(3R)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-[[4-[3-[3-[4-[(11S,12R)-7-fluoro-12-(2-methyl-1,2,4-triazol-3-yl)-4-oxo-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-11-yl]anilino]propoxy]propylamino]phenyl]sulfonylmethyl]-3-hydroxybutanamide

C44H44F4N10O6S — CID 174047633

About (3R)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-[[4-[3-[3-[4-[(11S,12R)-7-fluoro-12-(2-methyl-1,2,4-triazol-3-yl)-4-oxo-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-11-yl]anilino]propoxy]propylamino]phenyl]sulfonylmethyl]-3-hydroxybutanamide

(3R)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-[[4-[3-[3-[4-[(11S,12R)-7-fluoro-12-(2-methyl-1,2,4-triazol-3-yl)-4-oxo-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-11-yl]anilino]propoxy]propylamino]phenyl]sulfonylmethyl]-3-hydroxybutanamide (PubChem CID 174047633) has the molecular formula C44H44F4N10O6S and a molecular weight of 916.96 g/mol. Its IUPAC name is (3R)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-[[4-[3-[3-[4-[(11S,12R)-7-fluoro-12-(2-methyl-1,2,4-triazol-3-yl)-4-oxo-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-11-yl]anilino]propoxy]propylamino]phenyl]sulfonylmethyl]-3-hydroxybutanamide.

Molecular Properties

• Compound Name: (3R)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-[[4-[3-[3-[4-[(11S,12R)-7-fluoro-12-(2-methyl-1,2,4-triazol-3-yl)-4-oxo-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-11-yl]anilino]propoxy]propylamino]phenyl]sulfonylmethyl]-3-hydroxybutanamide
• PubChem CID: 174047633
• Molecular Formula: C44H44F4N10O6S
• Molecular Weight: 916.96 g/mol
• Exact Mass: 916.31
• IUPAC Name: (3R)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-[[4-[3-[3-[4-[(11S,12R)-7-fluoro-12-(2-methyl-1,2,4-triazol-3-yl)-4-oxo-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-11-yl]anilino]propoxy]propylamino]phenyl]sulfonylmethyl]-3-hydroxybutanamide
• SMILES: C[C@@H](O)C(CS(=O)(=O)c1ccc(NCCCOCCCNc2ccc([C@H]3Nc4cc(F)cc5c(=O)[nH]nc(c45)[C@@H]3c3ncnn3C)cc2)cc1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
• InChI: InChI=1S/C44H44F4N10O6S/c1-25(59)34(42(60)54-31-10-7-27(22-49)35(21-31)44(46,47)48)23-65(62,63)32-13-11-30(12-14-32)51-16-4-18-64-17-3-15-50-29-8-5-26(6-9-29)39-38(41-52-24-53-58(41)2)40-37-33(43(61)57-56-40)19-28(45)20-36(37)55-39/h5-14,19-21,24-25,34,38-39,50-51,55,59H,3-4,15-18,23H2,1-2H3,(H,54,60)(H,57,61)/t25-,34?,38-,39-/m1/s1
• InChIKey: IRPPJKBHHCFXKW-HHHSYRHOSA-N
• XLogP: 6.11
• TPSA: 229.04 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 18
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	916.96
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-[[4-[3-[3-[4-[(11S,12R)-7-fluoro-12-(2-methyl-1,2,4-triazol-3-yl)-4-oxo-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-11-yl]anilino]propoxy]propylamino]phenyl]sulfonylmethyl]-3-hydroxybutanamide?

The IUPAC name of (3R)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-[[4-[3-[3-[4-[(11S,12R)-7-fluoro-12-(2-methyl-1,2,4-triazol-3-yl)-4-oxo-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-11-yl]anilino]propoxy]propylamino]phenyl]sulfonylmethyl]-3-hydroxybutanamide (CID 174047633) is (3R)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-[[4-[3-[3-[4-[(11S,12R)-7-fluoro-12-(2-methyl-1,2,4-triazol-3-yl)-4-oxo-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-11-yl]anilino]propoxy]propylamino]phenyl]sulfonylmethyl]-3-hydroxybutanamide.

What is the SMILES notation for (3R)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-[[4-[3-[3-[4-[(11S,12R)-7-fluoro-12-(2-methyl-1,2,4-triazol-3-yl)-4-oxo-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-11-yl]anilino]propoxy]propylamino]phenyl]sulfonylmethyl]-3-hydroxybutanamide?

The canonical SMILES for (3R)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-[[4-[3-[3-[4-[(11S,12R)-7-fluoro-12-(2-methyl-1,2,4-triazol-3-yl)-4-oxo-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-11-yl]anilino]propoxy]propylamino]phenyl]sulfonylmethyl]-3-hydroxybutanamide is C[C@@H](O)C(CS(=O)(=O)c1ccc(NCCCOCCCNc2ccc([C@H]3Nc4cc(F)cc5c(=O)[nH]nc(c45)[C@@H]3c3ncnn3C)cc2)cc1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1.

What is the InChIKey of (3R)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-[[4-[3-[3-[4-[(11S,12R)-7-fluoro-12-(2-methyl-1,2,4-triazol-3-yl)-4-oxo-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-11-yl]anilino]propoxy]propylamino]phenyl]sulfonylmethyl]-3-hydroxybutanamide?

The InChIKey is IRPPJKBHHCFXKW-HHHSYRHOSA-N. The full InChI is InChI=1S/C44H44F4N10O6S/c1-25(59)34(42(60)54-31-10-7-27(22-49)35(21-31)44(46,47)48)23-65(62,63)32-13-11-30(12-14-32)51-16-4-18-64-17-3-15-50-29-8-5-26(6-9-29)39-38(41-52-24-53-58(41)2)40-37-33(43(61)57-56-40)19-28(45)20-36(37)55-39/h5-14,19-21,24-25,34,38-39,50-51,55,59H,3-4,15-18,23H2,1-2H3,(H,54,60)(H,57,61)/t25-,34?,38-,39-/m1/s1.

What are the key properties of (3R)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-[[4-[3-[3-[4-[(11S,12R)-7-fluoro-12-(2-methyl-1,2,4-triazol-3-yl)-4-oxo-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-11-yl]anilino]propoxy]propylamino]phenyl]sulfonylmethyl]-3-hydroxybutanamide?

(3R)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-[[4-[3-[3-[4-[(11S,12R)-7-fluoro-12-(2-methyl-1,2,4-triazol-3-yl)-4-oxo-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-11-yl]anilino]propoxy]propylamino]phenyl]sulfonylmethyl]-3-hydroxybutanamide has a molecular weight of 916.96 g/mol, XLogP of 6.11, 18 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-[[4-[3-[3-[4-[(11S,12R)-7-fluoro-12-(2-methyl-1,2,4-triazol-3-yl)-4-oxo-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-11-yl]anilino]propoxy]propylamino]phenyl]sulfonylmethyl]-3-hydroxybutanamide is sourced from PubChem (CID 174047633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).