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

C22H24ClN9O — CID 162656686

IUPAC(2S)-2-[[3-[4-[(4-pyridin-2-yltriazol-1-yl)methyl]phenyl]-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-1-carboximidamide;hydrochloride
SMILESCl.[H]/N=C(\N)N1CCC[C@H]1Cc1nc(-c2ccc(Cn3cc(-c4ccccn4)nn3)cc2)no1
InChIInChI=1S/C22H23N9O.ClH/c23-22(24)31-11-3-4-17(31)12-20-26-21(28-32-20)16-8-6-15(7-9-16)13-30-14-19(27-29-30)18-5-1-2-10-25-18;/h1-2,5-10,14,17H,3-4,11-13H2,(H3,23,24);1H/t17-;/m0./s1
InChIKeyPITNGBJYBKSVDX-LMOVPXPDSA-N
MW465.95 g/mol
LogP2.76
Rot. Bonds6

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

(2S)-2-[[3-[4-[(4-pyridin-2-yltriazol-1-yl)methyl]phenyl]-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-1-carboximidamide;hydrochloride (PubChem CID 162656686) has the molecular formula C22H24ClN9O and a molecular weight of 465.95 g/mol. Its IUPAC name is (2S)-2-[[3-[4-[(4-pyridin-2-yltriazol-1-yl)methyl]phenyl]-1,2,4-oxadiazol-5-yl]methyl]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]methyl]pyrrolidine-1-carboximidamide;hydrochloride
PubChem CID162656686
Molecular FormulaC22H24ClN9O
Molecular Weight465.95 g/mol
Exact Mass465.18
IUPAC Name(2S)-2-[[3-[4-[(4-pyridin-2-yltriazol-1-yl)methyl]phenyl]-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-1-carboximidamide;hydrochloride
SMILESCl.[H]/N=C(\N)N1CCC[C@H]1Cc1nc(-c2ccc(Cn3cc(-c4ccccn4)nn3)cc2)no1
InChIInChI=1S/C22H23N9O.ClH/c23-22(24)31-11-3-4-17(31)12-20-26-21(28-32-20)16-8-6-15(7-9-16)13-30-14-19(27-29-30)18-5-1-2-10-25-18;/h1-2,5-10,14,17H,3-4,11-13H2,(H3,23,24);1H/t17-;/m0./s1
InChIKeyPITNGBJYBKSVDX-LMOVPXPDSA-N
XLogP2.76
TPSA135.63 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.95
LogP ≤ 52.76
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'}

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

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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]methyl]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]methyl]pyrrolidine-1-carboximidamide;hydrochloride (CID 162656686) is (2S)-2-[[3-[4-[(4-pyridin-2-yltriazol-1-yl)methyl]phenyl]-1,2,4-oxadiazol-5-yl]methyl]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]methyl]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]methyl]pyrrolidine-1-carboximidamide;hydrochloride is Cl.[H]/N=C(\N)N1CCC[C@H]1Cc1nc(-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]methyl]pyrrolidine-1-carboximidamide;hydrochloride?
The InChIKey is PITNGBJYBKSVDX-LMOVPXPDSA-N. The full InChI is InChI=1S/C22H23N9O.ClH/c23-22(24)31-11-3-4-17(31)12-20-26-21(28-32-20)16-8-6-15(7-9-16)13-30-14-19(27-29-30)18-5-1-2-10-25-18;/h1-2,5-10,14,17H,3-4,11-13H2,(H3,23,24);1H/t17-;/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]methyl]pyrrolidine-1-carboximidamide;hydrochloride?
(2S)-2-[[3-[4-[(4-pyridin-2-yltriazol-1-yl)methyl]phenyl]-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-1-carboximidamide;hydrochloride has a molecular weight of 465.95 g/mol, XLogP of 2.76, 6 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]methyl]pyrrolidine-1-carboximidamide;hydrochloride is sourced from PubChem (CID 162656686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).