3-amino-2-[2-[5-fluoro-1-(2-morpholin-4-ylethyl)indazol-3-yl]ethynyl]-5-methylpyridine-4-carboxylic acid

C22H22FN5O3 — CID 172822611

IUPAC3-amino-2-[2-[5-fluoro-1-(2-morpholin-4-ylethyl)indazol-3-yl]ethynyl]-5-methylpyridine-4-carboxylic acid
SMILESCc1cnc(C#Cc2nn(CCN3CCOCC3)c3ccc(F)cc23)c(N)c1C(=O)O
InChIInChI=1S/C22H22FN5O3/c1-14-13-25-18(21(24)20(14)22(29)30)4-3-17-16-12-15(23)2-5-19(16)28(26-17)7-6-27-8-10-31-11-9-27/h2,5,12-13H,6-11,24H2,1H3,(H,29,30)
InChIKeyUKRZQHJNYXUTJX-UHFFFAOYSA-N
MW423.45 g/mol
LogP1.89
Rot. Bonds4

About 3-amino-2-[2-[5-fluoro-1-(2-morpholin-4-ylethyl)indazol-3-yl]ethynyl]-5-methylpyridine-4-carboxylic acid

3-amino-2-[2-[5-fluoro-1-(2-morpholin-4-ylethyl)indazol-3-yl]ethynyl]-5-methylpyridine-4-carboxylic acid (PubChem CID 172822611) has the molecular formula C22H22FN5O3 and a molecular weight of 423.45 g/mol. Its IUPAC name is 3-amino-2-[2-[5-fluoro-1-(2-morpholin-4-ylethyl)indazol-3-yl]ethynyl]-5-methylpyridine-4-carboxylic acid.

Molecular Properties

Compound Name3-amino-2-[2-[5-fluoro-1-(2-morpholin-4-ylethyl)indazol-3-yl]ethynyl]-5-methylpyridine-4-carboxylic acid
PubChem CID172822611
Molecular FormulaC22H22FN5O3
Molecular Weight423.45 g/mol
Exact Mass423.17
IUPAC Name3-amino-2-[2-[5-fluoro-1-(2-morpholin-4-ylethyl)indazol-3-yl]ethynyl]-5-methylpyridine-4-carboxylic acid
SMILESCc1cnc(C#Cc2nn(CCN3CCOCC3)c3ccc(F)cc23)c(N)c1C(=O)O
InChIInChI=1S/C22H22FN5O3/c1-14-13-25-18(21(24)20(14)22(29)30)4-3-17-16-12-15(23)2-5-19(16)28(26-17)7-6-27-8-10-31-11-9-27/h2,5,12-13H,6-11,24H2,1H3,(H,29,30)
InChIKeyUKRZQHJNYXUTJX-UHFFFAOYSA-N
XLogP1.89
TPSA106.50 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.45
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 3-amino-2-[2-[5-fluoro-1-(2-morpholin-4-ylethyl)indazol-3-yl]ethynyl]-5-methylpyridine-4-carboxylic acid?
The IUPAC name of 3-amino-2-[2-[5-fluoro-1-(2-morpholin-4-ylethyl)indazol-3-yl]ethynyl]-5-methylpyridine-4-carboxylic acid (CID 172822611) is 3-amino-2-[2-[5-fluoro-1-(2-morpholin-4-ylethyl)indazol-3-yl]ethynyl]-5-methylpyridine-4-carboxylic acid.
What is the SMILES notation for 3-amino-2-[2-[5-fluoro-1-(2-morpholin-4-ylethyl)indazol-3-yl]ethynyl]-5-methylpyridine-4-carboxylic acid?
The canonical SMILES for 3-amino-2-[2-[5-fluoro-1-(2-morpholin-4-ylethyl)indazol-3-yl]ethynyl]-5-methylpyridine-4-carboxylic acid is Cc1cnc(C#Cc2nn(CCN3CCOCC3)c3ccc(F)cc23)c(N)c1C(=O)O.
What is the InChIKey of 3-amino-2-[2-[5-fluoro-1-(2-morpholin-4-ylethyl)indazol-3-yl]ethynyl]-5-methylpyridine-4-carboxylic acid?
The InChIKey is UKRZQHJNYXUTJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN5O3/c1-14-13-25-18(21(24)20(14)22(29)30)4-3-17-16-12-15(23)2-5-19(16)28(26-17)7-6-27-8-10-31-11-9-27/h2,5,12-13H,6-11,24H2,1H3,(H,29,30).
What are the key properties of 3-amino-2-[2-[5-fluoro-1-(2-morpholin-4-ylethyl)indazol-3-yl]ethynyl]-5-methylpyridine-4-carboxylic acid?
3-amino-2-[2-[5-fluoro-1-(2-morpholin-4-ylethyl)indazol-3-yl]ethynyl]-5-methylpyridine-4-carboxylic acid has a molecular weight of 423.45 g/mol, XLogP of 1.89, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-[2-[5-fluoro-1-(2-morpholin-4-ylethyl)indazol-3-yl]ethynyl]-5-methylpyridine-4-carboxylic acid is sourced from PubChem (CID 172822611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).