(2R)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-[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]propoxy]phenyl]sulfonyl-2-hydroxy-2-methylpropanamide

C43H41F4N9O7S — CID 147806452

About (2R)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-[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]propoxy]phenyl]sulfonyl-2-hydroxy-2-methylpropanamide

(2R)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-[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]propoxy]phenyl]sulfonyl-2-hydroxy-2-methylpropanamide (PubChem CID 147806452) has the molecular formula C43H41F4N9O7S and a molecular weight of 903.92 g/mol. Its IUPAC name is (2R)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-[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]propoxy]phenyl]sulfonyl-2-hydroxy-2-methylpropanamide.

Molecular Properties

• Compound Name: (2R)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-[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]propoxy]phenyl]sulfonyl-2-hydroxy-2-methylpropanamide
• PubChem CID: 147806452
• Molecular Formula: C43H41F4N9O7S
• Molecular Weight: 903.92 g/mol
• Exact Mass: 903.28
• IUPAC Name: (2R)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-[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]propoxy]phenyl]sulfonyl-2-hydroxy-2-methylpropanamide
• SMILES: Cn1ncnc1[C@H]1c2n[nH]c(=O)c3cc(F)cc(c23)N[C@@H]1c1ccc(NCCCOCCCOc2ccc(S(=O)(=O)C[C@](C)(O)C(=O)Nc3ccc(C#N)c(C(F)(F)F)c3)cc2)cc1
• InChI: InChI=1S/C43H41F4N9O7S/c1-42(59,41(58)52-29-10-7-26(22-48)33(21-29)43(45,46)47)23-64(60,61)31-13-11-30(12-14-31)63-18-4-17-62-16-3-15-49-28-8-5-25(6-9-28)37-36(39-50-24-51-56(39)2)38-35-32(40(57)55-54-38)19-27(44)20-34(35)53-37/h5-14,19-21,24,36-37,49,53,59H,3-4,15-18,23H2,1-2H3,(H,52,58)(H,55,57)/t36-,37-,42+/m1/s1
• InChIKey: HMNJYUYSWGFHJH-NYDHRZEXSA-N
• XLogP: 5.83
• TPSA: 226.24 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 17
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	903.92
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	5
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 (2R)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-[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]propoxy]phenyl]sulfonyl-2-hydroxy-2-methylpropanamide?

The IUPAC name of (2R)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-[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]propoxy]phenyl]sulfonyl-2-hydroxy-2-methylpropanamide (CID 147806452) is (2R)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-[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]propoxy]phenyl]sulfonyl-2-hydroxy-2-methylpropanamide.

What is the SMILES notation for (2R)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-[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]propoxy]phenyl]sulfonyl-2-hydroxy-2-methylpropanamide?

The canonical SMILES for (2R)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-[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]propoxy]phenyl]sulfonyl-2-hydroxy-2-methylpropanamide is Cn1ncnc1[C@H]1c2n[nH]c(=O)c3cc(F)cc(c23)N[C@@H]1c1ccc(NCCCOCCCOc2ccc(S(=O)(=O)C[C@](C)(O)C(=O)Nc3ccc(C#N)c(C(F)(F)F)c3)cc2)cc1.

What is the InChIKey of (2R)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-[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]propoxy]phenyl]sulfonyl-2-hydroxy-2-methylpropanamide?

The InChIKey is HMNJYUYSWGFHJH-NYDHRZEXSA-N. The full InChI is InChI=1S/C43H41F4N9O7S/c1-42(59,41(58)52-29-10-7-26(22-48)33(21-29)43(45,46)47)23-64(60,61)31-13-11-30(12-14-31)63-18-4-17-62-16-3-15-49-28-8-5-25(6-9-28)37-36(39-50-24-51-56(39)2)38-35-32(40(57)55-54-38)19-27(44)20-34(35)53-37/h5-14,19-21,24,36-37,49,53,59H,3-4,15-18,23H2,1-2H3,(H,52,58)(H,55,57)/t36-,37-,42+/m1/s1.

What are the key properties of (2R)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-[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]propoxy]phenyl]sulfonyl-2-hydroxy-2-methylpropanamide?

(2R)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-[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]propoxy]phenyl]sulfonyl-2-hydroxy-2-methylpropanamide has a molecular weight of 903.92 g/mol, XLogP of 5.83, 17 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-[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]propoxy]phenyl]sulfonyl-2-hydroxy-2-methylpropanamide is sourced from PubChem (CID 147806452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).