2-[2-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]ethyl]-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

C38H41FN8O4 — CID 136000000

About 2-[2-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]ethyl]-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-[2-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]ethyl]-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 136000000) has the molecular formula C38H41FN8O4 and a molecular weight of 692.80 g/mol. Its IUPAC name is 2-[2-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]ethyl]-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-[2-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]ethyl]-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: 136000000
• Molecular Formula: C38H41FN8O4
• Molecular Weight: 692.80 g/mol
• Exact Mass: 692.32
• IUPAC Name: 2-[2-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]ethyl]-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: CN(C)C(=O)c1ccc2c(c1)CCc1cc(C(=O)N(C)C)ccc1C2(CCNCC(=O)N1CCC[C@H]1C#N)c1nn(-c2ccc(F)cc2)c(=O)[nH]1
• InChI: InChI=1S/C38H41FN8O4/c1-44(2)34(49)26-9-15-31-24(20-26)7-8-25-21-27(35(50)45(3)4)10-16-32(25)38(31,17-18-41-23-33(48)46-19-5-6-30(46)22-40)36-42-37(51)47(43-36)29-13-11-28(39)12-14-29/h9-16,20-21,30,41H,5-8,17-19,23H2,1-4H3,(H,42,43,51)/t30-/m0/s1
• InChIKey: AWBRTMPJTQRAAE-PMERELPUSA-N
• XLogP: 3.03
• TPSA: 147.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	692.80
LogP ≤ 5	3.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]ethyl]-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-[2-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]ethyl]-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 136000000) is 2-[2-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]ethyl]-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-[2-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]ethyl]-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-[2-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]ethyl]-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 CN(C)C(=O)c1ccc2c(c1)CCc1cc(C(=O)N(C)C)ccc1C2(CCNCC(=O)N1CCC[C@H]1C#N)c1nn(-c2ccc(F)cc2)c(=O)[nH]1.

What is the InChIKey of 2-[2-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]ethyl]-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 AWBRTMPJTQRAAE-PMERELPUSA-N. The full InChI is InChI=1S/C38H41FN8O4/c1-44(2)34(49)26-9-15-31-24(20-26)7-8-25-21-27(35(50)45(3)4)10-16-32(25)38(31,17-18-41-23-33(48)46-19-5-6-30(46)22-40)36-42-37(51)47(43-36)29-13-11-28(39)12-14-29/h9-16,20-21,30,41H,5-8,17-19,23H2,1-4H3,(H,42,43,51)/t30-/m0/s1.

What are the key properties of 2-[2-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]ethyl]-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-[2-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]ethyl]-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 692.80 g/mol, XLogP of 3.03, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]ethyl]-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 136000000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).