5-[2-[2-[3-(2-fluoroethoxy)phenyl]imidazo[1,2-a]pyrimidin-7-yl]acetyl]-1-methylpyrazole-4-carboxylic acid

C21H18FN5O4 — CID 58446951

IUPAC5-[2-[2-[3-(2-fluoroethoxy)phenyl]imidazo[1,2-a]pyrimidin-7-yl]acetyl]-1-methylpyrazole-4-carboxylic acid
SMILESCn1ncc(C(=O)O)c1C(=O)Cc1ccn2cc(-c3cccc(OCCF)c3)nc2n1
InChIInChI=1S/C21H18FN5O4/c1-26-19(16(11-23-26)20(29)30)18(28)10-14-5-7-27-12-17(25-21(27)24-14)13-3-2-4-15(9-13)31-8-6-22/h2-5,7,9,11-12H,6,8,10H2,1H3,(H,29,30)
InChIKeyNTUAJXXMHQCGSU-UHFFFAOYSA-N
MW423.40 g/mol
LogP2.60
Rot. Bonds8

About 5-[2-[2-[3-(2-fluoroethoxy)phenyl]imidazo[1,2-a]pyrimidin-7-yl]acetyl]-1-methylpyrazole-4-carboxylic acid

5-[2-[2-[3-(2-fluoroethoxy)phenyl]imidazo[1,2-a]pyrimidin-7-yl]acetyl]-1-methylpyrazole-4-carboxylic acid (PubChem CID 58446951) has the molecular formula C21H18FN5O4 and a molecular weight of 423.40 g/mol. Its IUPAC name is 5-[2-[2-[3-(2-fluoroethoxy)phenyl]imidazo[1,2-a]pyrimidin-7-yl]acetyl]-1-methylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[2-[2-[3-(2-fluoroethoxy)phenyl]imidazo[1,2-a]pyrimidin-7-yl]acetyl]-1-methylpyrazole-4-carboxylic acid
PubChem CID58446951
Molecular FormulaC21H18FN5O4
Molecular Weight423.40 g/mol
Exact Mass423.13
IUPAC Name5-[2-[2-[3-(2-fluoroethoxy)phenyl]imidazo[1,2-a]pyrimidin-7-yl]acetyl]-1-methylpyrazole-4-carboxylic acid
SMILESCn1ncc(C(=O)O)c1C(=O)Cc1ccn2cc(-c3cccc(OCCF)c3)nc2n1
InChIInChI=1S/C21H18FN5O4/c1-26-19(16(11-23-26)20(29)30)18(28)10-14-5-7-27-12-17(25-21(27)24-14)13-3-2-4-15(9-13)31-8-6-22/h2-5,7,9,11-12H,6,8,10H2,1H3,(H,29,30)
InChIKeyNTUAJXXMHQCGSU-UHFFFAOYSA-N
XLogP2.60
TPSA111.61 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.40
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[2-[3-(2-fluoroethoxy)phenyl]imidazo[1,2-a]pyrimidin-7-yl]acetyl]-1-methylpyrazole-4-carboxylic acid?
The IUPAC name of 5-[2-[2-[3-(2-fluoroethoxy)phenyl]imidazo[1,2-a]pyrimidin-7-yl]acetyl]-1-methylpyrazole-4-carboxylic acid (CID 58446951) is 5-[2-[2-[3-(2-fluoroethoxy)phenyl]imidazo[1,2-a]pyrimidin-7-yl]acetyl]-1-methylpyrazole-4-carboxylic acid.
What is the SMILES notation for 5-[2-[2-[3-(2-fluoroethoxy)phenyl]imidazo[1,2-a]pyrimidin-7-yl]acetyl]-1-methylpyrazole-4-carboxylic acid?
The canonical SMILES for 5-[2-[2-[3-(2-fluoroethoxy)phenyl]imidazo[1,2-a]pyrimidin-7-yl]acetyl]-1-methylpyrazole-4-carboxylic acid is Cn1ncc(C(=O)O)c1C(=O)Cc1ccn2cc(-c3cccc(OCCF)c3)nc2n1.
What is the InChIKey of 5-[2-[2-[3-(2-fluoroethoxy)phenyl]imidazo[1,2-a]pyrimidin-7-yl]acetyl]-1-methylpyrazole-4-carboxylic acid?
The InChIKey is NTUAJXXMHQCGSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN5O4/c1-26-19(16(11-23-26)20(29)30)18(28)10-14-5-7-27-12-17(25-21(27)24-14)13-3-2-4-15(9-13)31-8-6-22/h2-5,7,9,11-12H,6,8,10H2,1H3,(H,29,30).
What are the key properties of 5-[2-[2-[3-(2-fluoroethoxy)phenyl]imidazo[1,2-a]pyrimidin-7-yl]acetyl]-1-methylpyrazole-4-carboxylic acid?
5-[2-[2-[3-(2-fluoroethoxy)phenyl]imidazo[1,2-a]pyrimidin-7-yl]acetyl]-1-methylpyrazole-4-carboxylic acid has a molecular weight of 423.40 g/mol, XLogP of 2.60, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[2-[3-(2-fluoroethoxy)phenyl]imidazo[1,2-a]pyrimidin-7-yl]acetyl]-1-methylpyrazole-4-carboxylic acid is sourced from PubChem (CID 58446951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).