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

C19H19F2N5O2S — CID 165008609

IUPAC2-[5-[(6,6-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(OC4CC5CC(F)(F)C(C4)N5)s3)c(O)c2)n1
InChIInChI=1S/C19H19F2N5O2S/c1-10-4-5-26(25-10)12-2-3-14(15(27)7-12)17-23-24-18(29-17)28-13-6-11-9-19(20,21)16(8-13)22-11/h2-5,7,11,13,16,22,27H,6,8-9H2,1H3
InChIKeyJISJVXOEHMXCJU-UHFFFAOYSA-N
MW419.46 g/mol
LogP3.31
Rot. Bonds4

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

2-[5-[(6,6-difluoro-8-azabicyclo[3.2.1]octan-3-yl)oxy]-1,3,4-thiadiazol-2-yl]-5-(3-methylpyrazol-1-yl)phenol (PubChem CID 165008609) has the molecular formula C19H19F2N5O2S and a molecular weight of 419.46 g/mol. Its IUPAC name is 2-[5-[(6,6-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-[(6,6-difluoro-8-azabicyclo[3.2.1]octan-3-yl)oxy]-1,3,4-thiadiazol-2-yl]-5-(3-methylpyrazol-1-yl)phenol
PubChem CID165008609
Molecular FormulaC19H19F2N5O2S
Molecular Weight419.46 g/mol
Exact Mass419.12
IUPAC Name2-[5-[(6,6-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(OC4CC5CC(F)(F)C(C4)N5)s3)c(O)c2)n1
InChIInChI=1S/C19H19F2N5O2S/c1-10-4-5-26(25-10)12-2-3-14(15(27)7-12)17-23-24-18(29-17)28-13-6-11-9-19(20,21)16(8-13)22-11/h2-5,7,11,13,16,22,27H,6,8-9H2,1H3
InChIKeyJISJVXOEHMXCJU-UHFFFAOYSA-N
XLogP3.31
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 ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[(6,6-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-[(6,6-difluoro-8-azabicyclo[3.2.1]octan-3-yl)oxy]-1,3,4-thiadiazol-2-yl]-5-(3-methylpyrazol-1-yl)phenol (CID 165008609) is 2-[5-[(6,6-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-[(6,6-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-[(6,6-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(OC4CC5CC(F)(F)C(C4)N5)s3)c(O)c2)n1.
What is the InChIKey of 2-[5-[(6,6-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 JISJVXOEHMXCJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F2N5O2S/c1-10-4-5-26(25-10)12-2-3-14(15(27)7-12)17-23-24-18(29-17)28-13-6-11-9-19(20,21)16(8-13)22-11/h2-5,7,11,13,16,22,27H,6,8-9H2,1H3.
What are the key properties of 2-[5-[(6,6-difluoro-8-azabicyclo[3.2.1]octan-3-yl)oxy]-1,3,4-thiadiazol-2-yl]-5-(3-methylpyrazol-1-yl)phenol?
2-[5-[(6,6-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 3.31, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(6,6-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 165008609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).