Skip to content

XWMJXDBAQSQLFZ-UHFFFAOYSA-N

C34H36F3N7O4S — CID 59663755

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC1-[2-[2-(dimethylamino)ethoxy]-3-(trifluoromethyl)phenyl]-N-[4-(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]cyclopropane-1-carboxamide
SMILESCN(C)CCOc1c(C(F)(F)F)cccc1C1(C(=O)Nc2ccc(-c3cnc4nc3NCCCNS(=O)(=O)c3cccc(c3)N4)cc2)CC1
InChIInChI=1S/C34H36F3N7O4S/c1-44(2)18-19-48-29-27(8-4-9-28(29)34(35,36)37)33(14-15-33)31(45)41-23-12-10-22(11-13-23)26-21-39-32-42-24-6-3-7-25(20-24)49(46,47)40-17-5-16-38-30(26)43-32/h3-4,6-13,20-21,40H,5,14-19H2,1-2H3,(H,41,45)(H2,38,39,42,43)
InChIKeyXWMJXDBAQSQLFZ-UHFFFAOYSA-N
MW695.77 g/mol
LogP5.61
Rot. Bonds8

About XWMJXDBAQSQLFZ-UHFFFAOYSA-N

XWMJXDBAQSQLFZ-UHFFFAOYSA-N (PubChem CID 59663755) has the molecular formula C34H36F3N7O4S and a molecular weight of 695.77 g/mol. Its IUPAC name is 1-[2-[2-(dimethylamino)ethoxy]-3-(trifluoromethyl)phenyl]-N-[4-(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound NameXWMJXDBAQSQLFZ-UHFFFAOYSA-N
PubChem CID59663755
Molecular FormulaC34H36F3N7O4S
Molecular Weight695.77 g/mol
Exact Mass695.25
IUPAC Name1-[2-[2-(dimethylamino)ethoxy]-3-(trifluoromethyl)phenyl]-N-[4-(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]cyclopropane-1-carboxamide
SMILESCN(C)CCOc1c(C(F)(F)F)cccc1C1(C(=O)Nc2ccc(-c3cnc4nc3NCCCNS(=O)(=O)c3cccc(c3)N4)cc2)CC1
InChIInChI=1S/C34H36F3N7O4S/c1-44(2)18-19-48-29-27(8-4-9-28(29)34(35,36)37)33(14-15-33)31(45)41-23-12-10-22(11-13-23)26-21-39-32-42-24-6-3-7-25(20-24)49(46,47)40-17-5-16-38-30(26)43-32/h3-4,6-13,20-21,40H,5,14-19H2,1-2H3,(H,41,45)(H2,38,39,42,43)
InChIKeyXWMJXDBAQSQLFZ-UHFFFAOYSA-N
XLogP5.61
TPSA137.58 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.77
LogP ≤ 55.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze XWMJXDBAQSQLFZ-UHFFFAOYSA-N with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of XWMJXDBAQSQLFZ-UHFFFAOYSA-N?
The IUPAC name of XWMJXDBAQSQLFZ-UHFFFAOYSA-N (CID 59663755) is 1-[2-[2-(dimethylamino)ethoxy]-3-(trifluoromethyl)phenyl]-N-[4-(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]cyclopropane-1-carboxamide.
What is the SMILES notation for XWMJXDBAQSQLFZ-UHFFFAOYSA-N?
The canonical SMILES for XWMJXDBAQSQLFZ-UHFFFAOYSA-N is CN(C)CCOc1c(C(F)(F)F)cccc1C1(C(=O)Nc2ccc(-c3cnc4nc3NCCCNS(=O)(=O)c3cccc(c3)N4)cc2)CC1.
What is the InChIKey of XWMJXDBAQSQLFZ-UHFFFAOYSA-N?
The InChIKey is XWMJXDBAQSQLFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36F3N7O4S/c1-44(2)18-19-48-29-27(8-4-9-28(29)34(35,36)37)33(14-15-33)31(45)41-23-12-10-22(11-13-23)26-21-39-32-42-24-6-3-7-25(20-24)49(46,47)40-17-5-16-38-30(26)43-32/h3-4,6-13,20-21,40H,5,14-19H2,1-2H3,(H,41,45)(H2,38,39,42,43).
What are the key properties of XWMJXDBAQSQLFZ-UHFFFAOYSA-N?
XWMJXDBAQSQLFZ-UHFFFAOYSA-N has a molecular weight of 695.77 g/mol, XLogP of 5.61, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for XWMJXDBAQSQLFZ-UHFFFAOYSA-N is sourced from PubChem (CID 59663755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Browse: Molecules A–Z · all molecules A–Z · drugs A–Z · protein targets A–Z.

Sources

How this page is built: methodology · editorial policy & corrections.

For research and educational use only — not medical advice. This page is compiled automatically from public databases. It is not written or reviewed by a clinician. Do not start, stop or change any treatment based on it; consult a qualified healthcare professional. Spotted an error? See our corrections policy or email hello@molforge.ai.