2-[5-[(6,7-difluoro-8-azabicyclo[3.2.1]octan-3-yl)oxy]-1,3,4-thiadiazol-2-yl]-5-(3-methylpyrazol-1-yl)phenol

C19H19F2N5O2S — CID 164983322

IUPAC2-[5-[(6,7-difluoro-8-azabicyclo[3.2.1]octan-3-yl)oxy]-1,3,4-thiadiazol-2-yl]-5-(3-methylpyrazol-1-yl)phenol
SMILESCc1ccn(-c2ccc(-c3nnc(OC4CC5NC(C4)C(F)C5F)s3)c(O)c2)n1
InChIInChI=1S/C19H19F2N5O2S/c1-9-4-5-26(25-9)10-2-3-12(15(27)6-10)18-23-24-19(29-18)28-11-7-13-16(20)17(21)14(8-11)22-13/h2-6,11,13-14,16-17,22,27H,7-8H2,1H3
InChIKeyFUMASOIUHAUOLK-UHFFFAOYSA-N
MW419.46 g/mol
LogP2.96
Rot. Bonds4

About 2-[5-[(6,7-difluoro-8-azabicyclo[3.2.1]octan-3-yl)oxy]-1,3,4-thiadiazol-2-yl]-5-(3-methylpyrazol-1-yl)phenol

2-[5-[(6,7-difluoro-8-azabicyclo[3.2.1]octan-3-yl)oxy]-1,3,4-thiadiazol-2-yl]-5-(3-methylpyrazol-1-yl)phenol (PubChem CID 164983322) has the molecular formula C19H19F2N5O2S and a molecular weight of 419.46 g/mol. Its IUPAC name is 2-[5-[(6,7-difluoro-8-azabicyclo[3.2.1]octan-3-yl)oxy]-1,3,4-thiadiazol-2-yl]-5-(3-methylpyrazol-1-yl)phenol.

Molecular Properties

Compound Name2-[5-[(6,7-difluoro-8-azabicyclo[3.2.1]octan-3-yl)oxy]-1,3,4-thiadiazol-2-yl]-5-(3-methylpyrazol-1-yl)phenol
PubChem CID164983322
Molecular FormulaC19H19F2N5O2S
Molecular Weight419.46 g/mol
Exact Mass419.12
IUPAC Name2-[5-[(6,7-difluoro-8-azabicyclo[3.2.1]octan-3-yl)oxy]-1,3,4-thiadiazol-2-yl]-5-(3-methylpyrazol-1-yl)phenol
SMILESCc1ccn(-c2ccc(-c3nnc(OC4CC5NC(C4)C(F)C5F)s3)c(O)c2)n1
InChIInChI=1S/C19H19F2N5O2S/c1-9-4-5-26(25-9)10-2-3-12(15(27)6-10)18-23-24-19(29-18)28-11-7-13-16(20)17(21)14(8-11)22-13/h2-6,11,13-14,16-17,22,27H,7-8H2,1H3
InChIKeyFUMASOIUHAUOLK-UHFFFAOYSA-N
XLogP2.96
TPSA85.09 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.46
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[(6,7-difluoro-8-azabicyclo[3.2.1]octan-3-yl)oxy]-1,3,4-thiadiazol-2-yl]-5-(3-methylpyrazol-1-yl)phenol?
The IUPAC name of 2-[5-[(6,7-difluoro-8-azabicyclo[3.2.1]octan-3-yl)oxy]-1,3,4-thiadiazol-2-yl]-5-(3-methylpyrazol-1-yl)phenol (CID 164983322) is 2-[5-[(6,7-difluoro-8-azabicyclo[3.2.1]octan-3-yl)oxy]-1,3,4-thiadiazol-2-yl]-5-(3-methylpyrazol-1-yl)phenol.
What is the SMILES notation for 2-[5-[(6,7-difluoro-8-azabicyclo[3.2.1]octan-3-yl)oxy]-1,3,4-thiadiazol-2-yl]-5-(3-methylpyrazol-1-yl)phenol?
The canonical SMILES for 2-[5-[(6,7-difluoro-8-azabicyclo[3.2.1]octan-3-yl)oxy]-1,3,4-thiadiazol-2-yl]-5-(3-methylpyrazol-1-yl)phenol is Cc1ccn(-c2ccc(-c3nnc(OC4CC5NC(C4)C(F)C5F)s3)c(O)c2)n1.
What is the InChIKey of 2-[5-[(6,7-difluoro-8-azabicyclo[3.2.1]octan-3-yl)oxy]-1,3,4-thiadiazol-2-yl]-5-(3-methylpyrazol-1-yl)phenol?
The InChIKey is FUMASOIUHAUOLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F2N5O2S/c1-9-4-5-26(25-9)10-2-3-12(15(27)6-10)18-23-24-19(29-18)28-11-7-13-16(20)17(21)14(8-11)22-13/h2-6,11,13-14,16-17,22,27H,7-8H2,1H3.
What are the key properties of 2-[5-[(6,7-difluoro-8-azabicyclo[3.2.1]octan-3-yl)oxy]-1,3,4-thiadiazol-2-yl]-5-(3-methylpyrazol-1-yl)phenol?
2-[5-[(6,7-difluoro-8-azabicyclo[3.2.1]octan-3-yl)oxy]-1,3,4-thiadiazol-2-yl]-5-(3-methylpyrazol-1-yl)phenol has a molecular weight of 419.46 g/mol, XLogP of 2.96, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(6,7-difluoro-8-azabicyclo[3.2.1]octan-3-yl)oxy]-1,3,4-thiadiazol-2-yl]-5-(3-methylpyrazol-1-yl)phenol is sourced from PubChem (CID 164983322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).