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

C19H20F2N6OS — CID 154676220

IUPAC4-fluoro-2-[5-[[(1S,2S,3R,5R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,3,4-thiadiazol-2-yl]-5-(1H-pyrazol-4-yl)phenol
SMILESCN(c1nnc(-c2cc(F)c(-c3cn[nH]c3)cc2O)s1)[C@@H]1C[C@H]2CC[C@H](N2)[C@@H]1F
InChIInChI=1S/C19H20F2N6OS/c1-27(15-4-10-2-3-14(24-10)17(15)21)19-26-25-18(29-19)12-5-13(20)11(6-16(12)28)9-7-22-23-8-9/h5-8,10,14-15,17,24,28H,2-4H2,1H3,(H,22,23)/t10-,14+,15-,17+/m1/s1
InChIKeyGQYYAELXNNGQIS-VWPGPWOISA-N
MW418.47 g/mol
LogP3.11
Rot. Bonds4

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

4-fluoro-2-[5-[[(1S,2S,3R,5R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,3,4-thiadiazol-2-yl]-5-(1H-pyrazol-4-yl)phenol (PubChem CID 154676220) has the molecular formula C19H20F2N6OS and a molecular weight of 418.47 g/mol. Its IUPAC name is 4-fluoro-2-[5-[[(1S,2S,3R,5R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,3,4-thiadiazol-2-yl]-5-(1H-pyrazol-4-yl)phenol.

Molecular Properties

Compound Name4-fluoro-2-[5-[[(1S,2S,3R,5R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,3,4-thiadiazol-2-yl]-5-(1H-pyrazol-4-yl)phenol
PubChem CID154676220
Molecular FormulaC19H20F2N6OS
Molecular Weight418.47 g/mol
Exact Mass418.14
IUPAC Name4-fluoro-2-[5-[[(1S,2S,3R,5R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,3,4-thiadiazol-2-yl]-5-(1H-pyrazol-4-yl)phenol
SMILESCN(c1nnc(-c2cc(F)c(-c3cn[nH]c3)cc2O)s1)[C@@H]1C[C@H]2CC[C@H](N2)[C@@H]1F
InChIInChI=1S/C19H20F2N6OS/c1-27(15-4-10-2-3-14(24-10)17(15)21)19-26-25-18(29-19)12-5-13(20)11(6-16(12)28)9-7-22-23-8-9/h5-8,10,14-15,17,24,28H,2-4H2,1H3,(H,22,23)/t10-,14+,15-,17+/m1/s1
InChIKeyGQYYAELXNNGQIS-VWPGPWOISA-N
XLogP3.11
TPSA89.96 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.47
LogP ≤ 53.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

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Related Compounds

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-methylpyrazol-4-yl)phenol
CID 154676221
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
2-[5-[[(1S,2S,3R,5R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,3,4-thiadiazol-2-yl]-5-(1H-pyrazol-4-yl)phenol
CID 155047490
4-fluoro-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-methylpyrazol-4-yl)phenol
CID 162656977
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
5-[2-methoxy-4-(1H-pyrazol-4-yl)phenyl]-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,4-thiadiazol-2-amine
CID 90282441
3,4-Difluoro-2-(5-(methyl(2,2,6,6-tetramethylpiperidin-4-yl)amino)-1,3,4-thiadiazol-2-yl)-5-(1H-pyrazol-4-yl)phenol
CID 136242969
2-(5-(Methyl(2,2,6,6-tetramethylpiperidin-4-yl)amino)-1,3,4-thiadiazol-2-yl)-5-(1-methyl-1H-pyrazol-4-yl)phenol
CID 136341338
3-fluoro-2-[5-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,3,4-thiadiazol-2-yl]-5-(1H-pyrazol-4-yl)phenol
CID 136611482
2-[5-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,3,4-thiadiazol-2-yl]-5-(1H-pyrazol-4-yl)phenol
CID 136611498
3-Chloro-2-[5-[methyl(2,2,6,6-tetramethyl-4-piperidinyl)amino]-1,3,4-thiadiazol-2-yl]-5-(1H-pyrazol-4-yl)phenol
CID 136611508
5-(2-Fluoro-6-methoxy-4-(1H-pyrazol-4-yl)phenyl)-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,4-thiadiazol-2-amine
CID 86727158

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-[5-[[(1S,2S,3R,5R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,3,4-thiadiazol-2-yl]-5-(1H-pyrazol-4-yl)phenol?
The IUPAC name of 4-fluoro-2-[5-[[(1S,2S,3R,5R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,3,4-thiadiazol-2-yl]-5-(1H-pyrazol-4-yl)phenol (CID 154676220) is 4-fluoro-2-[5-[[(1S,2S,3R,5R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,3,4-thiadiazol-2-yl]-5-(1H-pyrazol-4-yl)phenol.
What is the SMILES notation for 4-fluoro-2-[5-[[(1S,2S,3R,5R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,3,4-thiadiazol-2-yl]-5-(1H-pyrazol-4-yl)phenol?
The canonical SMILES for 4-fluoro-2-[5-[[(1S,2S,3R,5R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,3,4-thiadiazol-2-yl]-5-(1H-pyrazol-4-yl)phenol is CN(c1nnc(-c2cc(F)c(-c3cn[nH]c3)cc2O)s1)[C@@H]1C[C@H]2CC[C@H](N2)[C@@H]1F.
What is the InChIKey of 4-fluoro-2-[5-[[(1S,2S,3R,5R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,3,4-thiadiazol-2-yl]-5-(1H-pyrazol-4-yl)phenol?
The InChIKey is GQYYAELXNNGQIS-VWPGPWOISA-N. The full InChI is InChI=1S/C19H20F2N6OS/c1-27(15-4-10-2-3-14(24-10)17(15)21)19-26-25-18(29-19)12-5-13(20)11(6-16(12)28)9-7-22-23-8-9/h5-8,10,14-15,17,24,28H,2-4H2,1H3,(H,22,23)/t10-,14+,15-,17+/m1/s1.
What are the key properties of 4-fluoro-2-[5-[[(1S,2S,3R,5R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,3,4-thiadiazol-2-yl]-5-(1H-pyrazol-4-yl)phenol?
4-fluoro-2-[5-[[(1S,2S,3R,5R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,3,4-thiadiazol-2-yl]-5-(1H-pyrazol-4-yl)phenol has a molecular weight of 418.47 g/mol, XLogP of 3.11, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-[5-[[(1S,2S,3R,5R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,3,4-thiadiazol-2-yl]-5-(1H-pyrazol-4-yl)phenol is sourced from PubChem (CID 154676220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).