2-[[2-(2-fluoroethoxy)-4-methoxyphenyl]methylsulfinyl]-N-pyridin-4-ylpyridine-3-carboxamide

C21H20FN3O4S — CID 10693875

IUPAC2-[[2-(2-fluoroethoxy)-4-methoxyphenyl]methylsulfinyl]-N-pyridin-4-ylpyridine-3-carboxamide
SMILESCOc1ccc(CS(=O)c2ncccc2C(=O)Nc2ccncc2)c(OCCF)c1
InChIInChI=1S/C21H20FN3O4S/c1-28-17-5-4-15(19(13-17)29-12-8-22)14-30(27)21-18(3-2-9-24-21)20(26)25-16-6-10-23-11-7-16/h2-7,9-11,13H,8,12,14H2,1H3,(H,23,25,26)
InChIKeyQGJDCUDOYODYQA-UHFFFAOYSA-N
MW429.47 g/mol
LogP3.39
Rot. Bonds9

About 2-[[2-(2-fluoroethoxy)-4-methoxyphenyl]methylsulfinyl]-N-pyridin-4-ylpyridine-3-carboxamide

2-[[2-(2-fluoroethoxy)-4-methoxyphenyl]methylsulfinyl]-N-pyridin-4-ylpyridine-3-carboxamide (PubChem CID 10693875) has the molecular formula C21H20FN3O4S and a molecular weight of 429.47 g/mol. Its IUPAC name is 2-[[2-(2-fluoroethoxy)-4-methoxyphenyl]methylsulfinyl]-N-pyridin-4-ylpyridine-3-carboxamide.

Molecular Properties

Compound Name2-[[2-(2-fluoroethoxy)-4-methoxyphenyl]methylsulfinyl]-N-pyridin-4-ylpyridine-3-carboxamide
PubChem CID10693875
Molecular FormulaC21H20FN3O4S
Molecular Weight429.47 g/mol
Exact Mass429.12
IUPAC Name2-[[2-(2-fluoroethoxy)-4-methoxyphenyl]methylsulfinyl]-N-pyridin-4-ylpyridine-3-carboxamide
SMILESCOc1ccc(CS(=O)c2ncccc2C(=O)Nc2ccncc2)c(OCCF)c1
InChIInChI=1S/C21H20FN3O4S/c1-28-17-5-4-15(19(13-17)29-12-8-22)14-30(27)21-18(3-2-9-24-21)20(26)25-16-6-10-23-11-7-16/h2-7,9-11,13H,8,12,14H2,1H3,(H,23,25,26)
InChIKeyQGJDCUDOYODYQA-UHFFFAOYSA-N
XLogP3.39
TPSA90.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.47
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2-fluoroethoxy)-4-methoxyphenyl]methylsulfinyl]-N-pyridin-4-ylpyridine-3-carboxamide?
The IUPAC name of 2-[[2-(2-fluoroethoxy)-4-methoxyphenyl]methylsulfinyl]-N-pyridin-4-ylpyridine-3-carboxamide (CID 10693875) is 2-[[2-(2-fluoroethoxy)-4-methoxyphenyl]methylsulfinyl]-N-pyridin-4-ylpyridine-3-carboxamide.
What is the SMILES notation for 2-[[2-(2-fluoroethoxy)-4-methoxyphenyl]methylsulfinyl]-N-pyridin-4-ylpyridine-3-carboxamide?
The canonical SMILES for 2-[[2-(2-fluoroethoxy)-4-methoxyphenyl]methylsulfinyl]-N-pyridin-4-ylpyridine-3-carboxamide is COc1ccc(CS(=O)c2ncccc2C(=O)Nc2ccncc2)c(OCCF)c1.
What is the InChIKey of 2-[[2-(2-fluoroethoxy)-4-methoxyphenyl]methylsulfinyl]-N-pyridin-4-ylpyridine-3-carboxamide?
The InChIKey is QGJDCUDOYODYQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN3O4S/c1-28-17-5-4-15(19(13-17)29-12-8-22)14-30(27)21-18(3-2-9-24-21)20(26)25-16-6-10-23-11-7-16/h2-7,9-11,13H,8,12,14H2,1H3,(H,23,25,26).
What are the key properties of 2-[[2-(2-fluoroethoxy)-4-methoxyphenyl]methylsulfinyl]-N-pyridin-4-ylpyridine-3-carboxamide?
2-[[2-(2-fluoroethoxy)-4-methoxyphenyl]methylsulfinyl]-N-pyridin-4-ylpyridine-3-carboxamide has a molecular weight of 429.47 g/mol, XLogP of 3.39, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2-fluoroethoxy)-4-methoxyphenyl]methylsulfinyl]-N-pyridin-4-ylpyridine-3-carboxamide is sourced from PubChem (CID 10693875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).