1-[4-[[4-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carbonyl]morpholin-2-yl]methoxy]-2-fluorophenyl]ethanone

C25H27FN2O4S — CID 3854471

IUPAC1-[4-[[4-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carbonyl]morpholin-2-yl]methoxy]-2-fluorophenyl]ethanone
SMILESCC(=O)c1ccc(OCC2CN(C(=O)c3cc(C)n(Cc4cccs4)c3C)CCO2)cc1F
InChIInChI=1S/C25H27FN2O4S/c1-16-11-23(17(2)28(16)14-21-5-4-10-33-21)25(30)27-8-9-31-20(13-27)15-32-19-6-7-22(18(3)29)24(26)12-19/h4-7,10-12,20H,8-9,13-15H2,1-3H3
InChIKeyRXOGAVZZMFTDKW-UHFFFAOYSA-N
MW470.57 g/mol
LogP4.48
Rot. Bonds7

About 1-[4-[[4-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carbonyl]morpholin-2-yl]methoxy]-2-fluorophenyl]ethanone

1-[4-[[4-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carbonyl]morpholin-2-yl]methoxy]-2-fluorophenyl]ethanone (PubChem CID 3854471) has the molecular formula C25H27FN2O4S and a molecular weight of 470.57 g/mol. Its IUPAC name is 1-[4-[[4-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carbonyl]morpholin-2-yl]methoxy]-2-fluorophenyl]ethanone.

Molecular Properties

Compound Name1-[4-[[4-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carbonyl]morpholin-2-yl]methoxy]-2-fluorophenyl]ethanone
PubChem CID3854471
Molecular FormulaC25H27FN2O4S
Molecular Weight470.57 g/mol
Exact Mass470.17
IUPAC Name1-[4-[[4-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carbonyl]morpholin-2-yl]methoxy]-2-fluorophenyl]ethanone
SMILESCC(=O)c1ccc(OCC2CN(C(=O)c3cc(C)n(Cc4cccs4)c3C)CCO2)cc1F
InChIInChI=1S/C25H27FN2O4S/c1-16-11-23(17(2)28(16)14-21-5-4-10-33-21)25(30)27-8-9-31-20(13-27)15-32-19-6-7-22(18(3)29)24(26)12-19/h4-7,10-12,20H,8-9,13-15H2,1-3H3
InChIKeyRXOGAVZZMFTDKW-UHFFFAOYSA-N
XLogP4.48
TPSA60.77 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.57
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carbonyl]morpholin-2-yl]methoxy]-2-fluorophenyl]ethanone?
The IUPAC name of 1-[4-[[4-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carbonyl]morpholin-2-yl]methoxy]-2-fluorophenyl]ethanone (CID 3854471) is 1-[4-[[4-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carbonyl]morpholin-2-yl]methoxy]-2-fluorophenyl]ethanone.
What is the SMILES notation for 1-[4-[[4-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carbonyl]morpholin-2-yl]methoxy]-2-fluorophenyl]ethanone?
The canonical SMILES for 1-[4-[[4-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carbonyl]morpholin-2-yl]methoxy]-2-fluorophenyl]ethanone is CC(=O)c1ccc(OCC2CN(C(=O)c3cc(C)n(Cc4cccs4)c3C)CCO2)cc1F.
What is the InChIKey of 1-[4-[[4-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carbonyl]morpholin-2-yl]methoxy]-2-fluorophenyl]ethanone?
The InChIKey is RXOGAVZZMFTDKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN2O4S/c1-16-11-23(17(2)28(16)14-21-5-4-10-33-21)25(30)27-8-9-31-20(13-27)15-32-19-6-7-22(18(3)29)24(26)12-19/h4-7,10-12,20H,8-9,13-15H2,1-3H3.
What are the key properties of 1-[4-[[4-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carbonyl]morpholin-2-yl]methoxy]-2-fluorophenyl]ethanone?
1-[4-[[4-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carbonyl]morpholin-2-yl]methoxy]-2-fluorophenyl]ethanone has a molecular weight of 470.57 g/mol, XLogP of 4.48, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[4-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carbonyl]morpholin-2-yl]methoxy]-2-fluorophenyl]ethanone is sourced from PubChem (CID 3854471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).