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

C18H13F3N4O3S — CID 143855012

IUPACmethyl 5-[6-acetamido-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylate
SMILESCOC(=O)c1cncc(-c2cnc(NC(C)=O)cc2-c2nc(C(F)(F)F)cs2)c1
InChIInChI=1S/C18H13F3N4O3S/c1-9(26)24-15-4-12(16-25-14(8-29-16)18(19,20)21)13(7-23-15)10-3-11(6-22-5-10)17(27)28-2/h3-8H,1-2H3,(H,23,24,26)
InChIKeyFITGEYPRXURPPV-UHFFFAOYSA-N
MW422.39 g/mol
LogP4.03
Rot. Bonds4

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

methyl 5-[6-acetamido-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylate (PubChem CID 143855012) has the molecular formula C18H13F3N4O3S and a molecular weight of 422.39 g/mol. Its IUPAC name is methyl 5-[6-acetamido-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[6-acetamido-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylate
PubChem CID143855012
Molecular FormulaC18H13F3N4O3S
Molecular Weight422.39 g/mol
Exact Mass422.07
IUPAC Namemethyl 5-[6-acetamido-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylate
SMILESCOC(=O)c1cncc(-c2cnc(NC(C)=O)cc2-c2nc(C(F)(F)F)cs2)c1
InChIInChI=1S/C18H13F3N4O3S/c1-9(26)24-15-4-12(16-25-14(8-29-16)18(19,20)21)13(7-23-15)10-3-11(6-22-5-10)17(27)28-2/h3-8H,1-2H3,(H,23,24,26)
InChIKeyFITGEYPRXURPPV-UHFFFAOYSA-N
XLogP4.03
TPSA94.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.39
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[6-acetamido-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylate?
The IUPAC name of methyl 5-[6-acetamido-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylate (CID 143855012) is methyl 5-[6-acetamido-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylate.
What is the SMILES notation for methyl 5-[6-acetamido-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylate?
The canonical SMILES for methyl 5-[6-acetamido-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylate is COC(=O)c1cncc(-c2cnc(NC(C)=O)cc2-c2nc(C(F)(F)F)cs2)c1.
What is the InChIKey of methyl 5-[6-acetamido-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylate?
The InChIKey is FITGEYPRXURPPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F3N4O3S/c1-9(26)24-15-4-12(16-25-14(8-29-16)18(19,20)21)13(7-23-15)10-3-11(6-22-5-10)17(27)28-2/h3-8H,1-2H3,(H,23,24,26).
What are the key properties of methyl 5-[6-acetamido-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylate?
methyl 5-[6-acetamido-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylate has a molecular weight of 422.39 g/mol, XLogP of 4.03, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[6-acetamido-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylate is sourced from PubChem (CID 143855012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).