1-[3-[2-[(3S)-1,3-dimethyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-methoxypyrazolo[5,4-b]pyridine-3-carboxamide

C22H21N5O3 — CID 121480075

IUPAC1-[3-[2-[(3S)-1,3-dimethyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-methoxypyrazolo[5,4-b]pyridine-3-carboxamide
SMILESCOc1ccc2c(C(N)=O)nn(-c3cccc(C#C[C@]4(C)CCN(C)C4=O)c3)c2n1
InChIInChI=1S/C22H21N5O3/c1-22(11-12-26(2)21(22)29)10-9-14-5-4-6-15(13-14)27-20-16(18(25-27)19(23)28)7-8-17(24-20)30-3/h4-8,13H,11-12H2,1-3H3,(H2,23,28)/t22-/m1/s1
InChIKeyCYJYNSPOSWMSKT-JOCHJYFZSA-N
MW403.44 g/mol
LogP1.75
Rot. Bonds3

About 1-[3-[2-[(3S)-1,3-dimethyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-methoxypyrazolo[5,4-b]pyridine-3-carboxamide

1-[3-[2-[(3S)-1,3-dimethyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-methoxypyrazolo[5,4-b]pyridine-3-carboxamide (PubChem CID 121480075) has the molecular formula C22H21N5O3 and a molecular weight of 403.44 g/mol. Its IUPAC name is 1-[3-[2-[(3S)-1,3-dimethyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-methoxypyrazolo[5,4-b]pyridine-3-carboxamide.

Molecular Properties

Compound Name1-[3-[2-[(3S)-1,3-dimethyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-methoxypyrazolo[5,4-b]pyridine-3-carboxamide
PubChem CID121480075
Molecular FormulaC22H21N5O3
Molecular Weight403.44 g/mol
Exact Mass403.16
IUPAC Name1-[3-[2-[(3S)-1,3-dimethyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-methoxypyrazolo[5,4-b]pyridine-3-carboxamide
SMILESCOc1ccc2c(C(N)=O)nn(-c3cccc(C#C[C@]4(C)CCN(C)C4=O)c3)c2n1
InChIInChI=1S/C22H21N5O3/c1-22(11-12-26(2)21(22)29)10-9-14-5-4-6-15(13-14)27-20-16(18(25-27)19(23)28)7-8-17(24-20)30-3/h4-8,13H,11-12H2,1-3H3,(H2,23,28)/t22-/m1/s1
InChIKeyCYJYNSPOSWMSKT-JOCHJYFZSA-N
XLogP1.75
TPSA103.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.44
LogP ≤ 51.75
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 1-[3-[2-[(3S)-1,3-dimethyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-methoxypyrazolo[5,4-b]pyridine-3-carboxamide?
The IUPAC name of 1-[3-[2-[(3S)-1,3-dimethyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-methoxypyrazolo[5,4-b]pyridine-3-carboxamide (CID 121480075) is 1-[3-[2-[(3S)-1,3-dimethyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-methoxypyrazolo[5,4-b]pyridine-3-carboxamide.
What is the SMILES notation for 1-[3-[2-[(3S)-1,3-dimethyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-methoxypyrazolo[5,4-b]pyridine-3-carboxamide?
The canonical SMILES for 1-[3-[2-[(3S)-1,3-dimethyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-methoxypyrazolo[5,4-b]pyridine-3-carboxamide is COc1ccc2c(C(N)=O)nn(-c3cccc(C#C[C@]4(C)CCN(C)C4=O)c3)c2n1.
What is the InChIKey of 1-[3-[2-[(3S)-1,3-dimethyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-methoxypyrazolo[5,4-b]pyridine-3-carboxamide?
The InChIKey is CYJYNSPOSWMSKT-JOCHJYFZSA-N. The full InChI is InChI=1S/C22H21N5O3/c1-22(11-12-26(2)21(22)29)10-9-14-5-4-6-15(13-14)27-20-16(18(25-27)19(23)28)7-8-17(24-20)30-3/h4-8,13H,11-12H2,1-3H3,(H2,23,28)/t22-/m1/s1.
What are the key properties of 1-[3-[2-[(3S)-1,3-dimethyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-methoxypyrazolo[5,4-b]pyridine-3-carboxamide?
1-[3-[2-[(3S)-1,3-dimethyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-methoxypyrazolo[5,4-b]pyridine-3-carboxamide has a molecular weight of 403.44 g/mol, XLogP of 1.75, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-[(3S)-1,3-dimethyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-methoxypyrazolo[5,4-b]pyridine-3-carboxamide is sourced from PubChem (CID 121480075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).