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

C19H17F2N5O2S — CID 167368713

IUPAC2-[5-[(6,7-difluoro-8-azabicyclo[3.2.1]oct-6-en-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/C19H17F2N5O2S/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/h2-6,11,13-14,22,27H,7-8H2,1H3
InChIKeyRQAJDEQKRMSSIH-UHFFFAOYSA-N
MW417.44 g/mol
LogP3.44
Rot. Bonds4

About 2-[5-[(6,7-difluoro-8-azabicyclo[3.2.1]oct-6-en-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]oct-6-en-3-yl)oxy]-1,3,4-thiadiazol-2-yl]-5-(3-methylpyrazol-1-yl)phenol (PubChem CID 167368713) has the molecular formula C19H17F2N5O2S and a molecular weight of 417.44 g/mol. Its IUPAC name is 2-[5-[(6,7-difluoro-8-azabicyclo[3.2.1]oct-6-en-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]oct-6-en-3-yl)oxy]-1,3,4-thiadiazol-2-yl]-5-(3-methylpyrazol-1-yl)phenol
PubChem CID167368713
Molecular FormulaC19H17F2N5O2S
Molecular Weight417.44 g/mol
Exact Mass417.11
IUPAC Name2-[5-[(6,7-difluoro-8-azabicyclo[3.2.1]oct-6-en-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/C19H17F2N5O2S/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/h2-6,11,13-14,22,27H,7-8H2,1H3
InChIKeyRQAJDEQKRMSSIH-UHFFFAOYSA-N
XLogP3.44
TPSA85.09 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.44
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[5-[(6,7-difluoro-8-azabicyclo[3.2.1]oct-6-en-3-yl)oxy]-1,3,4-thiadiazol-2-yl]-5-(3-methylpyrazol-1-yl)phenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(6,7-difluoro-8-azabicyclo[3.2.1]oct-6-en-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]oct-6-en-3-yl)oxy]-1,3,4-thiadiazol-2-yl]-5-(3-methylpyrazol-1-yl)phenol (CID 167368713) is 2-[5-[(6,7-difluoro-8-azabicyclo[3.2.1]oct-6-en-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]oct-6-en-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]oct-6-en-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]oct-6-en-3-yl)oxy]-1,3,4-thiadiazol-2-yl]-5-(3-methylpyrazol-1-yl)phenol?
The InChIKey is RQAJDEQKRMSSIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F2N5O2S/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/h2-6,11,13-14,22,27H,7-8H2,1H3.
What are the key properties of 2-[5-[(6,7-difluoro-8-azabicyclo[3.2.1]oct-6-en-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]oct-6-en-3-yl)oxy]-1,3,4-thiadiazol-2-yl]-5-(3-methylpyrazol-1-yl)phenol has a molecular weight of 417.44 g/mol, XLogP of 3.44, 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]oct-6-en-3-yl)oxy]-1,3,4-thiadiazol-2-yl]-5-(3-methylpyrazol-1-yl)phenol is sourced from PubChem (CID 167368713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).