2-(trifluoromethyl)-5-[3-[2-[(2R,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy-2,3-dihydro-1H-inden-5-yl]pyrazol-1-yl]-1,3,4-thiadiazole

C24H27F3N4O5S — CID 59441467

IUPAC2-(trifluoromethyl)-5-[3-[2-[(2R,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy-2,3-dihydro-1H-inden-5-yl]pyrazol-1-yl]-1,3,4-thiadiazole
SMILESCO[C@@H]1[C@@H](OC)[C@H](C)O[C@@H](OC2Cc3ccc(-c4ccn(-c5nnc(C(F)(F)F)s5)n4)cc3C2)[C@@H]1OC
InChIInChI=1S/C24H27F3N4O5S/c1-12-18(32-2)19(33-3)20(34-4)21(35-12)36-16-10-13-5-6-14(9-15(13)11-16)17-7-8-31(30-17)23-29-28-22(37-23)24(25,26)27/h5-9,12,16,18-21H,10-11H2,1-4H3/t12-,16?,18-,19+,20+,21-/m0/s1
InChIKeyHHIJUQXRJMYCIC-NNQOZARSSA-N
MW540.56 g/mol
LogP3.68
Rot. Bonds7

About 2-(trifluoromethyl)-5-[3-[2-[(2R,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy-2,3-dihydro-1H-inden-5-yl]pyrazol-1-yl]-1,3,4-thiadiazole

2-(trifluoromethyl)-5-[3-[2-[(2R,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy-2,3-dihydro-1H-inden-5-yl]pyrazol-1-yl]-1,3,4-thiadiazole (PubChem CID 59441467) has the molecular formula C24H27F3N4O5S and a molecular weight of 540.56 g/mol. Its IUPAC name is 2-(trifluoromethyl)-5-[3-[2-[(2R,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy-2,3-dihydro-1H-inden-5-yl]pyrazol-1-yl]-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-(trifluoromethyl)-5-[3-[2-[(2R,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy-2,3-dihydro-1H-inden-5-yl]pyrazol-1-yl]-1,3,4-thiadiazole
PubChem CID59441467
Molecular FormulaC24H27F3N4O5S
Molecular Weight540.56 g/mol
Exact Mass540.17
IUPAC Name2-(trifluoromethyl)-5-[3-[2-[(2R,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy-2,3-dihydro-1H-inden-5-yl]pyrazol-1-yl]-1,3,4-thiadiazole
SMILESCO[C@@H]1[C@@H](OC)[C@H](C)O[C@@H](OC2Cc3ccc(-c4ccn(-c5nnc(C(F)(F)F)s5)n4)cc3C2)[C@@H]1OC
InChIInChI=1S/C24H27F3N4O5S/c1-12-18(32-2)19(33-3)20(34-4)21(35-12)36-16-10-13-5-6-14(9-15(13)11-16)17-7-8-31(30-17)23-29-28-22(37-23)24(25,26)27/h5-9,12,16,18-21H,10-11H2,1-4H3/t12-,16?,18-,19+,20+,21-/m0/s1
InChIKeyHHIJUQXRJMYCIC-NNQOZARSSA-N
XLogP3.68
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.56
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 2-(trifluoromethyl)-5-[3-[2-[(2R,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy-2,3-dihydro-1H-inden-5-yl]pyrazol-1-yl]-1,3,4-thiadiazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(trifluoromethyl)-5-[3-[2-[(2R,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy-2,3-dihydro-1H-inden-5-yl]pyrazol-1-yl]-1,3,4-thiadiazole?
The IUPAC name of 2-(trifluoromethyl)-5-[3-[2-[(2R,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy-2,3-dihydro-1H-inden-5-yl]pyrazol-1-yl]-1,3,4-thiadiazole (CID 59441467) is 2-(trifluoromethyl)-5-[3-[2-[(2R,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy-2,3-dihydro-1H-inden-5-yl]pyrazol-1-yl]-1,3,4-thiadiazole.
What is the SMILES notation for 2-(trifluoromethyl)-5-[3-[2-[(2R,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy-2,3-dihydro-1H-inden-5-yl]pyrazol-1-yl]-1,3,4-thiadiazole?
The canonical SMILES for 2-(trifluoromethyl)-5-[3-[2-[(2R,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy-2,3-dihydro-1H-inden-5-yl]pyrazol-1-yl]-1,3,4-thiadiazole is CO[C@@H]1[C@@H](OC)[C@H](C)O[C@@H](OC2Cc3ccc(-c4ccn(-c5nnc(C(F)(F)F)s5)n4)cc3C2)[C@@H]1OC.
What is the InChIKey of 2-(trifluoromethyl)-5-[3-[2-[(2R,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy-2,3-dihydro-1H-inden-5-yl]pyrazol-1-yl]-1,3,4-thiadiazole?
The InChIKey is HHIJUQXRJMYCIC-NNQOZARSSA-N. The full InChI is InChI=1S/C24H27F3N4O5S/c1-12-18(32-2)19(33-3)20(34-4)21(35-12)36-16-10-13-5-6-14(9-15(13)11-16)17-7-8-31(30-17)23-29-28-22(37-23)24(25,26)27/h5-9,12,16,18-21H,10-11H2,1-4H3/t12-,16?,18-,19+,20+,21-/m0/s1.
What are the key properties of 2-(trifluoromethyl)-5-[3-[2-[(2R,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy-2,3-dihydro-1H-inden-5-yl]pyrazol-1-yl]-1,3,4-thiadiazole?
2-(trifluoromethyl)-5-[3-[2-[(2R,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy-2,3-dihydro-1H-inden-5-yl]pyrazol-1-yl]-1,3,4-thiadiazole has a molecular weight of 540.56 g/mol, XLogP of 3.68, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(trifluoromethyl)-5-[3-[2-[(2R,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy-2,3-dihydro-1H-inden-5-yl]pyrazol-1-yl]-1,3,4-thiadiazole is sourced from PubChem (CID 59441467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).