tert-butyl 2-[[1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate

C17H20F3N5O3S — CID 78889837

IUPACtert-butyl 2-[[1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate
SMILESCn1cc(C(=O)Nc2nc3c(s2)CN(C(=O)OC(C)(C)C)CC3)c(C(F)(F)F)n1
InChIInChI=1S/C17H20F3N5O3S/c1-16(2,3)28-15(27)25-6-5-10-11(8-25)29-14(21-10)22-13(26)9-7-24(4)23-12(9)17(18,19)20/h7H,5-6,8H2,1-4H3,(H,21,22,26)
InChIKeyZOIIVNFAGXKIBG-UHFFFAOYSA-N
MW431.44 g/mol
LogP3.44
Rot. Bonds2

About tert-butyl 2-[[1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate

tert-butyl 2-[[1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate (PubChem CID 78889837) has the molecular formula C17H20F3N5O3S and a molecular weight of 431.44 g/mol. Its IUPAC name is tert-butyl 2-[[1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[[1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate
PubChem CID78889837
Molecular FormulaC17H20F3N5O3S
Molecular Weight431.44 g/mol
Exact Mass431.12
IUPAC Nametert-butyl 2-[[1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate
SMILESCn1cc(C(=O)Nc2nc3c(s2)CN(C(=O)OC(C)(C)C)CC3)c(C(F)(F)F)n1
InChIInChI=1S/C17H20F3N5O3S/c1-16(2,3)28-15(27)25-6-5-10-11(8-25)29-14(21-10)22-13(26)9-7-24(4)23-12(9)17(18,19)20/h7H,5-6,8H2,1-4H3,(H,21,22,26)
InChIKeyZOIIVNFAGXKIBG-UHFFFAOYSA-N
XLogP3.44
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.44
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate?
The IUPAC name of tert-butyl 2-[[1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate (CID 78889837) is tert-butyl 2-[[1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate.
What is the SMILES notation for tert-butyl 2-[[1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate?
The canonical SMILES for tert-butyl 2-[[1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate is Cn1cc(C(=O)Nc2nc3c(s2)CN(C(=O)OC(C)(C)C)CC3)c(C(F)(F)F)n1.
What is the InChIKey of tert-butyl 2-[[1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate?
The InChIKey is ZOIIVNFAGXKIBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F3N5O3S/c1-16(2,3)28-15(27)25-6-5-10-11(8-25)29-14(21-10)22-13(26)9-7-24(4)23-12(9)17(18,19)20/h7H,5-6,8H2,1-4H3,(H,21,22,26).
What are the key properties of tert-butyl 2-[[1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate?
tert-butyl 2-[[1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate has a molecular weight of 431.44 g/mol, XLogP of 3.44, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate is sourced from PubChem (CID 78889837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).