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

C35H35FN8O4 — CID 136643889

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

2-[(2S)-2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]propyl]-2-[1-(4-fluorophenyl)-5-oxo-4H-1,2,4-triazol-3-yl]tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide (PubChem CID 136643889) has the molecular formula C35H35FN8O4 and a molecular weight of 650.72 g/mol. Its IUPAC name is 2-[(2S)-2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]propyl]-2-[1-(4-fluorophenyl)-5-oxo-4H-1,2,4-triazol-3-yl]tricyclo[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-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]propyl]-2-[1-(4-fluorophenyl)-5-oxo-4H-1,2,4-triazol-3-yl]tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide
• PubChem CID: 136643889
• Molecular Formula: C35H35FN8O4
• Molecular Weight: 650.72 g/mol
• Exact Mass: 650.28
• IUPAC Name: 2-[(2S)-2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]propyl]-2-[1-(4-fluorophenyl)-5-oxo-4H-1,2,4-triazol-3-yl]tricyclo[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(N)=O)cc2CCc2cc(C(N)=O)ccc21)NCC(=O)N1CCCC1C#N
• InChI: InChI=1S/C35H35FN8O4/c1-20(40-19-30(45)43-14-2-3-27(43)18-37)17-35(33-41-34(48)44(42-33)26-10-8-25(36)9-11-26)28-12-6-23(31(38)46)15-21(28)4-5-22-16-24(32(39)47)7-13-29(22)35/h6-13,15-16,20,27,40H,2-5,14,17,19H2,1H3,(H2,38,46)(H2,39,47)(H,41,42,48)/t20-,27?/m0/s1
• InChIKey: LNOFSBSYGZMASM-SVQMELKDSA-N
• XLogP: 2.21
• TPSA: 192.99 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	650.72
LogP ≤ 5	2.21
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]propyl]-2-[1-(4-fluorophenyl)-5-oxo-4H-1,2,4-triazol-3-yl]tricyclo[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-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]propyl]-2-[1-(4-fluorophenyl)-5-oxo-4H-1,2,4-triazol-3-yl]tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide (CID 136643889) is 2-[(2S)-2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]propyl]-2-[1-(4-fluorophenyl)-5-oxo-4H-1,2,4-triazol-3-yl]tricyclo[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-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]propyl]-2-[1-(4-fluorophenyl)-5-oxo-4H-1,2,4-triazol-3-yl]tricyclo[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-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]propyl]-2-[1-(4-fluorophenyl)-5-oxo-4H-1,2,4-triazol-3-yl]tricyclo[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(N)=O)cc2CCc2cc(C(N)=O)ccc21)NCC(=O)N1CCCC1C#N.

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

The InChIKey is LNOFSBSYGZMASM-SVQMELKDSA-N. The full InChI is InChI=1S/C35H35FN8O4/c1-20(40-19-30(45)43-14-2-3-27(43)18-37)17-35(33-41-34(48)44(42-33)26-10-8-25(36)9-11-26)28-12-6-23(31(38)46)15-21(28)4-5-22-16-24(32(39)47)7-13-29(22)35/h6-13,15-16,20,27,40H,2-5,14,17,19H2,1H3,(H2,38,46)(H2,39,47)(H,41,42,48)/t20-,27?/m0/s1.

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

2-[(2S)-2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]propyl]-2-[1-(4-fluorophenyl)-5-oxo-4H-1,2,4-triazol-3-yl]tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide has a molecular weight of 650.72 g/mol, XLogP of 2.21, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]propyl]-2-[1-(4-fluorophenyl)-5-oxo-4H-1,2,4-triazol-3-yl]tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide is sourced from PubChem (CID 136643889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).