10-34(19(15)14-33)20-16(23(25,26)27)4-2-5-17(20)24/h2,4-5,7-8,12,15,19H,3,6,9-11,13-14H2,1H3
InChIKeyCTPVTXDLFFRQAD-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'}

Analyze 1-[2-fluoro-6-(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 with MolForge

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Related Compounds

CID 11260032
CID 11260032
CID 121304499
CID 121304499
CID 121315244
CID 121315244
CID 126534740
CID 126534740
5-[3-[(4-Methyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-1-(2,4,6-trifluorophenyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole
CID 126535470
N,N-dimethyl-3-[3-(pyridin-2-yl)[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]aniline
CID 17590104
3-(4-Ethyl-5-((3-fluorobenzyl)thio)-4H-1,2,4-triazol-3-YL)pyridine
CID 933308
4-ethyl-3-[(4-fluorobenzyl)sulfanyl]-5-[1-phenyl-5-(trifluoromethyl)-1H-pyrazol-4-yl]-4H-1,2,4-triazole
CID 2768229
N,N-dimethyl-4-(3-pyridin-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)aniline
CID 938542
6-(2-Bromophenyl)-3-(pyridin-2-yl)[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 17593912
(2R,3S)-5-[3-[[4-methyl-5-(2-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptane
CID 121304477
(2R,3S)-5-[3-[[4-methyl-5-[2-(trifluoromethyl)-3-pyridinyl]-1,2,4-triazol-3-yl]sulfanyl]propyl]-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptane
CID 121304488

Frequently Asked Questions

What is the IUPAC name of 1-[2-fluoro-6-(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-[2-fluoro-6-(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 126533799) is 1-[2-fluoro-6-(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-[2-fluoro-6-(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-[2-fluoro-6-(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(c4c(F)cccc4C(F)(F)F)C3C2)nnc1-c1cnccn1.
What is the InChIKey of 1-[2-fluoro-6-(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 CTPVTXDLFFRQAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F4N7S/c1-32-21(18-12-28-7-8-29-18)30-31-22(32)35-11-3-9-33-13-15-6-10-34(19(15)14-33)20-16(23(25,26)27)4-2-5-17(20)24/h2,4-5,7-8,12,15,19H,3,6,9-11,13-14H2,1H3.
What are the key properties of 1-[2-fluoro-6-(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-[2-fluoro-6-(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-[2-fluoro-6-(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 126533799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).