2-[(2S)-2-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]propyl]-2-[1-(4-fluorophenyl)-5-oxo-4H-1,2,4-triazol-3-yl]-6-N,6-N,13-N,13-N-tetramethyltricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide

C39H43FN8O4 — CID 135999988

About 2-[(2S)-2-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]propyl]-2-[1-(4-fluorophenyl)-5-oxo-4H-1,2,4-triazol-3-yl]-6-N,6-N,13-N,13-N-tetramethyltricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide

2-[(2S)-2-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]propyl]-2-[1-(4-fluorophenyl)-5-oxo-4H-1,2,4-triazol-3-yl]-6-N,6-N,13-N,13-N-tetramethyltricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide (PubChem CID 135999988) has the molecular formula C39H43FN8O4 and a molecular weight of 706.82 g/mol. Its IUPAC name is 2-[(2S)-2-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]propyl]-2-[1-(4-fluorophenyl)-5-oxo-4H-1,2,4-triazol-3-yl]-6-N,6-N,13-N,13-N-tetramethyltricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide.

Molecular Properties

• Compound Name: 2-[(2S)-2-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]propyl]-2-[1-(4-fluorophenyl)-5-oxo-4H-1,2,4-triazol-3-yl]-6-N,6-N,13-N,13-N-tetramethyltricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide
• PubChem CID: 135999988
• Molecular Formula: C39H43FN8O4
• Molecular Weight: 706.82 g/mol
• Exact Mass: 706.34
• IUPAC Name: 2-[(2S)-2-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]propyl]-2-[1-(4-fluorophenyl)-5-oxo-4H-1,2,4-triazol-3-yl]-6-N,6-N,13-N,13-N-tetramethyltricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide
• SMILES: C[C@@H](CC1(c2nn(-c3ccc(F)cc3)c(=O)[nH]2)c2ccc(C(=O)N(C)C)cc2CCc2cc(C(=O)N(C)C)ccc21)NCC(=O)N1CCC[C@H]1C#N
• InChI: InChI=1S/C39H43FN8O4/c1-24(42-23-34(49)47-18-6-7-31(47)22-41)21-39(37-43-38(52)48(44-37)30-14-12-29(40)13-15-30)32-16-10-27(35(50)45(2)3)19-25(32)8-9-26-20-28(11-17-33(26)39)36(51)46(4)5/h10-17,19-20,24,31,42H,6-9,18,21,23H2,1-5H3,(H,43,44,52)/t24-,31-/m0/s1
• InChIKey: ZSUIFRSRPFMZJR-DLLPINGYSA-N
• XLogP: 3.42
• TPSA: 147.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	706.82
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]propyl]-2-[1-(4-fluorophenyl)-5-oxo-4H-1,2,4-triazol-3-yl]-6-N,6-N,13-N,13-N-tetramethyltricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide?

The IUPAC name of 2-[(2S)-2-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]propyl]-2-[1-(4-fluorophenyl)-5-oxo-4H-1,2,4-triazol-3-yl]-6-N,6-N,13-N,13-N-tetramethyltricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide (CID 135999988) is 2-[(2S)-2-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]propyl]-2-[1-(4-fluorophenyl)-5-oxo-4H-1,2,4-triazol-3-yl]-6-N,6-N,13-N,13-N-tetramethyltricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide.

What is the SMILES notation for 2-[(2S)-2-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]propyl]-2-[1-(4-fluorophenyl)-5-oxo-4H-1,2,4-triazol-3-yl]-6-N,6-N,13-N,13-N-tetramethyltricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide?

The canonical SMILES for 2-[(2S)-2-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]propyl]-2-[1-(4-fluorophenyl)-5-oxo-4H-1,2,4-triazol-3-yl]-6-N,6-N,13-N,13-N-tetramethyltricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide is C[C@@H](CC1(c2nn(-c3ccc(F)cc3)c(=O)[nH]2)c2ccc(C(=O)N(C)C)cc2CCc2cc(C(=O)N(C)C)ccc21)NCC(=O)N1CCC[C@H]1C#N.

What is the InChIKey of 2-[(2S)-2-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]propyl]-2-[1-(4-fluorophenyl)-5-oxo-4H-1,2,4-triazol-3-yl]-6-N,6-N,13-N,13-N-tetramethyltricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide?

The InChIKey is ZSUIFRSRPFMZJR-DLLPINGYSA-N. The full InChI is InChI=1S/C39H43FN8O4/c1-24(42-23-34(49)47-18-6-7-31(47)22-41)21-39(37-43-38(52)48(44-37)30-14-12-29(40)13-15-30)32-16-10-27(35(50)45(2)3)19-25(32)8-9-26-20-28(11-17-33(26)39)36(51)46(4)5/h10-17,19-20,24,31,42H,6-9,18,21,23H2,1-5H3,(H,43,44,52)/t24-,31-/m0/s1.

What are the key properties of 2-[(2S)-2-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]propyl]-2-[1-(4-fluorophenyl)-5-oxo-4H-1,2,4-triazol-3-yl]-6-N,6-N,13-N,13-N-tetramethyltricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide?

2-[(2S)-2-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]propyl]-2-[1-(4-fluorophenyl)-5-oxo-4H-1,2,4-triazol-3-yl]-6-N,6-N,13-N,13-N-tetramethyltricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide has a molecular weight of 706.82 g/mol, XLogP of 3.42, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-2-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]propyl]-2-[1-(4-fluorophenyl)-5-oxo-4H-1,2,4-triazol-3-yl]-6-N,6-N,13-N,13-N-tetramethyltricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide is sourced from PubChem (CID 135999988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).