ethyl 5-[6-(ethylaminomethylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylate

C20H20F3N5O2S — CID 123247885

IUPACethyl 5-[6-(ethylaminomethylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylate
SMILESCCNCNc1cc(-c2nc(C(F)(F)F)cs2)c(-c2cncc(C(=O)OCC)c2)cn1
InChIInChI=1S/C20H20F3N5O2S/c1-3-24-11-27-17-6-14(18-28-16(10-31-18)20(21,22)23)15(9-26-17)12-5-13(8-25-7-12)19(29)30-4-2/h5-10,24H,3-4,11H2,1-2H3,(H,26,27)
InChIKeySHOMHMBTNOHTNB-UHFFFAOYSA-N
MW451.47 g/mol
LogP4.44
Rot. Bonds8

About ethyl 5-[6-(ethylaminomethylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylate

ethyl 5-[6-(ethylaminomethylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylate (PubChem CID 123247885) has the molecular formula C20H20F3N5O2S and a molecular weight of 451.47 g/mol. Its IUPAC name is ethyl 5-[6-(ethylaminomethylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[6-(ethylaminomethylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylate
PubChem CID123247885
Molecular FormulaC20H20F3N5O2S
Molecular Weight451.47 g/mol
Exact Mass451.13
IUPAC Nameethyl 5-[6-(ethylaminomethylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylate
SMILESCCNCNc1cc(-c2nc(C(F)(F)F)cs2)c(-c2cncc(C(=O)OCC)c2)cn1
InChIInChI=1S/C20H20F3N5O2S/c1-3-24-11-27-17-6-14(18-28-16(10-31-18)20(21,22)23)15(9-26-17)12-5-13(8-25-7-12)19(29)30-4-2/h5-10,24H,3-4,11H2,1-2H3,(H,26,27)
InChIKeySHOMHMBTNOHTNB-UHFFFAOYSA-N
XLogP4.44
TPSA89.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.47
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[6-(ethylaminomethylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylate?
The IUPAC name of ethyl 5-[6-(ethylaminomethylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylate (CID 123247885) is ethyl 5-[6-(ethylaminomethylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 5-[6-(ethylaminomethylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylate?
The canonical SMILES for ethyl 5-[6-(ethylaminomethylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylate is CCNCNc1cc(-c2nc(C(F)(F)F)cs2)c(-c2cncc(C(=O)OCC)c2)cn1.
What is the InChIKey of ethyl 5-[6-(ethylaminomethylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylate?
The InChIKey is SHOMHMBTNOHTNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N5O2S/c1-3-24-11-27-17-6-14(18-28-16(10-31-18)20(21,22)23)15(9-26-17)12-5-13(8-25-7-12)19(29)30-4-2/h5-10,24H,3-4,11H2,1-2H3,(H,26,27).
What are the key properties of ethyl 5-[6-(ethylaminomethylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylate?
ethyl 5-[6-(ethylaminomethylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylate has a molecular weight of 451.47 g/mol, XLogP of 4.44, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[6-(ethylaminomethylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylate is sourced from PubChem (CID 123247885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).