3-[5-chloro-2-fluoro-4-[5-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-1,3,4-thiadiazol-2-yl]phenoxy]-2-methylpropan-1-ol

C20H15ClF4N4O2S — CID 91357143

IUPAC3-[5-chloro-2-fluoro-4-[5-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-1,3,4-thiadiazol-2-yl]phenoxy]-2-methylpropan-1-ol
SMILESCC(CO)COc1cc(Cl)c(-c2nnc(-c3cn4cc(C(F)(F)F)ccc4n3)s2)cc1F
InChIInChI=1S/C20H15ClF4N4O2S/c1-10(8-30)9-31-16-5-13(21)12(4-14(16)22)18-27-28-19(32-18)15-7-29-6-11(20(23,24)25)2-3-17(29)26-15/h2-7,10,30H,8-9H2,1H3
InChIKeyDOSDKFLGQPWOGP-UHFFFAOYSA-N
MW486.88 g/mol
LogP5.34
Rot. Bonds6

About 3-[5-chloro-2-fluoro-4-[5-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-1,3,4-thiadiazol-2-yl]phenoxy]-2-methylpropan-1-ol

3-[5-chloro-2-fluoro-4-[5-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-1,3,4-thiadiazol-2-yl]phenoxy]-2-methylpropan-1-ol (PubChem CID 91357143) has the molecular formula C20H15ClF4N4O2S and a molecular weight of 486.88 g/mol. Its IUPAC name is 3-[5-chloro-2-fluoro-4-[5-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-1,3,4-thiadiazol-2-yl]phenoxy]-2-methylpropan-1-ol.

Molecular Properties

Compound Name3-[5-chloro-2-fluoro-4-[5-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-1,3,4-thiadiazol-2-yl]phenoxy]-2-methylpropan-1-ol
PubChem CID91357143
Molecular FormulaC20H15ClF4N4O2S
Molecular Weight486.88 g/mol
Exact Mass486.05
IUPAC Name3-[5-chloro-2-fluoro-4-[5-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-1,3,4-thiadiazol-2-yl]phenoxy]-2-methylpropan-1-ol
SMILESCC(CO)COc1cc(Cl)c(-c2nnc(-c3cn4cc(C(F)(F)F)ccc4n3)s2)cc1F
InChIInChI=1S/C20H15ClF4N4O2S/c1-10(8-30)9-31-16-5-13(21)12(4-14(16)22)18-27-28-19(32-18)15-7-29-6-11(20(23,24)25)2-3-17(29)26-15/h2-7,10,30H,8-9H2,1H3
InChIKeyDOSDKFLGQPWOGP-UHFFFAOYSA-N
XLogP5.34
TPSA72.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.88
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-[5-chloro-2-fluoro-4-[5-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-1,3,4-thiadiazol-2-yl]phenoxy]-2-methylpropan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[5-chloro-2-fluoro-4-[5-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-1,3,4-thiadiazol-2-yl]phenoxy]-2-methylpropan-1-ol?
The IUPAC name of 3-[5-chloro-2-fluoro-4-[5-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-1,3,4-thiadiazol-2-yl]phenoxy]-2-methylpropan-1-ol (CID 91357143) is 3-[5-chloro-2-fluoro-4-[5-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-1,3,4-thiadiazol-2-yl]phenoxy]-2-methylpropan-1-ol.
What is the SMILES notation for 3-[5-chloro-2-fluoro-4-[5-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-1,3,4-thiadiazol-2-yl]phenoxy]-2-methylpropan-1-ol?
The canonical SMILES for 3-[5-chloro-2-fluoro-4-[5-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-1,3,4-thiadiazol-2-yl]phenoxy]-2-methylpropan-1-ol is CC(CO)COc1cc(Cl)c(-c2nnc(-c3cn4cc(C(F)(F)F)ccc4n3)s2)cc1F.
What is the InChIKey of 3-[5-chloro-2-fluoro-4-[5-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-1,3,4-thiadiazol-2-yl]phenoxy]-2-methylpropan-1-ol?
The InChIKey is DOSDKFLGQPWOGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClF4N4O2S/c1-10(8-30)9-31-16-5-13(21)12(4-14(16)22)18-27-28-19(32-18)15-7-29-6-11(20(23,24)25)2-3-17(29)26-15/h2-7,10,30H,8-9H2,1H3.
What are the key properties of 3-[5-chloro-2-fluoro-4-[5-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-1,3,4-thiadiazol-2-yl]phenoxy]-2-methylpropan-1-ol?
3-[5-chloro-2-fluoro-4-[5-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-1,3,4-thiadiazol-2-yl]phenoxy]-2-methylpropan-1-ol has a molecular weight of 486.88 g/mol, XLogP of 5.34, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-chloro-2-fluoro-4-[5-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-1,3,4-thiadiazol-2-yl]phenoxy]-2-methylpropan-1-ol is sourced from PubChem (CID 91357143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).