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

C34H33FN8O3 — CID 70647571

IUPAC2-[2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]ethyl]-2-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide
SMILESN#CC1CCCN1C(=O)CNCCC1(c2nc(-c3ccc(F)cc3)n[nH]2)c2ccc(C(N)=O)cc2CCc2cc(C(N)=O)ccc21
InChIInChI=1S/C34H33FN8O3/c35-25-9-5-20(6-10-25)32-40-33(42-41-32)34(13-14-39-19-29(44)43-15-1-2-26(43)18-36)27-11-7-23(30(37)45)16-21(27)3-4-22-17-24(31(38)46)8-12-28(22)34/h5-12,16-17,26,39H,1-4,13-15,19H2,(H2,37,45)(H2,38,46)(H,40,41,42)
InChIKeyXOZSSIMZIOSXLD-UHFFFAOYSA-N
MW620.69 g/mol
LogP2.74
Rot. Bonds9

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

2-[2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]ethyl]-2-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide (PubChem CID 70647571) has the molecular formula C34H33FN8O3 and a molecular weight of 620.69 g/mol. Its IUPAC name is 2-[2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]ethyl]-2-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide.

Molecular Properties

Compound Name2-[2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]ethyl]-2-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide
PubChem CID70647571
Molecular FormulaC34H33FN8O3
Molecular Weight620.69 g/mol
Exact Mass620.27
IUPAC Name2-[2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]ethyl]-2-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide
SMILESN#CC1CCCN1C(=O)CNCCC1(c2nc(-c3ccc(F)cc3)n[nH]2)c2ccc(C(N)=O)cc2CCc2cc(C(N)=O)ccc21
InChIInChI=1S/C34H33FN8O3/c35-25-9-5-20(6-10-25)32-40-33(42-41-32)34(13-14-39-19-29(44)43-15-1-2-26(43)18-36)27-11-7-23(30(37)45)16-21(27)3-4-22-17-24(31(38)46)8-12-28(22)34/h5-12,16-17,26,39H,1-4,13-15,19H2,(H2,37,45)(H2,38,46)(H,40,41,42)
InChIKeyXOZSSIMZIOSXLD-UHFFFAOYSA-N
XLogP2.74
TPSA183.88 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500620.69
LogP ≤ 52.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]ethyl]-2-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-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-[2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]ethyl]-2-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide (CID 70647571) is 2-[2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]ethyl]-2-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-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-[2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]ethyl]-2-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-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-[2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]ethyl]-2-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide is N#CC1CCCN1C(=O)CNCCC1(c2nc(-c3ccc(F)cc3)n[nH]2)c2ccc(C(N)=O)cc2CCc2cc(C(N)=O)ccc21.
What is the InChIKey of 2-[2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]ethyl]-2-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide?
The InChIKey is XOZSSIMZIOSXLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33FN8O3/c35-25-9-5-20(6-10-25)32-40-33(42-41-32)34(13-14-39-19-29(44)43-15-1-2-26(43)18-36)27-11-7-23(30(37)45)16-21(27)3-4-22-17-24(31(38)46)8-12-28(22)34/h5-12,16-17,26,39H,1-4,13-15,19H2,(H2,37,45)(H2,38,46)(H,40,41,42).
What are the key properties of 2-[2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]ethyl]-2-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide?
2-[2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]ethyl]-2-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-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 620.69 g/mol, XLogP of 2.74, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]ethyl]-2-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-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 70647571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).