tert-butyl 4-[[5-(hydroxymethyl)-2-(2,2,2-trifluoroethyl)thieno[2,3-b]pyridin-4-yl]amino]piperidine-1-carboxylate

C20H26F3N3O3S — CID 90404321

IUPACtert-butyl 4-[[5-(hydroxymethyl)-2-(2,2,2-trifluoroethyl)thieno[2,3-b]pyridin-4-yl]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Nc2c(CO)cnc3sc(CC(F)(F)F)cc23)CC1
InChIInChI=1S/C20H26F3N3O3S/c1-19(2,3)29-18(28)26-6-4-13(5-7-26)25-16-12(11-27)10-24-17-15(16)8-14(30-17)9-20(21,22)23/h8,10,13,27H,4-7,9,11H2,1-3H3,(H,24,25)
InChIKeyWLKLCNFYUQSIKL-UHFFFAOYSA-N
MW445.51 g/mol
LogP4.70
Rot. Bonds4

About tert-butyl 4-[[5-(hydroxymethyl)-2-(2,2,2-trifluoroethyl)thieno[2,3-b]pyridin-4-yl]amino]piperidine-1-carboxylate

tert-butyl 4-[[5-(hydroxymethyl)-2-(2,2,2-trifluoroethyl)thieno[2,3-b]pyridin-4-yl]amino]piperidine-1-carboxylate (PubChem CID 90404321) has the molecular formula C20H26F3N3O3S and a molecular weight of 445.51 g/mol. Its IUPAC name is tert-butyl 4-[[5-(hydroxymethyl)-2-(2,2,2-trifluoroethyl)thieno[2,3-b]pyridin-4-yl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[5-(hydroxymethyl)-2-(2,2,2-trifluoroethyl)thieno[2,3-b]pyridin-4-yl]amino]piperidine-1-carboxylate
PubChem CID90404321
Molecular FormulaC20H26F3N3O3S
Molecular Weight445.51 g/mol
Exact Mass445.16
IUPAC Nametert-butyl 4-[[5-(hydroxymethyl)-2-(2,2,2-trifluoroethyl)thieno[2,3-b]pyridin-4-yl]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Nc2c(CO)cnc3sc(CC(F)(F)F)cc23)CC1
InChIInChI=1S/C20H26F3N3O3S/c1-19(2,3)29-18(28)26-6-4-13(5-7-26)25-16-12(11-27)10-24-17-15(16)8-14(30-17)9-20(21,22)23/h8,10,13,27H,4-7,9,11H2,1-3H3,(H,24,25)
InChIKeyWLKLCNFYUQSIKL-UHFFFAOYSA-N
XLogP4.70
TPSA74.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.51
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[5-(hydroxymethyl)-2-(2,2,2-trifluoroethyl)thieno[2,3-b]pyridin-4-yl]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[5-(hydroxymethyl)-2-(2,2,2-trifluoroethyl)thieno[2,3-b]pyridin-4-yl]amino]piperidine-1-carboxylate (CID 90404321) is tert-butyl 4-[[5-(hydroxymethyl)-2-(2,2,2-trifluoroethyl)thieno[2,3-b]pyridin-4-yl]amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[5-(hydroxymethyl)-2-(2,2,2-trifluoroethyl)thieno[2,3-b]pyridin-4-yl]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[5-(hydroxymethyl)-2-(2,2,2-trifluoroethyl)thieno[2,3-b]pyridin-4-yl]amino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Nc2c(CO)cnc3sc(CC(F)(F)F)cc23)CC1.
What is the InChIKey of tert-butyl 4-[[5-(hydroxymethyl)-2-(2,2,2-trifluoroethyl)thieno[2,3-b]pyridin-4-yl]amino]piperidine-1-carboxylate?
The InChIKey is WLKLCNFYUQSIKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26F3N3O3S/c1-19(2,3)29-18(28)26-6-4-13(5-7-26)25-16-12(11-27)10-24-17-15(16)8-14(30-17)9-20(21,22)23/h8,10,13,27H,4-7,9,11H2,1-3H3,(H,24,25).
What are the key properties of tert-butyl 4-[[5-(hydroxymethyl)-2-(2,2,2-trifluoroethyl)thieno[2,3-b]pyridin-4-yl]amino]piperidine-1-carboxylate?
tert-butyl 4-[[5-(hydroxymethyl)-2-(2,2,2-trifluoroethyl)thieno[2,3-b]pyridin-4-yl]amino]piperidine-1-carboxylate has a molecular weight of 445.51 g/mol, XLogP of 4.70, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[5-(hydroxymethyl)-2-(2,2,2-trifluoroethyl)thieno[2,3-b]pyridin-4-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 90404321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).