2-[(2S)-2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]propyl]-2-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-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

C39H43FN8O3 — CID 70647182

IUPAC2-[(2S)-2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]propyl]-2-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-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
SMILESC[C@@H](CC1(c2nc(-c3ccc(F)cc3)n[nH]2)c2ccc(C(=O)N(C)C)cc2CCc2cc(C(=O)N(C)C)ccc21)NCC(=O)N1CCCC1C#N
InChIInChI=1S/C39H43FN8O3/c1-24(42-23-34(49)48-18-6-7-31(48)22-41)21-39(38-43-35(44-45-38)25-10-14-30(40)15-11-25)32-16-12-28(36(50)46(2)3)19-26(32)8-9-27-20-29(13-17-33(27)39)37(51)47(4)5/h10-17,19-20,24,31,42H,6-9,18,21,23H2,1-5H3,(H,43,44,45)/t24-,31?/m0/s1
InChIKeyQTRPTBIWXKGXTL-ACXKHFGCSA-N
MW690.82 g/mol
LogP4.33
Rot. Bonds9

About 2-[(2S)-2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]propyl]-2-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-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-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]propyl]-2-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-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 70647182) has the molecular formula C39H43FN8O3 and a molecular weight of 690.82 g/mol. Its IUPAC name is 2-[(2S)-2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]propyl]-2-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-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 Name2-[(2S)-2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]propyl]-2-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-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 CID70647182
Molecular FormulaC39H43FN8O3
Molecular Weight690.82 g/mol
Exact Mass690.34
IUPAC Name2-[(2S)-2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]propyl]-2-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-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
SMILESC[C@@H](CC1(c2nc(-c3ccc(F)cc3)n[nH]2)c2ccc(C(=O)N(C)C)cc2CCc2cc(C(=O)N(C)C)ccc21)NCC(=O)N1CCCC1C#N
InChIInChI=1S/C39H43FN8O3/c1-24(42-23-34(49)48-18-6-7-31(48)22-41)21-39(38-43-35(44-45-38)25-10-14-30(40)15-11-25)32-16-12-28(36(50)46(2)3)19-26(32)8-9-27-20-29(13-17-33(27)39)37(51)47(4)5/h10-17,19-20,24,31,42H,6-9,18,21,23H2,1-5H3,(H,43,44,45)/t24-,31?/m0/s1
InChIKeyQTRPTBIWXKGXTL-ACXKHFGCSA-N
XLogP4.33
TPSA138.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500690.82
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[(2S)-2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]propyl]-2-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]propyl]-2-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-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-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]propyl]-2-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-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 70647182) is 2-[(2S)-2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]propyl]-2-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-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-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]propyl]-2-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-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-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]propyl]-2-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-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(c2nc(-c3ccc(F)cc3)n[nH]2)c2ccc(C(=O)N(C)C)cc2CCc2cc(C(=O)N(C)C)ccc21)NCC(=O)N1CCCC1C#N.
What is the InChIKey of 2-[(2S)-2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]propyl]-2-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-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 QTRPTBIWXKGXTL-ACXKHFGCSA-N. The full InChI is InChI=1S/C39H43FN8O3/c1-24(42-23-34(49)48-18-6-7-31(48)22-41)21-39(38-43-35(44-45-38)25-10-14-30(40)15-11-25)32-16-12-28(36(50)46(2)3)19-26(32)8-9-27-20-29(13-17-33(27)39)37(51)47(4)5/h10-17,19-20,24,31,42H,6-9,18,21,23H2,1-5H3,(H,43,44,45)/t24-,31?/m0/s1.
What are the key properties of 2-[(2S)-2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]propyl]-2-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-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-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]propyl]-2-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-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 690.82 g/mol, XLogP of 4.33, 9 rotatable bonds, 2 hydrogen bond donors, and 7 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-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-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 70647182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).