7-(chloromethyl)-5-[2-(3-fluoropyrrolidin-1-yl)-2-oxoethyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]thieno[3,2-c]pyridin-4-one;7-(diethylaminomethyl)-5-[2-(3-fluoropyrrolidin-1-yl)-2-oxoethyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]thieno[3,2-c]pyridin-4-one;N-ethylethanamine

C50H53ClF10N6O4S2 — CID 158942888

IUPAC7-(chloromethyl)-5-[2-(3-fluoropyrrolidin-1-yl)-2-oxoethyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]thieno[3,2-c]pyridin-4-one;7-(diethylaminomethyl)-5-[2-(3-fluoropyrrolidin-1-yl)-2-oxoethyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]thieno[3,2-c]pyridin-4-one;N-ethylethanamine
SMILESCCN(CC)Cc1cn(CC(=O)N2CCC(F)C2)c(=O)c2c(-c3ccc(F)c(C(F)(F)F)c3)csc12.CCNCC.O=C(Cn1cc(CCl)c2scc(-c3ccc(F)c(C(F)(F)F)c3)c2c1=O)N1CCC(F)C1
InChIInChI=1S/C25H26F5N3O2S.C21H16ClF5N2O2S.C4H11N/c1-3-31(4-2)10-16-11-33(13-21(34)32-8-7-17(26)12-32)24(35)22-18(14-36-23(16)22)15-5-6-20(27)19(9-15)25(28,29)30;22-6-12-7-29(9-17(30)28-4-3-13(23)8-28)20(31)18-14(10-32-19(12)18)11-1-2-16(24)15(5-11)21(25,26)27;1-3-5-4-2/h5-6,9,11,14,17H,3-4,7-8,10,12-13H2,1-2H3;1-2,5,7,10,13H,3-4,6,8-9H2;5H,3-4H2,1-2H3
InChIKeyJKLXIPINGQUVTM-UHFFFAOYSA-N
MW1091.58 g/mol
LogP11.11
Rot. Bonds13

About 7-(chloromethyl)-5-[2-(3-fluoropyrrolidin-1-yl)-2-oxoethyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]thieno[3,2-c]pyridin-4-one;7-(diethylaminomethyl)-5-[2-(3-fluoropyrrolidin-1-yl)-2-oxoethyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]thieno[3,2-c]pyridin-4-one;N-ethylethanamine

7-(chloromethyl)-5-[2-(3-fluoropyrrolidin-1-yl)-2-oxoethyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]thieno[3,2-c]pyridin-4-one;7-(diethylaminomethyl)-5-[2-(3-fluoropyrrolidin-1-yl)-2-oxoethyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]thieno[3,2-c]pyridin-4-one;N-ethylethanamine (PubChem CID 158942888) has the molecular formula C50H53ClF10N6O4S2 and a molecular weight of 1091.58 g/mol. Its IUPAC name is 7-(chloromethyl)-5-[2-(3-fluoropyrrolidin-1-yl)-2-oxoethyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]thieno[3,2-c]pyridin-4-one;7-(diethylaminomethyl)-5-[2-(3-fluoropyrrolidin-1-yl)-2-oxoethyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]thieno[3,2-c]pyridin-4-one;N-ethylethanamine.

