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

C35H34FN7O4 — CID 70646587

IUPAC2-[(2S)-2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]propyl]-2-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]tricyclo[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(N)=O)cc2CCc2cc(C(N)=O)ccc21)NCC(=O)N1CCCC1C#N
InChIInChI=1S/C35H34FN7O4/c1-20(40-19-30(44)43-14-2-3-27(43)18-37)17-35(34-42-41-33(47-34)21-6-10-26(36)11-7-21)28-12-8-24(31(38)45)15-22(28)4-5-23-16-25(32(39)46)9-13-29(23)35/h6-13,15-16,20,27,40H,2-5,14,17,19H2,1H3,(H2,38,45)(H2,39,46)/t20-,27?/m0/s1
InChIKeyCISSOWMWOCJTGW-SVQMELKDSA-N
MW635.70 g/mol
LogP3.39
Rot. Bonds9

About 2-[(2S)-2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]propyl]-2-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]tricyclo[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-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide (PubChem CID 70646587) has the molecular formula C35H34FN7O4 and a molecular weight of 635.70 g/mol. Its IUPAC name is 2-[(2S)-2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]propyl]-2-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]tricyclo[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-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide
PubChem CID70646587
Molecular FormulaC35H34FN7O4
Molecular Weight635.70 g/mol
Exact Mass635.27
IUPAC Name2-[(2S)-2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]propyl]-2-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]tricyclo[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(N)=O)cc2CCc2cc(C(N)=O)ccc21)NCC(=O)N1CCCC1C#N
InChIInChI=1S/C35H34FN7O4/c1-20(40-19-30(44)43-14-2-3-27(43)18-37)17-35(34-42-41-33(47-34)21-6-10-26(36)11-7-21)28-12-8-24(31(38)45)15-22(28)4-5-23-16-25(32(39)46)9-13-29(23)35/h6-13,15-16,20,27,40H,2-5,14,17,19H2,1H3,(H2,38,45)(H2,39,46)/t20-,27?/m0/s1
InChIKeyCISSOWMWOCJTGW-SVQMELKDSA-N
XLogP3.39
TPSA181.23 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500635.70
LogP ≤ 53.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-[(2S)-2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]propyl]-2-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-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-[(2S)-2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]propyl]-2-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-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-[(2S)-2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]propyl]-2-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide (CID 70646587) is 2-[(2S)-2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]propyl]-2-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-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-[(2S)-2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]propyl]-2-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-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-[(2S)-2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]propyl]-2-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]tricyclo[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(N)=O)cc2CCc2cc(C(N)=O)ccc21)NCC(=O)N1CCCC1C#N.
What is the InChIKey of 2-[(2S)-2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]propyl]-2-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide?
The InChIKey is CISSOWMWOCJTGW-SVQMELKDSA-N. The full InChI is InChI=1S/C35H34FN7O4/c1-20(40-19-30(44)43-14-2-3-27(43)18-37)17-35(34-42-41-33(47-34)21-6-10-26(36)11-7-21)28-12-8-24(31(38)45)15-22(28)4-5-23-16-25(32(39)46)9-13-29(23)35/h6-13,15-16,20,27,40H,2-5,14,17,19H2,1H3,(H2,38,45)(H2,39,46)/t20-,27?/m0/s1.
What are the key properties of 2-[(2S)-2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]propyl]-2-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]tricyclo[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-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-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 635.70 g/mol, XLogP of 3.39, 9 rotatable bonds, 3 hydrogen bond donors, and 8 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-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-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 70646587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).