2-[3-[5-(1-aminoethyl)-1,3,4-oxadiazol-2-yl]-5-[(2R)-2-ethynylpyrrolidine-1-carbonyl]phenyl]benzonitrile

C24H21N5O2 — CID 143127287

IUPAC2-[3-[5-(1-aminoethyl)-1,3,4-oxadiazol-2-yl]-5-[(2R)-2-ethynylpyrrolidine-1-carbonyl]phenyl]benzonitrile
SMILESC#C[C@H]1CCCN1C(=O)c1cc(-c2nnc(C(C)N)o2)cc(-c2ccccc2C#N)c1
InChIInChI=1S/C24H21N5O2/c1-3-20-8-6-10-29(20)24(30)19-12-17(21-9-5-4-7-16(21)14-25)11-18(13-19)23-28-27-22(31-23)15(2)26/h1,4-5,7,9,11-13,15,20H,6,8,10,26H2,2H3/t15?,20-/m0/s1
InChIKeyFHGIVIPRJXSEET-MBABXSBOSA-N
MW411.47 g/mol
LogP3.53
Rot. Bonds4

About 2-[3-[5-(1-aminoethyl)-1,3,4-oxadiazol-2-yl]-5-[(2R)-2-ethynylpyrrolidine-1-carbonyl]phenyl]benzonitrile

2-[3-[5-(1-aminoethyl)-1,3,4-oxadiazol-2-yl]-5-[(2R)-2-ethynylpyrrolidine-1-carbonyl]phenyl]benzonitrile (PubChem CID 143127287) has the molecular formula C24H21N5O2 and a molecular weight of 411.47 g/mol. Its IUPAC name is 2-[3-[5-(1-aminoethyl)-1,3,4-oxadiazol-2-yl]-5-[(2R)-2-ethynylpyrrolidine-1-carbonyl]phenyl]benzonitrile.

Molecular Properties

Compound Name2-[3-[5-(1-aminoethyl)-1,3,4-oxadiazol-2-yl]-5-[(2R)-2-ethynylpyrrolidine-1-carbonyl]phenyl]benzonitrile
PubChem CID143127287
Molecular FormulaC24H21N5O2
Molecular Weight411.47 g/mol
Exact Mass411.17
IUPAC Name2-[3-[5-(1-aminoethyl)-1,3,4-oxadiazol-2-yl]-5-[(2R)-2-ethynylpyrrolidine-1-carbonyl]phenyl]benzonitrile
SMILESC#C[C@H]1CCCN1C(=O)c1cc(-c2nnc(C(C)N)o2)cc(-c2ccccc2C#N)c1
InChIInChI=1S/C24H21N5O2/c1-3-20-8-6-10-29(20)24(30)19-12-17(21-9-5-4-7-16(21)14-25)11-18(13-19)23-28-27-22(31-23)15(2)26/h1,4-5,7,9,11-13,15,20H,6,8,10,26H2,2H3/t15?,20-/m0/s1
InChIKeyFHGIVIPRJXSEET-MBABXSBOSA-N
XLogP3.53
TPSA109.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.47
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[5-(1-aminoethyl)-1,3,4-oxadiazol-2-yl]-5-[(2R)-2-ethynylpyrrolidine-1-carbonyl]phenyl]benzonitrile?
The IUPAC name of 2-[3-[5-(1-aminoethyl)-1,3,4-oxadiazol-2-yl]-5-[(2R)-2-ethynylpyrrolidine-1-carbonyl]phenyl]benzonitrile (CID 143127287) is 2-[3-[5-(1-aminoethyl)-1,3,4-oxadiazol-2-yl]-5-[(2R)-2-ethynylpyrrolidine-1-carbonyl]phenyl]benzonitrile.
What is the SMILES notation for 2-[3-[5-(1-aminoethyl)-1,3,4-oxadiazol-2-yl]-5-[(2R)-2-ethynylpyrrolidine-1-carbonyl]phenyl]benzonitrile?
The canonical SMILES for 2-[3-[5-(1-aminoethyl)-1,3,4-oxadiazol-2-yl]-5-[(2R)-2-ethynylpyrrolidine-1-carbonyl]phenyl]benzonitrile is C#C[C@H]1CCCN1C(=O)c1cc(-c2nnc(C(C)N)o2)cc(-c2ccccc2C#N)c1.
What is the InChIKey of 2-[3-[5-(1-aminoethyl)-1,3,4-oxadiazol-2-yl]-5-[(2R)-2-ethynylpyrrolidine-1-carbonyl]phenyl]benzonitrile?
The InChIKey is FHGIVIPRJXSEET-MBABXSBOSA-N. The full InChI is InChI=1S/C24H21N5O2/c1-3-20-8-6-10-29(20)24(30)19-12-17(21-9-5-4-7-16(21)14-25)11-18(13-19)23-28-27-22(31-23)15(2)26/h1,4-5,7,9,11-13,15,20H,6,8,10,26H2,2H3/t15?,20-/m0/s1.
What are the key properties of 2-[3-[5-(1-aminoethyl)-1,3,4-oxadiazol-2-yl]-5-[(2R)-2-ethynylpyrrolidine-1-carbonyl]phenyl]benzonitrile?
2-[3-[5-(1-aminoethyl)-1,3,4-oxadiazol-2-yl]-5-[(2R)-2-ethynylpyrrolidine-1-carbonyl]phenyl]benzonitrile has a molecular weight of 411.47 g/mol, XLogP of 3.53, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[5-(1-aminoethyl)-1,3,4-oxadiazol-2-yl]-5-[(2R)-2-ethynylpyrrolidine-1-carbonyl]phenyl]benzonitrile is sourced from PubChem (CID 143127287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).