3-[5-[3-fluoro-4-(6-methoxy-3-pyridinyl)phenyl]-3,4-dihydro-2H-pyrrol-3-yl]-2-methylsulfanylpropanamide

C20H22FN3O2S — CID 134591603

IUPAC3-[5-[3-fluoro-4-(6-methoxy-3-pyridinyl)phenyl]-3,4-dihydro-2H-pyrrol-3-yl]-2-methylsulfanylpropanamide
SMILESCOc1ccc(-c2ccc(C3=NCC(CC(SC)C(N)=O)C3)cc2F)cn1
InChIInChI=1S/C20H22FN3O2S/c1-26-19-6-4-14(11-24-19)15-5-3-13(9-16(15)21)17-7-12(10-23-17)8-18(27-2)20(22)25/h3-6,9,11-12,18H,7-8,10H2,1-2H3,(H2,22,25)
InChIKeyTXLYSXRNCLXHPH-UHFFFAOYSA-N
MW387.48 g/mol
LogP3.31
Rot. Bonds7

About 3-[5-[3-fluoro-4-(6-methoxy-3-pyridinyl)phenyl]-3,4-dihydro-2H-pyrrol-3-yl]-2-methylsulfanylpropanamide

3-[5-[3-fluoro-4-(6-methoxy-3-pyridinyl)phenyl]-3,4-dihydro-2H-pyrrol-3-yl]-2-methylsulfanylpropanamide (PubChem CID 134591603) has the molecular formula C20H22FN3O2S and a molecular weight of 387.48 g/mol. Its IUPAC name is 3-[5-[3-fluoro-4-(6-methoxy-3-pyridinyl)phenyl]-3,4-dihydro-2H-pyrrol-3-yl]-2-methylsulfanylpropanamide.

Molecular Properties

Compound Name3-[5-[3-fluoro-4-(6-methoxy-3-pyridinyl)phenyl]-3,4-dihydro-2H-pyrrol-3-yl]-2-methylsulfanylpropanamide
PubChem CID134591603
Molecular FormulaC20H22FN3O2S
Molecular Weight387.48 g/mol
Exact Mass387.14
IUPAC Name3-[5-[3-fluoro-4-(6-methoxy-3-pyridinyl)phenyl]-3,4-dihydro-2H-pyrrol-3-yl]-2-methylsulfanylpropanamide
SMILESCOc1ccc(-c2ccc(C3=NCC(CC(SC)C(N)=O)C3)cc2F)cn1
InChIInChI=1S/C20H22FN3O2S/c1-26-19-6-4-14(11-24-19)15-5-3-13(9-16(15)21)17-7-12(10-23-17)8-18(27-2)20(22)25/h3-6,9,11-12,18H,7-8,10H2,1-2H3,(H2,22,25)
InChIKeyTXLYSXRNCLXHPH-UHFFFAOYSA-N
XLogP3.31
TPSA77.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[3-fluoro-4-(6-methoxy-3-pyridinyl)phenyl]-3,4-dihydro-2H-pyrrol-3-yl]-2-methylsulfanylpropanamide?
The IUPAC name of 3-[5-[3-fluoro-4-(6-methoxy-3-pyridinyl)phenyl]-3,4-dihydro-2H-pyrrol-3-yl]-2-methylsulfanylpropanamide (CID 134591603) is 3-[5-[3-fluoro-4-(6-methoxy-3-pyridinyl)phenyl]-3,4-dihydro-2H-pyrrol-3-yl]-2-methylsulfanylpropanamide.
What is the SMILES notation for 3-[5-[3-fluoro-4-(6-methoxy-3-pyridinyl)phenyl]-3,4-dihydro-2H-pyrrol-3-yl]-2-methylsulfanylpropanamide?
The canonical SMILES for 3-[5-[3-fluoro-4-(6-methoxy-3-pyridinyl)phenyl]-3,4-dihydro-2H-pyrrol-3-yl]-2-methylsulfanylpropanamide is COc1ccc(-c2ccc(C3=NCC(CC(SC)C(N)=O)C3)cc2F)cn1.
What is the InChIKey of 3-[5-[3-fluoro-4-(6-methoxy-3-pyridinyl)phenyl]-3,4-dihydro-2H-pyrrol-3-yl]-2-methylsulfanylpropanamide?
The InChIKey is TXLYSXRNCLXHPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN3O2S/c1-26-19-6-4-14(11-24-19)15-5-3-13(9-16(15)21)17-7-12(10-23-17)8-18(27-2)20(22)25/h3-6,9,11-12,18H,7-8,10H2,1-2H3,(H2,22,25).
What are the key properties of 3-[5-[3-fluoro-4-(6-methoxy-3-pyridinyl)phenyl]-3,4-dihydro-2H-pyrrol-3-yl]-2-methylsulfanylpropanamide?
3-[5-[3-fluoro-4-(6-methoxy-3-pyridinyl)phenyl]-3,4-dihydro-2H-pyrrol-3-yl]-2-methylsulfanylpropanamide has a molecular weight of 387.48 g/mol, XLogP of 3.31, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[3-fluoro-4-(6-methoxy-3-pyridinyl)phenyl]-3,4-dihydro-2H-pyrrol-3-yl]-2-methylsulfanylpropanamide is sourced from PubChem (CID 134591603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).