N-(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)-3-[2-[3-(trifluoromethyl)phenoxy]ethylamino]pyrrolidine-1-carboxamide

C20H21F3N6O3S — CID 24830288

IUPACN-(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)-3-[2-[3-(trifluoromethyl)phenoxy]ethylamino]pyrrolidine-1-carboxamide
SMILESCOc1ncnc2sc(NC(=O)N3CCC(NCCOc4cccc(C(F)(F)F)c4)C3)nc12
InChIInChI=1S/C20H21F3N6O3S/c1-31-16-15-17(26-11-25-16)33-18(27-15)28-19(30)29-7-5-13(10-29)24-6-8-32-14-4-2-3-12(9-14)20(21,22)23/h2-4,9,11,13,24H,5-8,10H2,1H3,(H,27,28,30)
InChIKeyXSARGZQLJQIVSJ-UHFFFAOYSA-N
MW482.49 g/mol
LogP3.39
Rot. Bonds7

About N-(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)-3-[2-[3-(trifluoromethyl)phenoxy]ethylamino]pyrrolidine-1-carboxamide

N-(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)-3-[2-[3-(trifluoromethyl)phenoxy]ethylamino]pyrrolidine-1-carboxamide (PubChem CID 24830288) has the molecular formula C20H21F3N6O3S and a molecular weight of 482.49 g/mol. Its IUPAC name is N-(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)-3-[2-[3-(trifluoromethyl)phenoxy]ethylamino]pyrrolidine-1-carboxamide.

Molecular Properties

Compound NameN-(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)-3-[2-[3-(trifluoromethyl)phenoxy]ethylamino]pyrrolidine-1-carboxamide
PubChem CID24830288
Molecular FormulaC20H21F3N6O3S
Molecular Weight482.49 g/mol
Exact Mass482.13
IUPAC NameN-(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)-3-[2-[3-(trifluoromethyl)phenoxy]ethylamino]pyrrolidine-1-carboxamide
SMILESCOc1ncnc2sc(NC(=O)N3CCC(NCCOc4cccc(C(F)(F)F)c4)C3)nc12
InChIInChI=1S/C20H21F3N6O3S/c1-31-16-15-17(26-11-25-16)33-18(27-15)28-19(30)29-7-5-13(10-29)24-6-8-32-14-4-2-3-12(9-14)20(21,22)23/h2-4,9,11,13,24H,5-8,10H2,1H3,(H,27,28,30)
InChIKeyXSARGZQLJQIVSJ-UHFFFAOYSA-N
XLogP3.39
TPSA101.50 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.49
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)-3-[2-[3-(trifluoromethyl)phenoxy]ethylamino]pyrrolidine-1-carboxamide?
The IUPAC name of N-(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)-3-[2-[3-(trifluoromethyl)phenoxy]ethylamino]pyrrolidine-1-carboxamide (CID 24830288) is N-(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)-3-[2-[3-(trifluoromethyl)phenoxy]ethylamino]pyrrolidine-1-carboxamide.
What is the SMILES notation for N-(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)-3-[2-[3-(trifluoromethyl)phenoxy]ethylamino]pyrrolidine-1-carboxamide?
The canonical SMILES for N-(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)-3-[2-[3-(trifluoromethyl)phenoxy]ethylamino]pyrrolidine-1-carboxamide is COc1ncnc2sc(NC(=O)N3CCC(NCCOc4cccc(C(F)(F)F)c4)C3)nc12.
What is the InChIKey of N-(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)-3-[2-[3-(trifluoromethyl)phenoxy]ethylamino]pyrrolidine-1-carboxamide?
The InChIKey is XSARGZQLJQIVSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N6O3S/c1-31-16-15-17(26-11-25-16)33-18(27-15)28-19(30)29-7-5-13(10-29)24-6-8-32-14-4-2-3-12(9-14)20(21,22)23/h2-4,9,11,13,24H,5-8,10H2,1H3,(H,27,28,30).
What are the key properties of N-(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)-3-[2-[3-(trifluoromethyl)phenoxy]ethylamino]pyrrolidine-1-carboxamide?
N-(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)-3-[2-[3-(trifluoromethyl)phenoxy]ethylamino]pyrrolidine-1-carboxamide has a molecular weight of 482.49 g/mol, XLogP of 3.39, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)-3-[2-[3-(trifluoromethyl)phenoxy]ethylamino]pyrrolidine-1-carboxamide is sourced from PubChem (CID 24830288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).