5-(5-cyano-2-cyclopropylphenyl)-N-[(3R,5S)-1-cyano-5-(triazol-1-ylmethyl)pyrrolidin-3-yl]-1,3,4-oxadiazole-2-carboxamide

C21H19N9O2 — CID 168909222

IUPAC5-(5-cyano-2-cyclopropylphenyl)-N-[(3R,5S)-1-cyano-5-(triazol-1-ylmethyl)pyrrolidin-3-yl]-1,3,4-oxadiazole-2-carboxamide
SMILESN#Cc1ccc(C2CC2)c(-c2nnc(C(=O)N[C@@H]3C[C@@H](Cn4ccnn4)N(C#N)C3)o2)c1
InChIInChI=1S/C21H19N9O2/c22-9-13-1-4-17(14-2-3-14)18(7-13)20-26-27-21(32-20)19(31)25-15-8-16(29(10-15)12-23)11-30-6-5-24-28-30/h1,4-7,14-16H,2-3,8,10-11H2,(H,25,31)/t15-,16+/m1/s1
InChIKeyYVSMDORCCRBFGM-CVEARBPZSA-N
MW429.44 g/mol
LogP1.43
Rot. Bonds6

About 5-(5-cyano-2-cyclopropylphenyl)-N-[(3R,5S)-1-cyano-5-(triazol-1-ylmethyl)pyrrolidin-3-yl]-1,3,4-oxadiazole-2-carboxamide

5-(5-cyano-2-cyclopropylphenyl)-N-[(3R,5S)-1-cyano-5-(triazol-1-ylmethyl)pyrrolidin-3-yl]-1,3,4-oxadiazole-2-carboxamide (PubChem CID 168909222) has the molecular formula C21H19N9O2 and a molecular weight of 429.44 g/mol. Its IUPAC name is 5-(5-cyano-2-cyclopropylphenyl)-N-[(3R,5S)-1-cyano-5-(triazol-1-ylmethyl)pyrrolidin-3-yl]-1,3,4-oxadiazole-2-carboxamide.

Molecular Properties

Compound Name5-(5-cyano-2-cyclopropylphenyl)-N-[(3R,5S)-1-cyano-5-(triazol-1-ylmethyl)pyrrolidin-3-yl]-1,3,4-oxadiazole-2-carboxamide
PubChem CID168909222
Molecular FormulaC21H19N9O2
Molecular Weight429.44 g/mol
Exact Mass429.17
IUPAC Name5-(5-cyano-2-cyclopropylphenyl)-N-[(3R,5S)-1-cyano-5-(triazol-1-ylmethyl)pyrrolidin-3-yl]-1,3,4-oxadiazole-2-carboxamide
SMILESN#Cc1ccc(C2CC2)c(-c2nnc(C(=O)N[C@@H]3C[C@@H](Cn4ccnn4)N(C#N)C3)o2)c1
InChIInChI=1S/C21H19N9O2/c22-9-13-1-4-17(14-2-3-14)18(7-13)20-26-27-21(32-20)19(31)25-15-8-16(29(10-15)12-23)11-30-6-5-24-28-30/h1,4-7,14-16H,2-3,8,10-11H2,(H,25,31)/t15-,16+/m1/s1
InChIKeyYVSMDORCCRBFGM-CVEARBPZSA-N
XLogP1.43
TPSA149.55 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.44
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(5-cyano-2-cyclopropylphenyl)-N-[(3R,5S)-1-cyano-5-(triazol-1-ylmethyl)pyrrolidin-3-yl]-1,3,4-oxadiazole-2-carboxamide?
The IUPAC name of 5-(5-cyano-2-cyclopropylphenyl)-N-[(3R,5S)-1-cyano-5-(triazol-1-ylmethyl)pyrrolidin-3-yl]-1,3,4-oxadiazole-2-carboxamide (CID 168909222) is 5-(5-cyano-2-cyclopropylphenyl)-N-[(3R,5S)-1-cyano-5-(triazol-1-ylmethyl)pyrrolidin-3-yl]-1,3,4-oxadiazole-2-carboxamide.
What is the SMILES notation for 5-(5-cyano-2-cyclopropylphenyl)-N-[(3R,5S)-1-cyano-5-(triazol-1-ylmethyl)pyrrolidin-3-yl]-1,3,4-oxadiazole-2-carboxamide?
The canonical SMILES for 5-(5-cyano-2-cyclopropylphenyl)-N-[(3R,5S)-1-cyano-5-(triazol-1-ylmethyl)pyrrolidin-3-yl]-1,3,4-oxadiazole-2-carboxamide is N#Cc1ccc(C2CC2)c(-c2nnc(C(=O)N[C@@H]3C[C@@H](Cn4ccnn4)N(C#N)C3)o2)c1.
What is the InChIKey of 5-(5-cyano-2-cyclopropylphenyl)-N-[(3R,5S)-1-cyano-5-(triazol-1-ylmethyl)pyrrolidin-3-yl]-1,3,4-oxadiazole-2-carboxamide?
The InChIKey is YVSMDORCCRBFGM-CVEARBPZSA-N. The full InChI is InChI=1S/C21H19N9O2/c22-9-13-1-4-17(14-2-3-14)18(7-13)20-26-27-21(32-20)19(31)25-15-8-16(29(10-15)12-23)11-30-6-5-24-28-30/h1,4-7,14-16H,2-3,8,10-11H2,(H,25,31)/t15-,16+/m1/s1.
What are the key properties of 5-(5-cyano-2-cyclopropylphenyl)-N-[(3R,5S)-1-cyano-5-(triazol-1-ylmethyl)pyrrolidin-3-yl]-1,3,4-oxadiazole-2-carboxamide?
5-(5-cyano-2-cyclopropylphenyl)-N-[(3R,5S)-1-cyano-5-(triazol-1-ylmethyl)pyrrolidin-3-yl]-1,3,4-oxadiazole-2-carboxamide has a molecular weight of 429.44 g/mol, XLogP of 1.43, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-cyano-2-cyclopropylphenyl)-N-[(3R,5S)-1-cyano-5-(triazol-1-ylmethyl)pyrrolidin-3-yl]-1,3,4-oxadiazole-2-carboxamide is sourced from PubChem (CID 168909222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).