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

C20H22F2N6OS — CID 162656977

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-(1-methylpyrazol-4-yl)phenol
SMILESCN(c1nnc(-c2cc(F)c(-c3cnn(C)c3)cc2O)s1)[C@@H]1C[C@H]2CC[C@H](N2)[C@@H]1F
InChIInChI=1S/C20H22F2N6OS/c1-27-9-10(8-23-27)12-7-17(29)13(6-14(12)21)19-25-26-20(30-19)28(2)16-5-11-3-4-15(24-11)18(16)22/h6-9,11,15-16,18,24,29H,3-5H2,1-2H3/t11-,15+,16-,18+/m1/s1
InChIKeyISBBRAKCLHVMQL-AKDPKCQSSA-N
MW432.50 g/mol
LogP3.12
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-(1-methylpyrazol-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-(1-methylpyrazol-4-yl)phenol (PubChem CID 162656977) has the molecular formula C20H22F2N6OS and a molecular weight of 432.50 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-(1-methylpyrazol-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-(1-methylpyrazol-4-yl)phenol
PubChem CID162656977
Molecular FormulaC20H22F2N6OS
Molecular Weight432.50 g/mol
Exact Mass432.15
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-(1-methylpyrazol-4-yl)phenol
SMILESCN(c1nnc(-c2cc(F)c(-c3cnn(C)c3)cc2O)s1)[C@@H]1C[C@H]2CC[C@H](N2)[C@@H]1F
InChIInChI=1S/C20H22F2N6OS/c1-27-9-10(8-23-27)12-7-17(29)13(6-14(12)21)19-25-26-20(30-19)28(2)16-5-11-3-4-15(24-11)18(16)22/h6-9,11,15-16,18,24,29H,3-5H2,1-2H3/t11-,15+,16-,18+/m1/s1
InChIKeyISBBRAKCLHVMQL-AKDPKCQSSA-N
XLogP3.12
TPSA79.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.50
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-(1-methylpyrazol-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
2-[6-[[(1R,2S,3S,5S)-2-fluoro-1-methyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-5-(1-methylpyrazol-4-yl)phenol
CID 162644974
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-(1-methyl-1H-pyrazol-4-yl)phenyl)-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,4-thiadiazol-2-amine
CID 86727133
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
2-(5-(2,7-Diazaspiro[3.5]nonan-2-yl)-1,3,4-thiadiazol-2-yl)-3-fluoro-5-(1H-pyrazol-4-yl)phenol
CID 136341348
2-[5-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-1,3,4-thiadiazol-2-yl]-3-fluoro-5-(1H-pyrazol-4-yl)phenol
CID 136611492

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-(1-methylpyrazol-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-(1-methylpyrazol-4-yl)phenol (CID 162656977) 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-(1-methylpyrazol-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-(1-methylpyrazol-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-(1-methylpyrazol-4-yl)phenol is CN(c1nnc(-c2cc(F)c(-c3cnn(C)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-(1-methylpyrazol-4-yl)phenol?
The InChIKey is ISBBRAKCLHVMQL-AKDPKCQSSA-N. The full InChI is InChI=1S/C20H22F2N6OS/c1-27-9-10(8-23-27)12-7-17(29)13(6-14(12)21)19-25-26-20(30-19)28(2)16-5-11-3-4-15(24-11)18(16)22/h6-9,11,15-16,18,24,29H,3-5H2,1-2H3/t11-,15+,16-,18+/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-(1-methylpyrazol-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-(1-methylpyrazol-4-yl)phenol has a molecular weight of 432.50 g/mol, XLogP of 3.12, 4 rotatable bonds, 2 hydrogen bond donors, and 8 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-(1-methylpyrazol-4-yl)phenol is sourced from PubChem (CID 162656977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).