4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazine-1-carboxylic acid

C25H27ClFN3O4 — CID 122573956

IUPAC4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazine-1-carboxylic acid
SMILESCC(C)(C)c1cc(-c2ccc(Cl)c(F)c2)nc2cc(C(=O)N3CCN(C(=O)O)CC3(C)C)oc12
InChIInChI=1S/C25H27ClFN3O4/c1-24(2,3)15-11-18(14-6-7-16(26)17(27)10-14)28-19-12-20(34-21(15)19)22(31)30-9-8-29(23(32)33)13-25(30,4)5/h6-7,10-12H,8-9,13H2,1-5H3,(H,32,33)
InChIKeyIDODRWACBCHQBR-UHFFFAOYSA-N
MW487.96 g/mol
LogP5.80
Rot. Bonds2

About 4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazine-1-carboxylic acid

4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazine-1-carboxylic acid (PubChem CID 122573956) has the molecular formula C25H27ClFN3O4 and a molecular weight of 487.96 g/mol. Its IUPAC name is 4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazine-1-carboxylic acid
PubChem CID122573956
Molecular FormulaC25H27ClFN3O4
Molecular Weight487.96 g/mol
Exact Mass487.17
IUPAC Name4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazine-1-carboxylic acid
SMILESCC(C)(C)c1cc(-c2ccc(Cl)c(F)c2)nc2cc(C(=O)N3CCN(C(=O)O)CC3(C)C)oc12
InChIInChI=1S/C25H27ClFN3O4/c1-24(2,3)15-11-18(14-6-7-16(26)17(27)10-14)28-19-12-20(34-21(15)19)22(31)30-9-8-29(23(32)33)13-25(30,4)5/h6-7,10-12H,8-9,13H2,1-5H3,(H,32,33)
InChIKeyIDODRWACBCHQBR-UHFFFAOYSA-N
XLogP5.80
TPSA86.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.96
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazine-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazine-1-carboxylic acid?
The IUPAC name of 4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazine-1-carboxylic acid (CID 122573956) is 4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazine-1-carboxylic acid.
What is the SMILES notation for 4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazine-1-carboxylic acid?
The canonical SMILES for 4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazine-1-carboxylic acid is CC(C)(C)c1cc(-c2ccc(Cl)c(F)c2)nc2cc(C(=O)N3CCN(C(=O)O)CC3(C)C)oc12.
What is the InChIKey of 4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazine-1-carboxylic acid?
The InChIKey is IDODRWACBCHQBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClFN3O4/c1-24(2,3)15-11-18(14-6-7-16(26)17(27)10-14)28-19-12-20(34-21(15)19)22(31)30-9-8-29(23(32)33)13-25(30,4)5/h6-7,10-12H,8-9,13H2,1-5H3,(H,32,33).
What are the key properties of 4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazine-1-carboxylic acid?
4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazine-1-carboxylic acid has a molecular weight of 487.96 g/mol, XLogP of 5.80, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazine-1-carboxylic acid is sourced from PubChem (CID 122573956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).