7-[5-[[1-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-3,4-dihydro-2H-isoquinolin-1-one;2,2,2-trifluoroacetic acid

C22H20F5N5O4S — CID 154983552

IUPAC7-[5-[[1-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-3,4-dihydro-2H-isoquinolin-1-one;2,2,2-trifluoroacetic acid
SMILESNCC(Cn1ncn(Cc2ccc(-c3ccc4c(c3)C(=O)NCC4)s2)c1=O)=C(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C20H19F2N5O2S.C2HF3O2/c21-18(22)14(8-23)9-27-20(29)26(11-25-27)10-15-3-4-17(30-15)13-2-1-12-5-6-24-19(28)16(12)7-13;3-2(4,5)1(6)7/h1-4,7,11H,5-6,8-10,23H2,(H,24,28);(H,6,7)
InChIKeyLWXHAPINKYFLFP-UHFFFAOYSA-N
MW545.49 g/mol
LogP2.85
Rot. Bonds6

About 7-[5-[[1-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-3,4-dihydro-2H-isoquinolin-1-one;2,2,2-trifluoroacetic acid

7-[5-[[1-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-3,4-dihydro-2H-isoquinolin-1-one;2,2,2-trifluoroacetic acid (PubChem CID 154983552) has the molecular formula C22H20F5N5O4S and a molecular weight of 545.49 g/mol. Its IUPAC name is 7-[5-[[1-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-3,4-dihydro-2H-isoquinolin-1-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name7-[5-[[1-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-3,4-dihydro-2H-isoquinolin-1-one;2,2,2-trifluoroacetic acid
PubChem CID154983552
Molecular FormulaC22H20F5N5O4S
Molecular Weight545.49 g/mol
Exact Mass545.12
IUPAC Name7-[5-[[1-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-3,4-dihydro-2H-isoquinolin-1-one;2,2,2-trifluoroacetic acid
SMILESNCC(Cn1ncn(Cc2ccc(-c3ccc4c(c3)C(=O)NCC4)s2)c1=O)=C(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C20H19F2N5O2S.C2HF3O2/c21-18(22)14(8-23)9-27-20(29)26(11-25-27)10-15-3-4-17(30-15)13-2-1-12-5-6-24-19(28)16(12)7-13;3-2(4,5)1(6)7/h1-4,7,11H,5-6,8-10,23H2,(H,24,28);(H,6,7)
InChIKeyLWXHAPINKYFLFP-UHFFFAOYSA-N
XLogP2.85
TPSA132.24 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.49
LogP ≤ 52.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 7-[5-[[1-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-3,4-dihydro-2H-isoquinolin-1-one;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[5-[[1-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-3,4-dihydro-2H-isoquinolin-1-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 7-[5-[[1-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-3,4-dihydro-2H-isoquinolin-1-one;2,2,2-trifluoroacetic acid (CID 154983552) is 7-[5-[[1-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-3,4-dihydro-2H-isoquinolin-1-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 7-[5-[[1-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-3,4-dihydro-2H-isoquinolin-1-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 7-[5-[[1-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-3,4-dihydro-2H-isoquinolin-1-one;2,2,2-trifluoroacetic acid is NCC(Cn1ncn(Cc2ccc(-c3ccc4c(c3)C(=O)NCC4)s2)c1=O)=C(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 7-[5-[[1-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-3,4-dihydro-2H-isoquinolin-1-one;2,2,2-trifluoroacetic acid?
The InChIKey is LWXHAPINKYFLFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F2N5O2S.C2HF3O2/c21-18(22)14(8-23)9-27-20(29)26(11-25-27)10-15-3-4-17(30-15)13-2-1-12-5-6-24-19(28)16(12)7-13;3-2(4,5)1(6)7/h1-4,7,11H,5-6,8-10,23H2,(H,24,28);(H,6,7).
What are the key properties of 7-[5-[[1-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-3,4-dihydro-2H-isoquinolin-1-one;2,2,2-trifluoroacetic acid?
7-[5-[[1-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-3,4-dihydro-2H-isoquinolin-1-one;2,2,2-trifluoroacetic acid has a molecular weight of 545.49 g/mol, XLogP of 2.85, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[5-[[1-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]-3,4-dihydro-2H-isoquinolin-1-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 154983552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).