N-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-7-methoxy-1H-indazole-3-carboxamide

C22H20N4O4 — CID 122508705

IUPACN-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-7-methoxy-1H-indazole-3-carboxamide
SMILESCOc1cccc2c(C(=O)Nc3cccc(C#C[C@]4(O)CCN(C)C4=O)c3)n[nH]c12
InChIInChI=1S/C22H20N4O4/c1-26-12-11-22(29,21(26)28)10-9-14-5-3-6-15(13-14)23-20(27)19-16-7-4-8-17(30-2)18(16)24-25-19/h3-8,13,29H,11-12H2,1-2H3,(H,23,27)(H,24,25)/t22-/m0/s1
InChIKeyGZPXBGLBIXQGPC-QFIPXVFZSA-N
MW404.43 g/mol
LogP1.77
Rot. Bonds3

About N-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-7-methoxy-1H-indazole-3-carboxamide

N-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-7-methoxy-1H-indazole-3-carboxamide (PubChem CID 122508705) has the molecular formula C22H20N4O4 and a molecular weight of 404.43 g/mol. Its IUPAC name is N-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-7-methoxy-1H-indazole-3-carboxamide.

Molecular Properties

Compound NameN-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-7-methoxy-1H-indazole-3-carboxamide
PubChem CID122508705
Molecular FormulaC22H20N4O4
Molecular Weight404.43 g/mol
Exact Mass404.15
IUPAC NameN-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-7-methoxy-1H-indazole-3-carboxamide
SMILESCOc1cccc2c(C(=O)Nc3cccc(C#C[C@]4(O)CCN(C)C4=O)c3)n[nH]c12
InChIInChI=1S/C22H20N4O4/c1-26-12-11-22(29,21(26)28)10-9-14-5-3-6-15(13-14)23-20(27)19-16-7-4-8-17(30-2)18(16)24-25-19/h3-8,13,29H,11-12H2,1-2H3,(H,23,27)(H,24,25)/t22-/m0/s1
InChIKeyGZPXBGLBIXQGPC-QFIPXVFZSA-N
XLogP1.77
TPSA107.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.43
LogP ≤ 51.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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]-7-methoxy-1H-indazole-3-carboxamide?
The IUPAC name of N-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-7-methoxy-1H-indazole-3-carboxamide (CID 122508705) is N-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-7-methoxy-1H-indazole-3-carboxamide.
What is the SMILES notation for N-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-7-methoxy-1H-indazole-3-carboxamide?
The canonical SMILES for N-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-7-methoxy-1H-indazole-3-carboxamide is COc1cccc2c(C(=O)Nc3cccc(C#C[C@]4(O)CCN(C)C4=O)c3)n[nH]c12.
What is the InChIKey of N-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-7-methoxy-1H-indazole-3-carboxamide?
The InChIKey is GZPXBGLBIXQGPC-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H20N4O4/c1-26-12-11-22(29,21(26)28)10-9-14-5-3-6-15(13-14)23-20(27)19-16-7-4-8-17(30-2)18(16)24-25-19/h3-8,13,29H,11-12H2,1-2H3,(H,23,27)(H,24,25)/t22-/m0/s1.
What are the key properties of N-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-7-methoxy-1H-indazole-3-carboxamide?
N-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-7-methoxy-1H-indazole-3-carboxamide has a molecular weight of 404.43 g/mol, XLogP of 1.77, 3 rotatable bonds, 3 hydrogen bond donors, and 5 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]-7-methoxy-1H-indazole-3-carboxamide is sourced from PubChem (CID 122508705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).