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

C16H11F3N4O2S — CID 67057191

IUPACmethyl 5-[6-amino-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylate
SMILESCOC(=O)c1cncc(-c2cnc(N)cc2-c2nc(C(F)(F)F)cs2)c1
InChIInChI=1S/C16H11F3N4O2S/c1-25-15(24)9-2-8(4-21-5-9)11-6-22-13(20)3-10(11)14-23-12(7-26-14)16(17,18)19/h2-7H,1H3,(H2,20,22)
InChIKeyVEURZXPPBCAULG-UHFFFAOYSA-N
MW380.35 g/mol
LogP3.65
Rot. Bonds3

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

methyl 5-[6-amino-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylate (PubChem CID 67057191) has the molecular formula C16H11F3N4O2S and a molecular weight of 380.35 g/mol. Its IUPAC name is methyl 5-[6-amino-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[6-amino-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylate
PubChem CID67057191
Molecular FormulaC16H11F3N4O2S
Molecular Weight380.35 g/mol
Exact Mass380.06
IUPAC Namemethyl 5-[6-amino-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylate
SMILESCOC(=O)c1cncc(-c2cnc(N)cc2-c2nc(C(F)(F)F)cs2)c1
InChIInChI=1S/C16H11F3N4O2S/c1-25-15(24)9-2-8(4-21-5-9)11-6-22-13(20)3-10(11)14-23-12(7-26-14)16(17,18)19/h2-7H,1H3,(H2,20,22)
InChIKeyVEURZXPPBCAULG-UHFFFAOYSA-N
XLogP3.65
TPSA90.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.35
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[6-amino-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylate?
The IUPAC name of methyl 5-[6-amino-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylate (CID 67057191) is methyl 5-[6-amino-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylate.
What is the SMILES notation for methyl 5-[6-amino-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylate?
The canonical SMILES for methyl 5-[6-amino-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylate is COC(=O)c1cncc(-c2cnc(N)cc2-c2nc(C(F)(F)F)cs2)c1.
What is the InChIKey of methyl 5-[6-amino-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylate?
The InChIKey is VEURZXPPBCAULG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F3N4O2S/c1-25-15(24)9-2-8(4-21-5-9)11-6-22-13(20)3-10(11)14-23-12(7-26-14)16(17,18)19/h2-7H,1H3,(H2,20,22).
What are the key properties of methyl 5-[6-amino-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylate?
methyl 5-[6-amino-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylate has a molecular weight of 380.35 g/mol, XLogP of 3.65, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[6-amino-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylate is sourced from PubChem (CID 67057191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).