[(2S,4R)-4-amino-2-(4-chlorophenyl)pyrrolidin-1-yl]-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)methanone

C18H18ClN5O — CID 130423712

IUPAC[(2S,4R)-4-amino-2-(4-chlorophenyl)pyrrolidin-1-yl]-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)methanone
SMILESCc1[nH]nc2ncc(C(=O)N3C[C@H](N)C[C@H]3c3ccc(Cl)cc3)cc12
InChIInChI=1S/C18H18ClN5O/c1-10-15-6-12(8-21-17(15)23-22-10)18(25)24-9-14(20)7-16(24)11-2-4-13(19)5-3-11/h2-6,8,14,16H,7,9,20H2,1H3,(H,21,22,23)/t14-,16+/m1/s1
InChIKeyVXHSAFXRNQQQHD-ZBFHGGJFSA-N
MW355.83 g/mol
LogP2.83
Rot. Bonds2

About [(2S,4R)-4-amino-2-(4-chlorophenyl)pyrrolidin-1-yl]-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)methanone

[(2S,4R)-4-amino-2-(4-chlorophenyl)pyrrolidin-1-yl]-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)methanone (PubChem CID 130423712) has the molecular formula C18H18ClN5O and a molecular weight of 355.83 g/mol. Its IUPAC name is [(2S,4R)-4-amino-2-(4-chlorophenyl)pyrrolidin-1-yl]-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)methanone.

Molecular Properties

Compound Name[(2S,4R)-4-amino-2-(4-chlorophenyl)pyrrolidin-1-yl]-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)methanone
PubChem CID130423712
Molecular FormulaC18H18ClN5O
Molecular Weight355.83 g/mol
Exact Mass355.12
IUPAC Name[(2S,4R)-4-amino-2-(4-chlorophenyl)pyrrolidin-1-yl]-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)methanone
SMILESCc1[nH]nc2ncc(C(=O)N3C[C@H](N)C[C@H]3c3ccc(Cl)cc3)cc12
InChIInChI=1S/C18H18ClN5O/c1-10-15-6-12(8-21-17(15)23-22-10)18(25)24-9-14(20)7-16(24)11-2-4-13(19)5-3-11/h2-6,8,14,16H,7,9,20H2,1H3,(H,21,22,23)/t14-,16+/m1/s1
InChIKeyVXHSAFXRNQQQHD-ZBFHGGJFSA-N
XLogP2.83
TPSA87.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.83
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(2S,4R)-4-amino-2-(4-chlorophenyl)pyrrolidin-1-yl]-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)methanone?
The IUPAC name of [(2S,4R)-4-amino-2-(4-chlorophenyl)pyrrolidin-1-yl]-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)methanone (CID 130423712) is [(2S,4R)-4-amino-2-(4-chlorophenyl)pyrrolidin-1-yl]-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)methanone.
What is the SMILES notation for [(2S,4R)-4-amino-2-(4-chlorophenyl)pyrrolidin-1-yl]-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)methanone?
The canonical SMILES for [(2S,4R)-4-amino-2-(4-chlorophenyl)pyrrolidin-1-yl]-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)methanone is Cc1[nH]nc2ncc(C(=O)N3C[C@H](N)C[C@H]3c3ccc(Cl)cc3)cc12.
What is the InChIKey of [(2S,4R)-4-amino-2-(4-chlorophenyl)pyrrolidin-1-yl]-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)methanone?
The InChIKey is VXHSAFXRNQQQHD-ZBFHGGJFSA-N. The full InChI is InChI=1S/C18H18ClN5O/c1-10-15-6-12(8-21-17(15)23-22-10)18(25)24-9-14(20)7-16(24)11-2-4-13(19)5-3-11/h2-6,8,14,16H,7,9,20H2,1H3,(H,21,22,23)/t14-,16+/m1/s1.
What are the key properties of [(2S,4R)-4-amino-2-(4-chlorophenyl)pyrrolidin-1-yl]-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)methanone?
[(2S,4R)-4-amino-2-(4-chlorophenyl)pyrrolidin-1-yl]-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)methanone has a molecular weight of 355.83 g/mol, XLogP of 2.83, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4R)-4-amino-2-(4-chlorophenyl)pyrrolidin-1-yl]-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)methanone is sourced from PubChem (CID 130423712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).