tert-butyl 6-[[4-(1,1-difluoro-2-hydroxyethyl)-1,3-thiazol-2-yl]amino]pyridine-3-carboxylate

C15H17F2N3O3S — CID 144984058

IUPACtert-butyl 6-[[4-(1,1-difluoro-2-hydroxyethyl)-1,3-thiazol-2-yl]amino]pyridine-3-carboxylate
SMILESCC(C)(C)OC(=O)c1ccc(Nc2nc(C(F)(F)CO)cs2)nc1
InChIInChI=1S/C15H17F2N3O3S/c1-14(2,3)23-12(22)9-4-5-11(18-6-9)20-13-19-10(7-24-13)15(16,17)8-21/h4-7,21H,8H2,1-3H3,(H,18,19,20)
InChIKeySAJQUELZBIRHQS-UHFFFAOYSA-N
MW357.38 g/mol
LogP3.32
Rot. Bonds5

About tert-butyl 6-[[4-(1,1-difluoro-2-hydroxyethyl)-1,3-thiazol-2-yl]amino]pyridine-3-carboxylate

tert-butyl 6-[[4-(1,1-difluoro-2-hydroxyethyl)-1,3-thiazol-2-yl]amino]pyridine-3-carboxylate (PubChem CID 144984058) has the molecular formula C15H17F2N3O3S and a molecular weight of 357.38 g/mol. Its IUPAC name is tert-butyl 6-[[4-(1,1-difluoro-2-hydroxyethyl)-1,3-thiazol-2-yl]amino]pyridine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-[[4-(1,1-difluoro-2-hydroxyethyl)-1,3-thiazol-2-yl]amino]pyridine-3-carboxylate
PubChem CID144984058
Molecular FormulaC15H17F2N3O3S
Molecular Weight357.38 g/mol
Exact Mass357.10
IUPAC Nametert-butyl 6-[[4-(1,1-difluoro-2-hydroxyethyl)-1,3-thiazol-2-yl]amino]pyridine-3-carboxylate
SMILESCC(C)(C)OC(=O)c1ccc(Nc2nc(C(F)(F)CO)cs2)nc1
InChIInChI=1S/C15H17F2N3O3S/c1-14(2,3)23-12(22)9-4-5-11(18-6-9)20-13-19-10(7-24-13)15(16,17)8-21/h4-7,21H,8H2,1-3H3,(H,18,19,20)
InChIKeySAJQUELZBIRHQS-UHFFFAOYSA-N
XLogP3.32
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.38
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[[4-(1,1-difluoro-2-hydroxyethyl)-1,3-thiazol-2-yl]amino]pyridine-3-carboxylate?
The IUPAC name of tert-butyl 6-[[4-(1,1-difluoro-2-hydroxyethyl)-1,3-thiazol-2-yl]amino]pyridine-3-carboxylate (CID 144984058) is tert-butyl 6-[[4-(1,1-difluoro-2-hydroxyethyl)-1,3-thiazol-2-yl]amino]pyridine-3-carboxylate.
What is the SMILES notation for tert-butyl 6-[[4-(1,1-difluoro-2-hydroxyethyl)-1,3-thiazol-2-yl]amino]pyridine-3-carboxylate?
The canonical SMILES for tert-butyl 6-[[4-(1,1-difluoro-2-hydroxyethyl)-1,3-thiazol-2-yl]amino]pyridine-3-carboxylate is CC(C)(C)OC(=O)c1ccc(Nc2nc(C(F)(F)CO)cs2)nc1.
What is the InChIKey of tert-butyl 6-[[4-(1,1-difluoro-2-hydroxyethyl)-1,3-thiazol-2-yl]amino]pyridine-3-carboxylate?
The InChIKey is SAJQUELZBIRHQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F2N3O3S/c1-14(2,3)23-12(22)9-4-5-11(18-6-9)20-13-19-10(7-24-13)15(16,17)8-21/h4-7,21H,8H2,1-3H3,(H,18,19,20).
What are the key properties of tert-butyl 6-[[4-(1,1-difluoro-2-hydroxyethyl)-1,3-thiazol-2-yl]amino]pyridine-3-carboxylate?
tert-butyl 6-[[4-(1,1-difluoro-2-hydroxyethyl)-1,3-thiazol-2-yl]amino]pyridine-3-carboxylate has a molecular weight of 357.38 g/mol, XLogP of 3.32, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-[[4-(1,1-difluoro-2-hydroxyethyl)-1,3-thiazol-2-yl]amino]pyridine-3-carboxylate is sourced from PubChem (CID 144984058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).