7-(4-fluorophenyl)-2-[[2-(trifluoromethyl)-4-pyridinyl]oxymethyl]thieno[3,2-b]pyridine-5-carboxamide

C21H13F4N3O2S — CID 155538435

IUPAC7-(4-fluorophenyl)-2-[[2-(trifluoromethyl)-4-pyridinyl]oxymethyl]thieno[3,2-b]pyridine-5-carboxamide
SMILESNC(=O)c1cc(-c2ccc(F)cc2)c2sc(COc3ccnc(C(F)(F)F)c3)cc2n1
InChIInChI=1S/C21H13F4N3O2S/c22-12-3-1-11(2-4-12)15-9-17(20(26)29)28-16-8-14(31-19(15)16)10-30-13-5-6-27-18(7-13)21(23,24)25/h1-9H,10H2,(H2,26,29)
InChIKeyZABCKUYFELILSC-UHFFFAOYSA-N
MW447.41 g/mol
LogP5.19
Rot. Bonds5

About 7-(4-fluorophenyl)-2-[[2-(trifluoromethyl)-4-pyridinyl]oxymethyl]thieno[3,2-b]pyridine-5-carboxamide

7-(4-fluorophenyl)-2-[[2-(trifluoromethyl)-4-pyridinyl]oxymethyl]thieno[3,2-b]pyridine-5-carboxamide (PubChem CID 155538435) has the molecular formula C21H13F4N3O2S and a molecular weight of 447.41 g/mol. Its IUPAC name is 7-(4-fluorophenyl)-2-[[2-(trifluoromethyl)-4-pyridinyl]oxymethyl]thieno[3,2-b]pyridine-5-carboxamide.

Molecular Properties

Compound Name7-(4-fluorophenyl)-2-[[2-(trifluoromethyl)-4-pyridinyl]oxymethyl]thieno[3,2-b]pyridine-5-carboxamide
PubChem CID155538435
Molecular FormulaC21H13F4N3O2S
Molecular Weight447.41 g/mol
Exact Mass447.07
IUPAC Name7-(4-fluorophenyl)-2-[[2-(trifluoromethyl)-4-pyridinyl]oxymethyl]thieno[3,2-b]pyridine-5-carboxamide
SMILESNC(=O)c1cc(-c2ccc(F)cc2)c2sc(COc3ccnc(C(F)(F)F)c3)cc2n1
InChIInChI=1S/C21H13F4N3O2S/c22-12-3-1-11(2-4-12)15-9-17(20(26)29)28-16-8-14(31-19(15)16)10-30-13-5-6-27-18(7-13)21(23,24)25/h1-9H,10H2,(H2,26,29)
InChIKeyZABCKUYFELILSC-UHFFFAOYSA-N
XLogP5.19
TPSA78.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.41
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-(4-fluorophenyl)-2-[[2-(trifluoromethyl)-4-pyridinyl]oxymethyl]thieno[3,2-b]pyridine-5-carboxamide?
The IUPAC name of 7-(4-fluorophenyl)-2-[[2-(trifluoromethyl)-4-pyridinyl]oxymethyl]thieno[3,2-b]pyridine-5-carboxamide (CID 155538435) is 7-(4-fluorophenyl)-2-[[2-(trifluoromethyl)-4-pyridinyl]oxymethyl]thieno[3,2-b]pyridine-5-carboxamide.
What is the SMILES notation for 7-(4-fluorophenyl)-2-[[2-(trifluoromethyl)-4-pyridinyl]oxymethyl]thieno[3,2-b]pyridine-5-carboxamide?
The canonical SMILES for 7-(4-fluorophenyl)-2-[[2-(trifluoromethyl)-4-pyridinyl]oxymethyl]thieno[3,2-b]pyridine-5-carboxamide is NC(=O)c1cc(-c2ccc(F)cc2)c2sc(COc3ccnc(C(F)(F)F)c3)cc2n1.
What is the InChIKey of 7-(4-fluorophenyl)-2-[[2-(trifluoromethyl)-4-pyridinyl]oxymethyl]thieno[3,2-b]pyridine-5-carboxamide?
The InChIKey is ZABCKUYFELILSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13F4N3O2S/c22-12-3-1-11(2-4-12)15-9-17(20(26)29)28-16-8-14(31-19(15)16)10-30-13-5-6-27-18(7-13)21(23,24)25/h1-9H,10H2,(H2,26,29).
What are the key properties of 7-(4-fluorophenyl)-2-[[2-(trifluoromethyl)-4-pyridinyl]oxymethyl]thieno[3,2-b]pyridine-5-carboxamide?
7-(4-fluorophenyl)-2-[[2-(trifluoromethyl)-4-pyridinyl]oxymethyl]thieno[3,2-b]pyridine-5-carboxamide has a molecular weight of 447.41 g/mol, XLogP of 5.19, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-fluorophenyl)-2-[[2-(trifluoromethyl)-4-pyridinyl]oxymethyl]thieno[3,2-b]pyridine-5-carboxamide is sourced from PubChem (CID 155538435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).