2-[(2R)-2-[[2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-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

C40H43FN8O4 — CID 135999987

IUPAC2-[(2R)-2-[[2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-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
SMILESC[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)N1[C@H](C#N)C[C@@H]2C[C@@H]21
InChIInChI=1S/C40H43FN8O4/c1-23(43-22-35(50)48-31(21-42)18-28-19-34(28)48)20-40(38-44-39(53)49(45-38)30-12-10-29(41)11-13-30)32-14-8-26(36(51)46(2)3)16-24(32)6-7-25-17-27(9-15-33(25)40)37(52)47(4)5/h8-17,23,28,31,34,43H,6-7,18-20,22H2,1-5H3,(H,44,45,53)/t23-,28-,31+,34+/m1/s1
InChIKeyKSWQEWSMTKKMKQ-IUNGDRIPSA-N
MW718.83 g/mol
LogP3.42
Rot. Bonds9

About 2-[(2R)-2-[[2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-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-[(2R)-2-[[2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-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 135999987) has the molecular formula C40H43FN8O4 and a molecular weight of 718.83 g/mol. Its IUPAC name is 2-[(2R)-2-[[2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-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 Name2-[(2R)-2-[[2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-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 CID135999987
Molecular FormulaC40H43FN8O4
Molecular Weight718.83 g/mol
Exact Mass718.34
IUPAC Name2-[(2R)-2-[[2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-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
SMILESC[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)N1[C@H](C#N)C[C@@H]2C[C@@H]21
InChIInChI=1S/C40H43FN8O4/c1-23(43-22-35(50)48-31(21-42)18-28-19-34(28)48)20-40(38-44-39(53)49(45-38)30-12-10-29(41)11-13-30)32-14-8-26(36(51)46(2)3)16-24(32)6-7-25-17-27(9-15-33(25)40)37(52)47(4)5/h8-17,23,28,31,34,43H,6-7,18-20,22H2,1-5H3,(H,44,45,53)/t23-,28-,31+,34+/m1/s1
InChIKeyKSWQEWSMTKKMKQ-IUNGDRIPSA-N
XLogP3.42
TPSA147.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms53
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500718.83
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[(2R)-2-[[2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-2-[[2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-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-[(2R)-2-[[2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-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 135999987) is 2-[(2R)-2-[[2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-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-[(2R)-2-[[2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-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-[(2R)-2-[[2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-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)N1[C@H](C#N)C[C@@H]2C[C@@H]21.
What is the InChIKey of 2-[(2R)-2-[[2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-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 KSWQEWSMTKKMKQ-IUNGDRIPSA-N. The full InChI is InChI=1S/C40H43FN8O4/c1-23(43-22-35(50)48-31(21-42)18-28-19-34(28)48)20-40(38-44-39(53)49(45-38)30-12-10-29(41)11-13-30)32-14-8-26(36(51)46(2)3)16-24(32)6-7-25-17-27(9-15-33(25)40)37(52)47(4)5/h8-17,23,28,31,34,43H,6-7,18-20,22H2,1-5H3,(H,44,45,53)/t23-,28-,31+,34+/m1/s1.
What are the key properties of 2-[(2R)-2-[[2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-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-[(2R)-2-[[2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-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 718.83 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-[(2R)-2-[[2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-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 135999987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).