5-[4-ethyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]-1-(4-methylphenyl)sulfonyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine

C26H27F3N6O3S — CID 58243629

IUPAC5-[4-ethyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]-1-(4-methylphenyl)sulfonyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine
SMILESCCn1c(N2CCc3c(cnn3S(=O)(=O)c3ccc(C)cc3)C2)nnc1C(C)(C)Oc1c(F)cc(F)cc1F
InChIInChI=1S/C26H27F3N6O3S/c1-5-34-24(26(3,4)38-23-20(28)12-18(27)13-21(23)29)31-32-25(34)33-11-10-22-17(15-33)14-30-35(22)39(36,37)19-8-6-16(2)7-9-19/h6-9,12-14H,5,10-11,15H2,1-4H3
InChIKeyFYBNTCSAQPLAFQ-UHFFFAOYSA-N
MW560.60 g/mol
LogP4.33
Rot. Bonds7

About 5-[4-ethyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]-1-(4-methylphenyl)sulfonyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine

5-[4-ethyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]-1-(4-methylphenyl)sulfonyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine (PubChem CID 58243629) has the molecular formula C26H27F3N6O3S and a molecular weight of 560.60 g/mol. Its IUPAC name is 5-[4-ethyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]-1-(4-methylphenyl)sulfonyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine.

Molecular Properties

Compound Name5-[4-ethyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]-1-(4-methylphenyl)sulfonyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine
PubChem CID58243629
Molecular FormulaC26H27F3N6O3S
Molecular Weight560.60 g/mol
Exact Mass560.18
IUPAC Name5-[4-ethyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]-1-(4-methylphenyl)sulfonyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine
SMILESCCn1c(N2CCc3c(cnn3S(=O)(=O)c3ccc(C)cc3)C2)nnc1C(C)(C)Oc1c(F)cc(F)cc1F
InChIInChI=1S/C26H27F3N6O3S/c1-5-34-24(26(3,4)38-23-20(28)12-18(27)13-21(23)29)31-32-25(34)33-11-10-22-17(15-33)14-30-35(22)39(36,37)19-8-6-16(2)7-9-19/h6-9,12-14H,5,10-11,15H2,1-4H3
InChIKeyFYBNTCSAQPLAFQ-UHFFFAOYSA-N
XLogP4.33
TPSA95.14 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.60
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 5-[4-ethyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]-1-(4-methylphenyl)sulfonyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[4-ethyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]-1-(4-methylphenyl)sulfonyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine?
The IUPAC name of 5-[4-ethyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]-1-(4-methylphenyl)sulfonyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine (CID 58243629) is 5-[4-ethyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]-1-(4-methylphenyl)sulfonyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine.
What is the SMILES notation for 5-[4-ethyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]-1-(4-methylphenyl)sulfonyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine?
The canonical SMILES for 5-[4-ethyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]-1-(4-methylphenyl)sulfonyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine is CCn1c(N2CCc3c(cnn3S(=O)(=O)c3ccc(C)cc3)C2)nnc1C(C)(C)Oc1c(F)cc(F)cc1F.
What is the InChIKey of 5-[4-ethyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]-1-(4-methylphenyl)sulfonyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine?
The InChIKey is FYBNTCSAQPLAFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F3N6O3S/c1-5-34-24(26(3,4)38-23-20(28)12-18(27)13-21(23)29)31-32-25(34)33-11-10-22-17(15-33)14-30-35(22)39(36,37)19-8-6-16(2)7-9-19/h6-9,12-14H,5,10-11,15H2,1-4H3.
What are the key properties of 5-[4-ethyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]-1-(4-methylphenyl)sulfonyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine?
5-[4-ethyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]-1-(4-methylphenyl)sulfonyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine has a molecular weight of 560.60 g/mol, XLogP of 4.33, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-ethyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]-1-(4-methylphenyl)sulfonyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine is sourced from PubChem (CID 58243629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).