4-ethynyl-5-[4-[(5-fluoro-1H-indazol-3-yl)amino]quinazolin-2-yl]-1,2-dihydroindazol-3-one

C24H14FN7O — CID 58935839

IUPAC4-ethynyl-5-[4-[(5-fluoro-1H-indazol-3-yl)amino]quinazolin-2-yl]-1,2-dihydroindazol-3-one
SMILESC#Cc1c(-c2nc(Nc3n[nH]c4ccc(F)cc34)c3ccccc3n2)ccc2[nH][nH]c(=O)c12
InChIInChI=1S/C24H14FN7O/c1-2-13-14(8-10-19-20(13)24(33)32-30-19)21-26-17-6-4-3-5-15(17)22(27-21)28-23-16-11-12(25)7-9-18(16)29-31-23/h1,3-11H,(H2,30,32,33)(H2,26,27,28,29,31)
InChIKeyHXZGWERGAFVZIA-UHFFFAOYSA-N
MW435.42 g/mol
LogP4.21
Rot. Bonds3

About 4-ethynyl-5-[4-[(5-fluoro-1H-indazol-3-yl)amino]quinazolin-2-yl]-1,2-dihydroindazol-3-one

4-ethynyl-5-[4-[(5-fluoro-1H-indazol-3-yl)amino]quinazolin-2-yl]-1,2-dihydroindazol-3-one (PubChem CID 58935839) has the molecular formula C24H14FN7O and a molecular weight of 435.42 g/mol. Its IUPAC name is 4-ethynyl-5-[4-[(5-fluoro-1H-indazol-3-yl)amino]quinazolin-2-yl]-1,2-dihydroindazol-3-one.

Molecular Properties

Compound Name4-ethynyl-5-[4-[(5-fluoro-1H-indazol-3-yl)amino]quinazolin-2-yl]-1,2-dihydroindazol-3-one
PubChem CID58935839
Molecular FormulaC24H14FN7O
Molecular Weight435.42 g/mol
Exact Mass435.12
IUPAC Name4-ethynyl-5-[4-[(5-fluoro-1H-indazol-3-yl)amino]quinazolin-2-yl]-1,2-dihydroindazol-3-one
SMILESC#Cc1c(-c2nc(Nc3n[nH]c4ccc(F)cc34)c3ccccc3n2)ccc2[nH][nH]c(=O)c12
InChIInChI=1S/C24H14FN7O/c1-2-13-14(8-10-19-20(13)24(33)32-30-19)21-26-17-6-4-3-5-15(17)22(27-21)28-23-16-11-12(25)7-9-18(16)29-31-23/h1,3-11H,(H2,30,32,33)(H2,26,27,28,29,31)
InChIKeyHXZGWERGAFVZIA-UHFFFAOYSA-N
XLogP4.21
TPSA115.14 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.42
LogP ≤ 54.21
H-Bond Donors ≤ 54
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 4-ethynyl-5-[4-[(5-fluoro-1H-indazol-3-yl)amino]quinazolin-2-yl]-1,2-dihydroindazol-3-one?
The IUPAC name of 4-ethynyl-5-[4-[(5-fluoro-1H-indazol-3-yl)amino]quinazolin-2-yl]-1,2-dihydroindazol-3-one (CID 58935839) is 4-ethynyl-5-[4-[(5-fluoro-1H-indazol-3-yl)amino]quinazolin-2-yl]-1,2-dihydroindazol-3-one.
What is the SMILES notation for 4-ethynyl-5-[4-[(5-fluoro-1H-indazol-3-yl)amino]quinazolin-2-yl]-1,2-dihydroindazol-3-one?
The canonical SMILES for 4-ethynyl-5-[4-[(5-fluoro-1H-indazol-3-yl)amino]quinazolin-2-yl]-1,2-dihydroindazol-3-one is C#Cc1c(-c2nc(Nc3n[nH]c4ccc(F)cc34)c3ccccc3n2)ccc2[nH][nH]c(=O)c12.
What is the InChIKey of 4-ethynyl-5-[4-[(5-fluoro-1H-indazol-3-yl)amino]quinazolin-2-yl]-1,2-dihydroindazol-3-one?
The InChIKey is HXZGWERGAFVZIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H14FN7O/c1-2-13-14(8-10-19-20(13)24(33)32-30-19)21-26-17-6-4-3-5-15(17)22(27-21)28-23-16-11-12(25)7-9-18(16)29-31-23/h1,3-11H,(H2,30,32,33)(H2,26,27,28,29,31).
What are the key properties of 4-ethynyl-5-[4-[(5-fluoro-1H-indazol-3-yl)amino]quinazolin-2-yl]-1,2-dihydroindazol-3-one?
4-ethynyl-5-[4-[(5-fluoro-1H-indazol-3-yl)amino]quinazolin-2-yl]-1,2-dihydroindazol-3-one has a molecular weight of 435.42 g/mol, XLogP of 4.21, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethynyl-5-[4-[(5-fluoro-1H-indazol-3-yl)amino]quinazolin-2-yl]-1,2-dihydroindazol-3-one is sourced from PubChem (CID 58935839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).