4-[2-acetamido-6-chloro-7-(2-fluoro-6-methoxyphenyl)imidazo[1,2-a]pyridin-3-yl]piperazine-1-carboxylic acid

C21H21ClFN5O4 — CID 135283724

IUPAC4-[2-acetamido-6-chloro-7-(2-fluoro-6-methoxyphenyl)imidazo[1,2-a]pyridin-3-yl]piperazine-1-carboxylic acid
SMILESCOc1cccc(F)c1-c1cc2nc(NC(C)=O)c(N3CCN(C(=O)O)CC3)n2cc1Cl
InChIInChI=1S/C21H21ClFN5O4/c1-12(29)24-19-20(26-6-8-27(9-7-26)21(30)31)28-11-14(22)13(10-17(28)25-19)18-15(23)4-3-5-16(18)32-2/h3-5,10-11H,6-9H2,1-2H3,(H,24,29)(H,30,31)
InChIKeyCVXCWTYXRUETHN-UHFFFAOYSA-N
MW461.88 g/mol
LogP3.56
Rot. Bonds4

About 4-[2-acetamido-6-chloro-7-(2-fluoro-6-methoxyphenyl)imidazo[1,2-a]pyridin-3-yl]piperazine-1-carboxylic acid

4-[2-acetamido-6-chloro-7-(2-fluoro-6-methoxyphenyl)imidazo[1,2-a]pyridin-3-yl]piperazine-1-carboxylic acid (PubChem CID 135283724) has the molecular formula C21H21ClFN5O4 and a molecular weight of 461.88 g/mol. Its IUPAC name is 4-[2-acetamido-6-chloro-7-(2-fluoro-6-methoxyphenyl)imidazo[1,2-a]pyridin-3-yl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[2-acetamido-6-chloro-7-(2-fluoro-6-methoxyphenyl)imidazo[1,2-a]pyridin-3-yl]piperazine-1-carboxylic acid
PubChem CID135283724
Molecular FormulaC21H21ClFN5O4
Molecular Weight461.88 g/mol
Exact Mass461.13
IUPAC Name4-[2-acetamido-6-chloro-7-(2-fluoro-6-methoxyphenyl)imidazo[1,2-a]pyridin-3-yl]piperazine-1-carboxylic acid
SMILESCOc1cccc(F)c1-c1cc2nc(NC(C)=O)c(N3CCN(C(=O)O)CC3)n2cc1Cl
InChIInChI=1S/C21H21ClFN5O4/c1-12(29)24-19-20(26-6-8-27(9-7-26)21(30)31)28-11-14(22)13(10-17(28)25-19)18-15(23)4-3-5-16(18)32-2/h3-5,10-11H,6-9H2,1-2H3,(H,24,29)(H,30,31)
InChIKeyCVXCWTYXRUETHN-UHFFFAOYSA-N
XLogP3.56
TPSA99.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.88
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[2-acetamido-6-chloro-7-(2-fluoro-6-methoxyphenyl)imidazo[1,2-a]pyridin-3-yl]piperazine-1-carboxylic acid?
The IUPAC name of 4-[2-acetamido-6-chloro-7-(2-fluoro-6-methoxyphenyl)imidazo[1,2-a]pyridin-3-yl]piperazine-1-carboxylic acid (CID 135283724) is 4-[2-acetamido-6-chloro-7-(2-fluoro-6-methoxyphenyl)imidazo[1,2-a]pyridin-3-yl]piperazine-1-carboxylic acid.
What is the SMILES notation for 4-[2-acetamido-6-chloro-7-(2-fluoro-6-methoxyphenyl)imidazo[1,2-a]pyridin-3-yl]piperazine-1-carboxylic acid?
The canonical SMILES for 4-[2-acetamido-6-chloro-7-(2-fluoro-6-methoxyphenyl)imidazo[1,2-a]pyridin-3-yl]piperazine-1-carboxylic acid is COc1cccc(F)c1-c1cc2nc(NC(C)=O)c(N3CCN(C(=O)O)CC3)n2cc1Cl.
What is the InChIKey of 4-[2-acetamido-6-chloro-7-(2-fluoro-6-methoxyphenyl)imidazo[1,2-a]pyridin-3-yl]piperazine-1-carboxylic acid?
The InChIKey is CVXCWTYXRUETHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClFN5O4/c1-12(29)24-19-20(26-6-8-27(9-7-26)21(30)31)28-11-14(22)13(10-17(28)25-19)18-15(23)4-3-5-16(18)32-2/h3-5,10-11H,6-9H2,1-2H3,(H,24,29)(H,30,31).
What are the key properties of 4-[2-acetamido-6-chloro-7-(2-fluoro-6-methoxyphenyl)imidazo[1,2-a]pyridin-3-yl]piperazine-1-carboxylic acid?
4-[2-acetamido-6-chloro-7-(2-fluoro-6-methoxyphenyl)imidazo[1,2-a]pyridin-3-yl]piperazine-1-carboxylic acid has a molecular weight of 461.88 g/mol, XLogP of 3.56, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-acetamido-6-chloro-7-(2-fluoro-6-methoxyphenyl)imidazo[1,2-a]pyridin-3-yl]piperazine-1-carboxylic acid is sourced from PubChem (CID 135283724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).