2-[5-[[(1S,2S,3R,5R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,3,4-thiadiazol-2-yl]-5-[1-(fluoromethyl)pyrazol-4-yl]phenol

C20H22F2N6OS — CID 162668774

IUPAC2-[5-[[(1S,2S,3R,5R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,3,4-thiadiazol-2-yl]-5-[1-(fluoromethyl)pyrazol-4-yl]phenol
SMILESCN(c1nnc(-c2ccc(-c3cnn(CF)c3)cc2O)s1)[C@@H]1C[C@H]2CC[C@H](N2)[C@@H]1F
InChIInChI=1S/C20H22F2N6OS/c1-27(16-7-13-3-5-15(24-13)18(16)22)20-26-25-19(30-20)14-4-2-11(6-17(14)29)12-8-23-28(9-12)10-21/h2,4,6,8-9,13,15-16,18,24,29H,3,5,7,10H2,1H3/t13-,15+,16-,18+/m1/s1
InChIKeyFDRQYVSOFHVVAR-VUNQQRPYSA-N
MW432.50 g/mol
LogP3.37
Rot. Bonds5

About 2-[5-[[(1S,2S,3R,5R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,3,4-thiadiazol-2-yl]-5-[1-(fluoromethyl)pyrazol-4-yl]phenol

2-[5-[[(1S,2S,3R,5R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,3,4-thiadiazol-2-yl]-5-[1-(fluoromethyl)pyrazol-4-yl]phenol (PubChem CID 162668774) has the molecular formula C20H22F2N6OS and a molecular weight of 432.50 g/mol. Its IUPAC name is 2-[5-[[(1S,2S,3R,5R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,3,4-thiadiazol-2-yl]-5-[1-(fluoromethyl)pyrazol-4-yl]phenol.

Molecular Properties

Compound Name2-[5-[[(1S,2S,3R,5R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,3,4-thiadiazol-2-yl]-5-[1-(fluoromethyl)pyrazol-4-yl]phenol
PubChem CID162668774
Molecular FormulaC20H22F2N6OS
Molecular Weight432.50 g/mol
Exact Mass432.15
IUPAC Name2-[5-[[(1S,2S,3R,5R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,3,4-thiadiazol-2-yl]-5-[1-(fluoromethyl)pyrazol-4-yl]phenol
SMILESCN(c1nnc(-c2ccc(-c3cnn(CF)c3)cc2O)s1)[C@@H]1C[C@H]2CC[C@H](N2)[C@@H]1F
InChIInChI=1S/C20H22F2N6OS/c1-27(16-7-13-3-5-15(24-13)18(16)22)20-26-25-19(30-20)14-4-2-11(6-17(14)29)12-8-23-28(9-12)10-21/h2,4,6,8-9,13,15-16,18,24,29H,3,5,7,10H2,1H3/t13-,15+,16-,18+/m1/s1
InChIKeyFDRQYVSOFHVVAR-VUNQQRPYSA-N
XLogP3.37
TPSA79.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.50
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[5-[[(1S,2S,3R,5R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,3,4-thiadiazol-2-yl]-5-[1-(fluoromethyl)pyrazol-4-yl]phenol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[[(1S,2S,3R,5R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,3,4-thiadiazol-2-yl]-5-[1-(fluoromethyl)pyrazol-4-yl]phenol?
The IUPAC name of 2-[5-[[(1S,2S,3R,5R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,3,4-thiadiazol-2-yl]-5-[1-(fluoromethyl)pyrazol-4-yl]phenol (CID 162668774) is 2-[5-[[(1S,2S,3R,5R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,3,4-thiadiazol-2-yl]-5-[1-(fluoromethyl)pyrazol-4-yl]phenol.
What is the SMILES notation for 2-[5-[[(1S,2S,3R,5R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,3,4-thiadiazol-2-yl]-5-[1-(fluoromethyl)pyrazol-4-yl]phenol?
The canonical SMILES for 2-[5-[[(1S,2S,3R,5R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,3,4-thiadiazol-2-yl]-5-[1-(fluoromethyl)pyrazol-4-yl]phenol is CN(c1nnc(-c2ccc(-c3cnn(CF)c3)cc2O)s1)[C@@H]1C[C@H]2CC[C@H](N2)[C@@H]1F.
What is the InChIKey of 2-[5-[[(1S,2S,3R,5R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,3,4-thiadiazol-2-yl]-5-[1-(fluoromethyl)pyrazol-4-yl]phenol?
The InChIKey is FDRQYVSOFHVVAR-VUNQQRPYSA-N. The full InChI is InChI=1S/C20H22F2N6OS/c1-27(16-7-13-3-5-15(24-13)18(16)22)20-26-25-19(30-20)14-4-2-11(6-17(14)29)12-8-23-28(9-12)10-21/h2,4,6,8-9,13,15-16,18,24,29H,3,5,7,10H2,1H3/t13-,15+,16-,18+/m1/s1.
What are the key properties of 2-[5-[[(1S,2S,3R,5R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,3,4-thiadiazol-2-yl]-5-[1-(fluoromethyl)pyrazol-4-yl]phenol?
2-[5-[[(1S,2S,3R,5R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,3,4-thiadiazol-2-yl]-5-[1-(fluoromethyl)pyrazol-4-yl]phenol has a molecular weight of 432.50 g/mol, XLogP of 3.37, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[(1S,2S,3R,5R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,3,4-thiadiazol-2-yl]-5-[1-(fluoromethyl)pyrazol-4-yl]phenol is sourced from PubChem (CID 162668774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).