N-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-methoxy-2H-pyrazolo[3,4-b]pyridine-3-carboxamide

C21H19N5O4 — CID 122508433

IUPACN-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-methoxy-2H-pyrazolo[3,4-b]pyridine-3-carboxamide
SMILESCOc1ccc2c(C(=O)Nc3cccc(C#C[C@]4(O)CCN(C)C4=O)c3)[nH]nc2n1
InChIInChI=1S/C21H19N5O4/c1-26-11-10-21(29,20(26)28)9-8-13-4-3-5-14(12-13)22-19(27)17-15-6-7-16(30-2)23-18(15)25-24-17/h3-7,12,29H,10-11H2,1-2H3,(H,22,27)(H,23,24,25)/t21-/m0/s1
InChIKeyIYLRJLPIRRCUJI-NRFANRHFSA-N
MW405.41 g/mol
LogP1.16
Rot. Bonds3

About N-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-methoxy-2H-pyrazolo[3,4-b]pyridine-3-carboxamide

N-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-methoxy-2H-pyrazolo[3,4-b]pyridine-3-carboxamide (PubChem CID 122508433) has the molecular formula C21H19N5O4 and a molecular weight of 405.41 g/mol. Its IUPAC name is N-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-methoxy-2H-pyrazolo[3,4-b]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-methoxy-2H-pyrazolo[3,4-b]pyridine-3-carboxamide
PubChem CID122508433
Molecular FormulaC21H19N5O4
Molecular Weight405.41 g/mol
Exact Mass405.14
IUPAC NameN-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-methoxy-2H-pyrazolo[3,4-b]pyridine-3-carboxamide
SMILESCOc1ccc2c(C(=O)Nc3cccc(C#C[C@]4(O)CCN(C)C4=O)c3)[nH]nc2n1
InChIInChI=1S/C21H19N5O4/c1-26-11-10-21(29,20(26)28)9-8-13-4-3-5-14(12-13)22-19(27)17-15-6-7-16(30-2)23-18(15)25-24-17/h3-7,12,29H,10-11H2,1-2H3,(H,22,27)(H,23,24,25)/t21-/m0/s1
InChIKeyIYLRJLPIRRCUJI-NRFANRHFSA-N
XLogP1.16
TPSA120.44 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.41
LogP ≤ 51.16
H-Bond Donors ≤ 53
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 N-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-methoxy-2H-pyrazolo[3,4-b]pyridine-3-carboxamide?
The IUPAC name of N-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-methoxy-2H-pyrazolo[3,4-b]pyridine-3-carboxamide (CID 122508433) is N-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-methoxy-2H-pyrazolo[3,4-b]pyridine-3-carboxamide.
What is the SMILES notation for N-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-methoxy-2H-pyrazolo[3,4-b]pyridine-3-carboxamide?
The canonical SMILES for N-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-methoxy-2H-pyrazolo[3,4-b]pyridine-3-carboxamide is COc1ccc2c(C(=O)Nc3cccc(C#C[C@]4(O)CCN(C)C4=O)c3)[nH]nc2n1.
What is the InChIKey of N-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-methoxy-2H-pyrazolo[3,4-b]pyridine-3-carboxamide?
The InChIKey is IYLRJLPIRRCUJI-NRFANRHFSA-N. The full InChI is InChI=1S/C21H19N5O4/c1-26-11-10-21(29,20(26)28)9-8-13-4-3-5-14(12-13)22-19(27)17-15-6-7-16(30-2)23-18(15)25-24-17/h3-7,12,29H,10-11H2,1-2H3,(H,22,27)(H,23,24,25)/t21-/m0/s1.
What are the key properties of N-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-methoxy-2H-pyrazolo[3,4-b]pyridine-3-carboxamide?
N-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-methoxy-2H-pyrazolo[3,4-b]pyridine-3-carboxamide has a molecular weight of 405.41 g/mol, XLogP of 1.16, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-methoxy-2H-pyrazolo[3,4-b]pyridine-3-carboxamide is sourced from PubChem (CID 122508433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).