2-[(2R)-2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]propyl]-2-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]-6-N,13-N-dimethyltricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide

C37H38FN7O4 — CID 70646588

IUPAC2-[(2R)-2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]propyl]-2-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]-6-N,13-N-dimethyltricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide
SMILESCNC(=O)c1ccc2c(c1)CCc1cc(C(=O)NC)ccc1C2(C[C@@H](C)NCC(=O)N1CCCC1C#N)c1nnc(-c2ccc(F)cc2)o1
InChIInChI=1S/C37H38FN7O4/c1-22(42-21-32(46)45-16-4-5-29(45)20-39)19-37(36-44-43-35(49-36)23-8-12-28(38)13-9-23)30-14-10-26(33(47)40-2)17-24(30)6-7-25-18-27(34(48)41-3)11-15-31(25)37/h8-15,17-18,22,29,42H,4-7,16,19,21H2,1-3H3,(H,40,47)(H,41,48)/t22-,29?/m1/s1
InChIKeyNTAJHAWNASPKGG-DMDVIOLWSA-N
MW663.75 g/mol
LogP3.91
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,13-N-dimethyltricyclo[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,13-N-dimethyltricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide (PubChem CID 70646588) has the molecular formula C37H38FN7O4 and a molecular weight of 663.75 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,13-N-dimethyltricyclo[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,13-N-dimethyltricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide
PubChem CID70646588
Molecular FormulaC37H38FN7O4
Molecular Weight663.75 g/mol
Exact Mass663.30
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,13-N-dimethyltricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide
SMILESCNC(=O)c1ccc2c(c1)CCc1cc(C(=O)NC)ccc1C2(C[C@@H](C)NCC(=O)N1CCCC1C#N)c1nnc(-c2ccc(F)cc2)o1
InChIInChI=1S/C37H38FN7O4/c1-22(42-21-32(46)45-16-4-5-29(45)20-39)19-37(36-44-43-35(49-36)23-8-12-28(38)13-9-23)30-14-10-26(33(47)40-2)17-24(30)6-7-25-18-27(34(48)41-3)11-15-31(25)37/h8-15,17-18,22,29,42H,4-7,16,19,21H2,1-3H3,(H,40,47)(H,41,48)/t22-,29?/m1/s1
InChIKeyNTAJHAWNASPKGG-DMDVIOLWSA-N
XLogP3.91
TPSA153.25 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500663.75
LogP ≤ 53.91
H-Bond Donors ≤ 53
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,13-N-dimethyltricyclo[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,13-N-dimethyltricyclo[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,13-N-dimethyltricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide (CID 70646588) 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,13-N-dimethyltricyclo[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,13-N-dimethyltricyclo[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,13-N-dimethyltricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide is CNC(=O)c1ccc2c(c1)CCc1cc(C(=O)NC)ccc1C2(C[C@@H](C)NCC(=O)N1CCCC1C#N)c1nnc(-c2ccc(F)cc2)o1.
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,13-N-dimethyltricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide?
The InChIKey is NTAJHAWNASPKGG-DMDVIOLWSA-N. The full InChI is InChI=1S/C37H38FN7O4/c1-22(42-21-32(46)45-16-4-5-29(45)20-39)19-37(36-44-43-35(49-36)23-8-12-28(38)13-9-23)30-14-10-26(33(47)40-2)17-24(30)6-7-25-18-27(34(48)41-3)11-15-31(25)37/h8-15,17-18,22,29,42H,4-7,16,19,21H2,1-3H3,(H,40,47)(H,41,48)/t22-,29?/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,13-N-dimethyltricyclo[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,13-N-dimethyltricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide has a molecular weight of 663.75 g/mol, XLogP of 3.91, 9 rotatable bonds, 3 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,13-N-dimethyltricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide is sourced from PubChem (CID 70646588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).