tert-butyl (2S,3R)-2-fluoro-3-[[5-[2-(methoxymethoxy)-4-(1H-pyrazol-4-yl)phenyl]-1,3,4-thiadiazol-2-yl]-methylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate

C26H33FN6O4S — CID 167368788

IUPACtert-butyl (2S,3R)-2-fluoro-3-[[5-[2-(methoxymethoxy)-4-(1H-pyrazol-4-yl)phenyl]-1,3,4-thiadiazol-2-yl]-methylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCOCOc1cc(-c2cn[nH]c2)ccc1-c1nnc(N(C)[C@@H]2CC3CCC([C@@H]2F)N3C(=O)OC(C)(C)C)s1
InChIInChI=1S/C26H33FN6O4S/c1-26(2,3)37-25(34)33-17-7-9-19(33)22(27)20(11-17)32(4)24-31-30-23(38-24)18-8-6-15(16-12-28-29-13-16)10-21(18)36-14-35-5/h6,8,10,12-13,17,19-20,22H,7,9,11,14H2,1-5H3,(H,28,29)/t17?,19?,20-,22+/m1/s1
InChIKeyFCCFJTVGXDKBFQ-RURQWIPHSA-N
MW544.65 g/mol
LogP4.89
Rot. Bonds7

About tert-butyl (2S,3R)-2-fluoro-3-[[5-[2-(methoxymethoxy)-4-(1H-pyrazol-4-yl)phenyl]-1,3,4-thiadiazol-2-yl]-methylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate

tert-butyl (2S,3R)-2-fluoro-3-[[5-[2-(methoxymethoxy)-4-(1H-pyrazol-4-yl)phenyl]-1,3,4-thiadiazol-2-yl]-methylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 167368788) has the molecular formula C26H33FN6O4S and a molecular weight of 544.65 g/mol. Its IUPAC name is tert-butyl (2S,3R)-2-fluoro-3-[[5-[2-(methoxymethoxy)-4-(1H-pyrazol-4-yl)phenyl]-1,3,4-thiadiazol-2-yl]-methylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,3R)-2-fluoro-3-[[5-[2-(methoxymethoxy)-4-(1H-pyrazol-4-yl)phenyl]-1,3,4-thiadiazol-2-yl]-methylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID167368788
Molecular FormulaC26H33FN6O4S
Molecular Weight544.65 g/mol
Exact Mass544.23
IUPAC Nametert-butyl (2S,3R)-2-fluoro-3-[[5-[2-(methoxymethoxy)-4-(1H-pyrazol-4-yl)phenyl]-1,3,4-thiadiazol-2-yl]-methylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCOCOc1cc(-c2cn[nH]c2)ccc1-c1nnc(N(C)[C@@H]2CC3CCC([C@@H]2F)N3C(=O)OC(C)(C)C)s1
InChIInChI=1S/C26H33FN6O4S/c1-26(2,3)37-25(34)33-17-7-9-19(33)22(27)20(11-17)32(4)24-31-30-23(38-24)18-8-6-15(16-12-28-29-13-16)10-21(18)36-14-35-5/h6,8,10,12-13,17,19-20,22H,7,9,11,14H2,1-5H3,(H,28,29)/t17?,19?,20-,22+/m1/s1
InChIKeyFCCFJTVGXDKBFQ-RURQWIPHSA-N
XLogP4.89
TPSA105.70 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.65
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3R)-2-fluoro-3-[[5-[2-(methoxymethoxy)-4-(1H-pyrazol-4-yl)phenyl]-1,3,4-thiadiazol-2-yl]-methylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl (2S,3R)-2-fluoro-3-[[5-[2-(methoxymethoxy)-4-(1H-pyrazol-4-yl)phenyl]-1,3,4-thiadiazol-2-yl]-methylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 167368788) is tert-butyl (2S,3R)-2-fluoro-3-[[5-[2-(methoxymethoxy)-4-(1H-pyrazol-4-yl)phenyl]-1,3,4-thiadiazol-2-yl]-methylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for tert-butyl (2S,3R)-2-fluoro-3-[[5-[2-(methoxymethoxy)-4-(1H-pyrazol-4-yl)phenyl]-1,3,4-thiadiazol-2-yl]-methylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl (2S,3R)-2-fluoro-3-[[5-[2-(methoxymethoxy)-4-(1H-pyrazol-4-yl)phenyl]-1,3,4-thiadiazol-2-yl]-methylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate is COCOc1cc(-c2cn[nH]c2)ccc1-c1nnc(N(C)[C@@H]2CC3CCC([C@@H]2F)N3C(=O)OC(C)(C)C)s1.
What is the InChIKey of tert-butyl (2S,3R)-2-fluoro-3-[[5-[2-(methoxymethoxy)-4-(1H-pyrazol-4-yl)phenyl]-1,3,4-thiadiazol-2-yl]-methylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is FCCFJTVGXDKBFQ-RURQWIPHSA-N. The full InChI is InChI=1S/C26H33FN6O4S/c1-26(2,3)37-25(34)33-17-7-9-19(33)22(27)20(11-17)32(4)24-31-30-23(38-24)18-8-6-15(16-12-28-29-13-16)10-21(18)36-14-35-5/h6,8,10,12-13,17,19-20,22H,7,9,11,14H2,1-5H3,(H,28,29)/t17?,19?,20-,22+/m1/s1.
What are the key properties of tert-butyl (2S,3R)-2-fluoro-3-[[5-[2-(methoxymethoxy)-4-(1H-pyrazol-4-yl)phenyl]-1,3,4-thiadiazol-2-yl]-methylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl (2S,3R)-2-fluoro-3-[[5-[2-(methoxymethoxy)-4-(1H-pyrazol-4-yl)phenyl]-1,3,4-thiadiazol-2-yl]-methylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 544.65 g/mol, XLogP of 4.89, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,3R)-2-fluoro-3-[[5-[2-(methoxymethoxy)-4-(1H-pyrazol-4-yl)phenyl]-1,3,4-thiadiazol-2-yl]-methylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 167368788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).