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

C23H26ClFN4O3 — CID 135283694

IUPAC2-tert-butyl-4-[6-chloro-7-(2-fluoro-6-methoxyphenyl)imidazo[1,2-a]pyridin-3-yl]piperazine-1-carboxylic acid
SMILESCOc1cccc(F)c1-c1cc2ncc(N3CCN(C(=O)O)C(C(C)(C)C)C3)n2cc1Cl
InChIInChI=1S/C23H26ClFN4O3/c1-23(2,3)18-13-27(8-9-28(18)22(30)31)20-11-26-19-10-14(15(24)12-29(19)20)21-16(25)6-5-7-17(21)32-4/h5-7,10-12,18H,8-9,13H2,1-4H3,(H,30,31)
InChIKeyGBBPSBAAUFGJCE-UHFFFAOYSA-N
MW460.94 g/mol
LogP5.02
Rot. Bonds3

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

2-tert-butyl-4-[6-chloro-7-(2-fluoro-6-methoxyphenyl)imidazo[1,2-a]pyridin-3-yl]piperazine-1-carboxylic acid (PubChem CID 135283694) has the molecular formula C23H26ClFN4O3 and a molecular weight of 460.94 g/mol. Its IUPAC name is 2-tert-butyl-4-[6-chloro-7-(2-fluoro-6-methoxyphenyl)imidazo[1,2-a]pyridin-3-yl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name2-tert-butyl-4-[6-chloro-7-(2-fluoro-6-methoxyphenyl)imidazo[1,2-a]pyridin-3-yl]piperazine-1-carboxylic acid
PubChem CID135283694
Molecular FormulaC23H26ClFN4O3
Molecular Weight460.94 g/mol
Exact Mass460.17
IUPAC Name2-tert-butyl-4-[6-chloro-7-(2-fluoro-6-methoxyphenyl)imidazo[1,2-a]pyridin-3-yl]piperazine-1-carboxylic acid
SMILESCOc1cccc(F)c1-c1cc2ncc(N3CCN(C(=O)O)C(C(C)(C)C)C3)n2cc1Cl
InChIInChI=1S/C23H26ClFN4O3/c1-23(2,3)18-13-27(8-9-28(18)22(30)31)20-11-26-19-10-14(15(24)12-29(19)20)21-16(25)6-5-7-17(21)32-4/h5-7,10-12,18H,8-9,13H2,1-4H3,(H,30,31)
InChIKeyGBBPSBAAUFGJCE-UHFFFAOYSA-N
XLogP5.02
TPSA70.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.94
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-[6-chloro-7-(2-fluoro-6-methoxyphenyl)imidazo[1,2-a]pyridin-3-yl]piperazine-1-carboxylic acid?
The IUPAC name of 2-tert-butyl-4-[6-chloro-7-(2-fluoro-6-methoxyphenyl)imidazo[1,2-a]pyridin-3-yl]piperazine-1-carboxylic acid (CID 135283694) is 2-tert-butyl-4-[6-chloro-7-(2-fluoro-6-methoxyphenyl)imidazo[1,2-a]pyridin-3-yl]piperazine-1-carboxylic acid.
What is the SMILES notation for 2-tert-butyl-4-[6-chloro-7-(2-fluoro-6-methoxyphenyl)imidazo[1,2-a]pyridin-3-yl]piperazine-1-carboxylic acid?
The canonical SMILES for 2-tert-butyl-4-[6-chloro-7-(2-fluoro-6-methoxyphenyl)imidazo[1,2-a]pyridin-3-yl]piperazine-1-carboxylic acid is COc1cccc(F)c1-c1cc2ncc(N3CCN(C(=O)O)C(C(C)(C)C)C3)n2cc1Cl.
What is the InChIKey of 2-tert-butyl-4-[6-chloro-7-(2-fluoro-6-methoxyphenyl)imidazo[1,2-a]pyridin-3-yl]piperazine-1-carboxylic acid?
The InChIKey is GBBPSBAAUFGJCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClFN4O3/c1-23(2,3)18-13-27(8-9-28(18)22(30)31)20-11-26-19-10-14(15(24)12-29(19)20)21-16(25)6-5-7-17(21)32-4/h5-7,10-12,18H,8-9,13H2,1-4H3,(H,30,31).
What are the key properties of 2-tert-butyl-4-[6-chloro-7-(2-fluoro-6-methoxyphenyl)imidazo[1,2-a]pyridin-3-yl]piperazine-1-carboxylic acid?
2-tert-butyl-4-[6-chloro-7-(2-fluoro-6-methoxyphenyl)imidazo[1,2-a]pyridin-3-yl]piperazine-1-carboxylic acid has a molecular weight of 460.94 g/mol, XLogP of 5.02, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-[6-chloro-7-(2-fluoro-6-methoxyphenyl)imidazo[1,2-a]pyridin-3-yl]piperazine-1-carboxylic acid is sourced from PubChem (CID 135283694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).