2-[(2R)-2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]propyl]-2-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-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

C39H42FN7O4 — CID 70646579

IUPAC2-[(2R)-2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]propyl]-2-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-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(c2nnc(-c3ccc(F)cc3)o2)c2ccc(C(=O)N(C)C)cc2CCc2cc(C(=O)N(C)C)ccc21)NCC(=O)N1CCCC1C#N
InChIInChI=1S/C39H42FN7O4/c1-24(42-23-34(48)47-18-6-7-31(47)22-41)21-39(38-44-43-35(51-38)25-10-14-30(40)15-11-25)32-16-12-28(36(49)45(2)3)19-26(32)8-9-27-20-29(13-17-33(27)39)37(50)46(4)5/h10-17,19-20,24,31,42H,6-9,18,21,23H2,1-5H3/t24-,31?/m1/s1
InChIKeyBGCAHXKFQNUNPI-LZDHLTRGSA-N
MW691.81 g/mol
LogP4.60
Rot. Bonds9

About 2-[(2R)-2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]propyl]-2-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-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-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]propyl]-2-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-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 70646579) has the molecular formula C39H42FN7O4 and a molecular weight of 691.81 g/mol. Its IUPAC name is 2-[(2R)-2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]propyl]-2-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-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-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]propyl]-2-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-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 CID70646579
Molecular FormulaC39H42FN7O4
Molecular Weight691.81 g/mol
Exact Mass691.33
IUPAC Name2-[(2R)-2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]propyl]-2-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-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(c2nnc(-c3ccc(F)cc3)o2)c2ccc(C(=O)N(C)C)cc2CCc2cc(C(=O)N(C)C)ccc21)NCC(=O)N1CCCC1C#N
InChIInChI=1S/C39H42FN7O4/c1-24(42-23-34(48)47-18-6-7-31(47)22-41)21-39(38-44-43-35(51-38)25-10-14-30(40)15-11-25)32-16-12-28(36(49)45(2)3)19-26(32)8-9-27-20-29(13-17-33(27)39)37(50)46(4)5/h10-17,19-20,24,31,42H,6-9,18,21,23H2,1-5H3/t24-,31?/m1/s1
InChIKeyBGCAHXKFQNUNPI-LZDHLTRGSA-N
XLogP4.60
TPSA135.67 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500691.81
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[(2R)-2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]propyl]-2-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-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-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]propyl]-2-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-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-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]propyl]-2-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-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 70646579) is 2-[(2R)-2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]propyl]-2-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-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-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]propyl]-2-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-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-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]propyl]-2-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-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(c2nnc(-c3ccc(F)cc3)o2)c2ccc(C(=O)N(C)C)cc2CCc2cc(C(=O)N(C)C)ccc21)NCC(=O)N1CCCC1C#N.
What is the InChIKey of 2-[(2R)-2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]propyl]-2-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-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 BGCAHXKFQNUNPI-LZDHLTRGSA-N. The full InChI is InChI=1S/C39H42FN7O4/c1-24(42-23-34(48)47-18-6-7-31(47)22-41)21-39(38-44-43-35(51-38)25-10-14-30(40)15-11-25)32-16-12-28(36(49)45(2)3)19-26(32)8-9-27-20-29(13-17-33(27)39)37(50)46(4)5/h10-17,19-20,24,31,42H,6-9,18,21,23H2,1-5H3/t24-,31?/m1/s1.
What are the key properties of 2-[(2R)-2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]propyl]-2-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-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-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]propyl]-2-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-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 691.81 g/mol, XLogP of 4.60, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]propyl]-2-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-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 70646579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).