2-[5-[[(1R,2R,3S,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,3,4-thiadiazol-2-yl]-5-(1-methylpyrazol-4-yl)phenol

C21H25FN6OS — CID 154676227

IUPAC2-[5-[[(1R,2R,3S,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,3,4-thiadiazol-2-yl]-5-(1-methylpyrazol-4-yl)phenol
SMILESCN(c1nnc(-c2ccc(-c3cnn(C)c3)cc2O)s1)[C@H]1C[C@@H]2CCC[C@@H](N2)[C@H]1F
InChIInChI=1S/C21H25FN6OS/c1-27-11-13(10-23-27)12-6-7-15(18(29)8-12)20-25-26-21(30-20)28(2)17-9-14-4-3-5-16(24-14)19(17)22/h6-8,10-11,14,16-17,19,24,29H,3-5,9H2,1-2H3/t14-,16+,17-,19+/m0/s1
InChIKeyZUJANJQKUQHEOS-LKCYJCQHSA-N
MW428.54 g/mol
LogP3.37
Rot. Bonds4

About 2-[5-[[(1R,2R,3S,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,3,4-thiadiazol-2-yl]-5-(1-methylpyrazol-4-yl)phenol

2-[5-[[(1R,2R,3S,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,3,4-thiadiazol-2-yl]-5-(1-methylpyrazol-4-yl)phenol (PubChem CID 154676227) has the molecular formula C21H25FN6OS and a molecular weight of 428.54 g/mol. Its IUPAC name is 2-[5-[[(1R,2R,3S,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,3,4-thiadiazol-2-yl]-5-(1-methylpyrazol-4-yl)phenol.

Molecular Properties

Compound Name2-[5-[[(1R,2R,3S,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,3,4-thiadiazol-2-yl]-5-(1-methylpyrazol-4-yl)phenol
PubChem CID154676227
Molecular FormulaC21H25FN6OS
Molecular Weight428.54 g/mol
Exact Mass428.18
IUPAC Name2-[5-[[(1R,2R,3S,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,3,4-thiadiazol-2-yl]-5-(1-methylpyrazol-4-yl)phenol
SMILESCN(c1nnc(-c2ccc(-c3cnn(C)c3)cc2O)s1)[C@H]1C[C@@H]2CCC[C@@H](N2)[C@H]1F
InChIInChI=1S/C21H25FN6OS/c1-27-11-13(10-23-27)12-6-7-15(18(29)8-12)20-25-26-21(30-20)28(2)17-9-14-4-3-5-16(24-14)19(17)22/h6-8,10-11,14,16-17,19,24,29H,3-5,9H2,1-2H3/t14-,16+,17-,19+/m0/s1
InChIKeyZUJANJQKUQHEOS-LKCYJCQHSA-N
XLogP3.37
TPSA79.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.54
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[5-[[(1R,2R,3S,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,3,4-thiadiazol-2-yl]-5-(1-methylpyrazol-4-yl)phenol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[[(1R,2R,3S,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,3,4-thiadiazol-2-yl]-5-(1-methylpyrazol-4-yl)phenol?
The IUPAC name of 2-[5-[[(1R,2R,3S,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,3,4-thiadiazol-2-yl]-5-(1-methylpyrazol-4-yl)phenol (CID 154676227) is 2-[5-[[(1R,2R,3S,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,3,4-thiadiazol-2-yl]-5-(1-methylpyrazol-4-yl)phenol.
What is the SMILES notation for 2-[5-[[(1R,2R,3S,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,3,4-thiadiazol-2-yl]-5-(1-methylpyrazol-4-yl)phenol?
The canonical SMILES for 2-[5-[[(1R,2R,3S,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,3,4-thiadiazol-2-yl]-5-(1-methylpyrazol-4-yl)phenol is CN(c1nnc(-c2ccc(-c3cnn(C)c3)cc2O)s1)[C@H]1C[C@@H]2CCC[C@@H](N2)[C@H]1F.
What is the InChIKey of 2-[5-[[(1R,2R,3S,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,3,4-thiadiazol-2-yl]-5-(1-methylpyrazol-4-yl)phenol?
The InChIKey is ZUJANJQKUQHEOS-LKCYJCQHSA-N. The full InChI is InChI=1S/C21H25FN6OS/c1-27-11-13(10-23-27)12-6-7-15(18(29)8-12)20-25-26-21(30-20)28(2)17-9-14-4-3-5-16(24-14)19(17)22/h6-8,10-11,14,16-17,19,24,29H,3-5,9H2,1-2H3/t14-,16+,17-,19+/m0/s1.
What are the key properties of 2-[5-[[(1R,2R,3S,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,3,4-thiadiazol-2-yl]-5-(1-methylpyrazol-4-yl)phenol?
2-[5-[[(1R,2R,3S,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,3,4-thiadiazol-2-yl]-5-(1-methylpyrazol-4-yl)phenol has a molecular weight of 428.54 g/mol, XLogP of 3.37, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[(1R,2R,3S,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,3,4-thiadiazol-2-yl]-5-(1-methylpyrazol-4-yl)phenol is sourced from PubChem (CID 154676227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).