Molecular Properties

Compound Name7-(chloromethyl)-5-[2-(3-fluoropyrrolidin-1-yl)-2-oxoethyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]thieno[3,2-c]pyridin-4-one;7-(diethylaminomethyl)-5-[2-(3-fluoropyrrolidin-1-yl)-2-oxoethyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]thieno[3,2-c]pyridin-4-one;N-ethylethanamine
PubChem CID158942888
Molecular FormulaC50H53ClF10N6O4S2
Molecular Weight1091.58 g/mol
Exact Mass1090.31
IUPAC Name7-(chloromethyl)-5-[2-(3-fluoropyrrolidin-1-yl)-2-oxoethyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]thieno[3,2-c]pyridin-4-one;7-(diethylaminomethyl)-5-[2-(3-fluoropyrrolidin-1-yl)-2-oxoethyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]thieno[3,2-c]pyridin-4-one;N-ethylethanamine
SMILESCCN(CC)Cc1cn(CC(=O)N2CCC(F)C2)c(=O)c2c(-c3ccc(F)c(C(F)(F)F)c3)csc12.CCNCC.O=C(Cn1cc(CCl)c2scc(-c3ccc(F)c(C(F)(F)F)c3)c2c1=O)N1CCC(F)C1
InChIInChI=1S/C25H26F5N3O2S.C21H16ClF5N2O2S.C4H11N/c1-3-31(4-2)10-16-11-33(13-21(34)32-8-7-17(26)12-32)24(35)22-18(14-36-23(16)22)15-5-6-20(27)19(9-15)25(28,29)30;22-6-12-7-29(9-17(30)28-4-3-13(23)8-28)20(31)18-14(10-32-19(12)18)11-1-2-16(24)15(5-11)21(25,26)27;1-3-5-4-2/h5-6,9,11,14,17H,3-4,7-8,10,12-13H2,1-2H3;1-2,5,7,10,13H,3-4,6,8-9H2;5H,3-4H2,1-2H3
InChIKeyJKLXIPINGQUVTM-UHFFFAOYSA-N
XLogP11.11
TPSA99.89 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001091.58
LogP ≤ 511.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 7-(chloromethyl)-5-[2-(3-fluoropyrrolidin-1-yl)-2-oxoethyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]thieno[3,2-c]pyridin-4-one;7-(diethylaminomethyl)-5-[2-(3-fluoropyrrolidin-1-yl)-2-oxoethyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]thieno[3,2-c]pyridin-4-one;N-ethylethanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-(chloromethyl)-5-[2-(3-fluoropyrrolidin-1-yl)-2-oxoethyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]thieno[3,2-c]pyridin-4-one;7-(diethylaminomethyl)-5-[2-(3-fluoropyrrolidin-1-yl)-2-oxoethyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]thieno[3,2-c]pyridin-4-one;N-ethylethanamine?
The IUPAC name of 7-(chloromethyl)-5-[2-(3-fluoropyrrolidin-1-yl)-2-oxoethyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]thieno[3,2-c]pyridin-4-one;7-(diethylaminomethyl)-5-[2-(3-fluoropyrrolidin-1-yl)-2-oxoethyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]thieno[3,2-c]pyridin-4-one;N-ethylethanamine (CID 158942888) is 7-(chloromethyl)-5-[2-(3-fluoropyrrolidin-1-yl)-2-oxoethyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]thieno[3,2-c]pyridin-4-one;7-(diethylaminomethyl)-5-[2-(3-fluoropyrrolidin-1-yl)-2-oxoethyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]thieno[3,2-c]pyridin-4-one;N-ethylethanamine.
What is the SMILES notation for 7-(chloromethyl)-5-[2-(3-fluoropyrrolidin-1-yl)-2-oxoethyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]thieno[3,2-c]pyridin-4-one;7-(diethylaminomethyl)-5-[2-(3-fluoropyrrolidin-1-yl)-2-oxoethyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]thieno[3,2-c]pyridin-4-one;N-ethylethanamine?
The canonical SMILES for 7-(chloromethyl)-5-[2-(3-fluoropyrrolidin-1-yl)-2-oxoethyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]thieno[3,2-c]pyridin-4-one;7-(diethylaminomethyl)-5-[2-(3-fluoropyrrolidin-1-yl)-2-oxoethyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]thieno[3,2-c]pyridin-4-one;N-ethylethanamine is CCN(CC)Cc1cn(CC(=O)N2CCC(F)C2)c(=O)c2c(-c3ccc(F)c(C(F)(F)F)c3)csc12.CCNCC.O=C(Cn1cc(CCl)c2scc(-c3ccc(F)c(C(F)(F)F)c3)c2c1=O)N1CCC(F)C1.
What is the InChIKey of 7-(chloromethyl)-5-[2-(3-fluoropyrrolidin-1-yl)-2-oxoethyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]thieno[3,2-c]pyridin-4-one;7-(diethylaminomethyl)-5-[2-(3-fluoropyrrolidin-1-yl)-2-oxoethyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]thieno[3,2-c]pyridin-4-one;N-ethylethanamine?
The InChIKey is JKLXIPINGQUVTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F5N3O2S.C21H16ClF5N2O2S.C4H11N/c1-3-31(4-2)10-16-11-33(13-21(34)32-8-7-17(26)12-32)24(35)22-18(14-36-23(16)22)15-5-6-20(27)19(9-15)25(28,29)30;22-6-12-7-29(9-17(30)28-4-3-13(23)8-28)20(31)18-14(10-32-19(12)18)11-1-2-16(24)15(5-11)21(25,26)27;1-3-5-4-2/h5-6,9,11,14,17H,3-4,7-8,10,12-13H2,1-2H3;1-2,5,7,10,13H,3-4,6,8-9H2;5H,3-4H2,1-2H3.
What are the key properties of 7-(chloromethyl)-5-[2-(3-fluoropyrrolidin-1-yl)-2-oxoethyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]thieno[3,2-c]pyridin-4-one;7-(diethylaminomethyl)-5-[2-(3-fluoropyrrolidin-1-yl)-2-oxoethyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]thieno[3,2-c]pyridin-4-one;N-ethylethanamine?
7-(chloromethyl)-5-[2-(3-fluoropyrrolidin-1-yl)-2-oxoethyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]thieno[3,2-c]pyridin-4-one;7-(diethylaminomethyl)-5-[2-(3-fluoropyrrolidin-1-yl)-2-oxoethyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]thieno[3,2-c]pyridin-4-one;N-ethylethanamine has a molecular weight of 1091.58 g/mol, XLogP of 11.11, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(chloromethyl)-5-[2-(3-fluoropyrrolidin-1-yl)-2-oxoethyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]thieno[3,2-c]pyridin-4-one;7-(diethylaminomethyl)-5-[2-(3-fluoropyrrolidin-1-yl)-2-oxoethyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]thieno[3,2-c]pyridin-4-one;N-ethylethanamine is sourced from PubChem (CID 158942888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).