(2S)-2-[3-[4-[(4-pyridin-2-yltriazol-1-yl)methyl]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide;hydrochloride

C21H22ClN9O — CID 162648332

IUPAC(2S)-2-[3-[4-[(4-pyridin-2-yltriazol-1-yl)methyl]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide;hydrochloride
SMILESCl.[H]/N=C(\N)N1CCC[C@H]1c1nc(-c2ccc(Cn3cc(-c4ccccn4)nn3)cc2)no1
InChIInChI=1S/C21H21N9O.ClH/c22-21(23)30-11-3-5-18(30)20-25-19(27-31-20)15-8-6-14(7-9-15)12-29-13-17(26-28-29)16-4-1-2-10-24-16;/h1-2,4,6-10,13,18H,3,5,11-12H2,(H3,22,23);1H/t18-;/m0./s1
InChIKeyPSHVEEPPMUIGFR-FERBBOLQSA-N
MW451.92 g/mol
LogP2.89
Rot. Bonds5

About (2S)-2-[3-[4-[(4-pyridin-2-yltriazol-1-yl)methyl]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide;hydrochloride

(2S)-2-[3-[4-[(4-pyridin-2-yltriazol-1-yl)methyl]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide;hydrochloride (PubChem CID 162648332) has the molecular formula C21H22ClN9O and a molecular weight of 451.92 g/mol. Its IUPAC name is (2S)-2-[3-[4-[(4-pyridin-2-yltriazol-1-yl)methyl]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide;hydrochloride.

Molecular Properties

Compound Name(2S)-2-[3-[4-[(4-pyridin-2-yltriazol-1-yl)methyl]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide;hydrochloride
PubChem CID162648332
Molecular FormulaC21H22ClN9O
Molecular Weight451.92 g/mol
Exact Mass451.16
IUPAC Name(2S)-2-[3-[4-[(4-pyridin-2-yltriazol-1-yl)methyl]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide;hydrochloride
SMILESCl.[H]/N=C(\N)N1CCC[C@H]1c1nc(-c2ccc(Cn3cc(-c4ccccn4)nn3)cc2)no1
InChIInChI=1S/C21H21N9O.ClH/c22-21(23)30-11-3-5-18(30)20-25-19(27-31-20)15-8-6-14(7-9-15)12-29-13-17(26-28-29)16-4-1-2-10-24-16;/h1-2,4,6-10,13,18H,3,5,11-12H2,(H3,22,23);1H/t18-;/m0./s1
InChIKeyPSHVEEPPMUIGFR-FERBBOLQSA-N
XLogP2.89
TPSA135.63 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.92
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-[4-[(4-pyridin-2-yltriazol-1-yl)methyl]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide;hydrochloride?
The IUPAC name of (2S)-2-[3-[4-[(4-pyridin-2-yltriazol-1-yl)methyl]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide;hydrochloride (CID 162648332) is (2S)-2-[3-[4-[(4-pyridin-2-yltriazol-1-yl)methyl]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide;hydrochloride.
What is the SMILES notation for (2S)-2-[3-[4-[(4-pyridin-2-yltriazol-1-yl)methyl]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide;hydrochloride?
The canonical SMILES for (2S)-2-[3-[4-[(4-pyridin-2-yltriazol-1-yl)methyl]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide;hydrochloride is Cl.[H]/N=C(\N)N1CCC[C@H]1c1nc(-c2ccc(Cn3cc(-c4ccccn4)nn3)cc2)no1.
What is the InChIKey of (2S)-2-[3-[4-[(4-pyridin-2-yltriazol-1-yl)methyl]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide;hydrochloride?
The InChIKey is PSHVEEPPMUIGFR-FERBBOLQSA-N. The full InChI is InChI=1S/C21H21N9O.ClH/c22-21(23)30-11-3-5-18(30)20-25-19(27-31-20)15-8-6-14(7-9-15)12-29-13-17(26-28-29)16-4-1-2-10-24-16;/h1-2,4,6-10,13,18H,3,5,11-12H2,(H3,22,23);1H/t18-;/m0./s1.
What are the key properties of (2S)-2-[3-[4-[(4-pyridin-2-yltriazol-1-yl)methyl]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide;hydrochloride?
(2S)-2-[3-[4-[(4-pyridin-2-yltriazol-1-yl)methyl]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide;hydrochloride has a molecular weight of 451.92 g/mol, XLogP of 2.89, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-[4-[(4-pyridin-2-yltriazol-1-yl)methyl]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide;hydrochloride is sourced from PubChem (CID 162648332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).