methyl 4-fluoro-1-[4-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]-2-pyridinyl]indazole-3-carboxylate

C21H17FN4O4 — CID 123559080

IUPACmethyl 4-fluoro-1-[4-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]-2-pyridinyl]indazole-3-carboxylate
SMILESCOC(=O)c1nn(-c2cc(C#CC3(O)CCN(C)C3=O)ccn2)c2cccc(F)c12
InChIInChI=1S/C21H17FN4O4/c1-25-11-9-21(29,20(25)28)8-6-13-7-10-23-16(12-13)26-15-5-3-4-14(22)17(15)18(24-26)19(27)30-2/h3-5,7,10,12,29H,9,11H2,1-2H3
InChIKeyBANNWZIYTHQCBE-UHFFFAOYSA-N
MW408.39 g/mol
LogP1.29
Rot. Bonds2

About methyl 4-fluoro-1-[4-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]-2-pyridinyl]indazole-3-carboxylate

methyl 4-fluoro-1-[4-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]-2-pyridinyl]indazole-3-carboxylate (PubChem CID 123559080) has the molecular formula C21H17FN4O4 and a molecular weight of 408.39 g/mol. Its IUPAC name is methyl 4-fluoro-1-[4-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]-2-pyridinyl]indazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-fluoro-1-[4-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]-2-pyridinyl]indazole-3-carboxylate
PubChem CID123559080
Molecular FormulaC21H17FN4O4
Molecular Weight408.39 g/mol
Exact Mass408.12
IUPAC Namemethyl 4-fluoro-1-[4-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]-2-pyridinyl]indazole-3-carboxylate
SMILESCOC(=O)c1nn(-c2cc(C#CC3(O)CCN(C)C3=O)ccn2)c2cccc(F)c12
InChIInChI=1S/C21H17FN4O4/c1-25-11-9-21(29,20(25)28)8-6-13-7-10-23-16(12-13)26-15-5-3-4-14(22)17(15)18(24-26)19(27)30-2/h3-5,7,10,12,29H,9,11H2,1-2H3
InChIKeyBANNWZIYTHQCBE-UHFFFAOYSA-N
XLogP1.29
TPSA97.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.39
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze methyl 4-fluoro-1-[4-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]-2-pyridinyl]indazole-3-carboxylate with MolForge

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Related Compounds

US9605005, Example 54
CID 117923543
US9605005, Example 52
CID 117923525
US9605005, Example 71
CID 117911769
US9605005, Example 63
CID 117912027
US9605005, Example 10
CID 117923567
US9605005, Example 65
CID 117912018
US9605005, Example 142
CID 117911664
US9605005, Example 8
CID 117923597
US9605005, Example 7
CID 117923598
US9605005, Example 141
CID 117923606
5-fluoro-1-[4-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrol-3-yl]ethynyl]-2-pyridinyl]indazole-3-carboxamide
CID 137349262
5-fluoro-1-[4-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]-2-pyridinyl]indazole-3-carboxylic acid
CID 145978639

Frequently Asked Questions

What is the IUPAC name of methyl 4-fluoro-1-[4-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]-2-pyridinyl]indazole-3-carboxylate?
The IUPAC name of methyl 4-fluoro-1-[4-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]-2-pyridinyl]indazole-3-carboxylate (CID 123559080) is methyl 4-fluoro-1-[4-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]-2-pyridinyl]indazole-3-carboxylate.
What is the SMILES notation for methyl 4-fluoro-1-[4-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]-2-pyridinyl]indazole-3-carboxylate?
The canonical SMILES for methyl 4-fluoro-1-[4-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]-2-pyridinyl]indazole-3-carboxylate is COC(=O)c1nn(-c2cc(C#CC3(O)CCN(C)C3=O)ccn2)c2cccc(F)c12.
What is the InChIKey of methyl 4-fluoro-1-[4-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]-2-pyridinyl]indazole-3-carboxylate?
The InChIKey is BANNWZIYTHQCBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN4O4/c1-25-11-9-21(29,20(25)28)8-6-13-7-10-23-16(12-13)26-15-5-3-4-14(22)17(15)18(24-26)19(27)30-2/h3-5,7,10,12,29H,9,11H2,1-2H3.
What are the key properties of methyl 4-fluoro-1-[4-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]-2-pyridinyl]indazole-3-carboxylate?
methyl 4-fluoro-1-[4-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]-2-pyridinyl]indazole-3-carboxylate has a molecular weight of 408.39 g/mol, XLogP of 1.29, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-fluoro-1-[4-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]-2-pyridinyl]indazole-3-carboxylate is sourced from PubChem (CID 123559080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).