tert-butyl N-[5-amino-6-[2-(dimethylamino)ethyl-methylamino]-2-(2,2,2-trifluoroethoxy)-3-pyridinyl]carbamate

C17H28F3N5O3 — CID 118861307

IUPACtert-butyl N-[5-amino-6-[2-(dimethylamino)ethyl-methylamino]-2-(2,2,2-trifluoroethoxy)-3-pyridinyl]carbamate
SMILESCN(C)CCN(C)c1nc(OCC(F)(F)F)c(NC(=O)OC(C)(C)C)cc1N
InChIInChI=1S/C17H28F3N5O3/c1-16(2,3)28-15(26)22-12-9-11(21)13(25(6)8-7-24(4)5)23-14(12)27-10-17(18,19)20/h9H,7-8,10,21H2,1-6H3,(H,22,26)
InChIKeyUQXIAWDSIAFDHF-UHFFFAOYSA-N
MW407.44 g/mol
LogP2.95
Rot. Bonds7

About tert-butyl N-[5-amino-6-[2-(dimethylamino)ethyl-methylamino]-2-(2,2,2-trifluoroethoxy)-3-pyridinyl]carbamate

tert-butyl N-[5-amino-6-[2-(dimethylamino)ethyl-methylamino]-2-(2,2,2-trifluoroethoxy)-3-pyridinyl]carbamate (PubChem CID 118861307) has the molecular formula C17H28F3N5O3 and a molecular weight of 407.44 g/mol. Its IUPAC name is tert-butyl N-[5-amino-6-[2-(dimethylamino)ethyl-methylamino]-2-(2,2,2-trifluoroethoxy)-3-pyridinyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-amino-6-[2-(dimethylamino)ethyl-methylamino]-2-(2,2,2-trifluoroethoxy)-3-pyridinyl]carbamate
PubChem CID118861307
Molecular FormulaC17H28F3N5O3
Molecular Weight407.44 g/mol
Exact Mass407.21
IUPAC Nametert-butyl N-[5-amino-6-[2-(dimethylamino)ethyl-methylamino]-2-(2,2,2-trifluoroethoxy)-3-pyridinyl]carbamate
SMILESCN(C)CCN(C)c1nc(OCC(F)(F)F)c(NC(=O)OC(C)(C)C)cc1N
InChIInChI=1S/C17H28F3N5O3/c1-16(2,3)28-15(26)22-12-9-11(21)13(25(6)8-7-24(4)5)23-14(12)27-10-17(18,19)20/h9H,7-8,10,21H2,1-6H3,(H,22,26)
InChIKeyUQXIAWDSIAFDHF-UHFFFAOYSA-N
XLogP2.95
TPSA92.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.44
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[5-amino-6-[2-(dimethylamino)ethyl-methylamino]-2-(2,2,2-trifluoroethoxy)-3-pyridinyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-amino-6-[2-(dimethylamino)ethyl-methylamino]-2-(2,2,2-trifluoroethoxy)-3-pyridinyl]carbamate?
The IUPAC name of tert-butyl N-[5-amino-6-[2-(dimethylamino)ethyl-methylamino]-2-(2,2,2-trifluoroethoxy)-3-pyridinyl]carbamate (CID 118861307) is tert-butyl N-[5-amino-6-[2-(dimethylamino)ethyl-methylamino]-2-(2,2,2-trifluoroethoxy)-3-pyridinyl]carbamate.
What is the SMILES notation for tert-butyl N-[5-amino-6-[2-(dimethylamino)ethyl-methylamino]-2-(2,2,2-trifluoroethoxy)-3-pyridinyl]carbamate?
The canonical SMILES for tert-butyl N-[5-amino-6-[2-(dimethylamino)ethyl-methylamino]-2-(2,2,2-trifluoroethoxy)-3-pyridinyl]carbamate is CN(C)CCN(C)c1nc(OCC(F)(F)F)c(NC(=O)OC(C)(C)C)cc1N.
What is the InChIKey of tert-butyl N-[5-amino-6-[2-(dimethylamino)ethyl-methylamino]-2-(2,2,2-trifluoroethoxy)-3-pyridinyl]carbamate?
The InChIKey is UQXIAWDSIAFDHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28F3N5O3/c1-16(2,3)28-15(26)22-12-9-11(21)13(25(6)8-7-24(4)5)23-14(12)27-10-17(18,19)20/h9H,7-8,10,21H2,1-6H3,(H,22,26).
What are the key properties of tert-butyl N-[5-amino-6-[2-(dimethylamino)ethyl-methylamino]-2-(2,2,2-trifluoroethoxy)-3-pyridinyl]carbamate?
tert-butyl N-[5-amino-6-[2-(dimethylamino)ethyl-methylamino]-2-(2,2,2-trifluoroethoxy)-3-pyridinyl]carbamate has a molecular weight of 407.44 g/mol, XLogP of 2.95, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-amino-6-[2-(dimethylamino)ethyl-methylamino]-2-(2,2,2-trifluoroethoxy)-3-pyridinyl]carbamate is sourced from PubChem (CID 118861307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).