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

C31H35ClFN3O5 — CID 134296756

IUPAC1-[2-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2-oxoethyl]cyclobutane-1-carboxylic acid
SMILESCC(C)(C)c1cc(-c2ccc(Cl)c(F)c2)nc2cc(C(=O)N3CCN(C(=O)CC4(C(=O)O)CCC4)CC3(C)C)oc12
InChIInChI=1S/C31H35ClFN3O5/c1-29(2,3)19-14-22(18-7-8-20(32)21(33)13-18)34-23-15-24(41-26(19)23)27(38)36-12-11-35(17-30(36,4)5)25(37)16-31(28(39)40)9-6-10-31/h7-8,13-15H,6,9-12,16-17H2,1-5H3,(H,39,40)
InChIKeyHCUOTKZBIIUHKQ-UHFFFAOYSA-N
MW584.09 g/mol
LogP6.29
Rot. Bonds5

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

1-[2-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2-oxoethyl]cyclobutane-1-carboxylic acid (PubChem CID 134296756) has the molecular formula C31H35ClFN3O5 and a molecular weight of 584.09 g/mol. Its IUPAC name is 1-[2-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2-oxoethyl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[2-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2-oxoethyl]cyclobutane-1-carboxylic acid
PubChem CID134296756
Molecular FormulaC31H35ClFN3O5
Molecular Weight584.09 g/mol
Exact Mass583.22
IUPAC Name1-[2-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2-oxoethyl]cyclobutane-1-carboxylic acid
SMILESCC(C)(C)c1cc(-c2ccc(Cl)c(F)c2)nc2cc(C(=O)N3CCN(C(=O)CC4(C(=O)O)CCC4)CC3(C)C)oc12
InChIInChI=1S/C31H35ClFN3O5/c1-29(2,3)19-14-22(18-7-8-20(32)21(33)13-18)34-23-15-24(41-26(19)23)27(38)36-12-11-35(17-30(36,4)5)25(37)16-31(28(39)40)9-6-10-31/h7-8,13-15H,6,9-12,16-17H2,1-5H3,(H,39,40)
InChIKeyHCUOTKZBIIUHKQ-UHFFFAOYSA-N
XLogP6.29
TPSA103.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.09
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[2-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2-oxoethyl]cyclobutane-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 1-[2-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2-oxoethyl]cyclobutane-1-carboxylic acid?
The IUPAC name of 1-[2-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2-oxoethyl]cyclobutane-1-carboxylic acid (CID 134296756) is 1-[2-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2-oxoethyl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[2-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2-oxoethyl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[2-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2-oxoethyl]cyclobutane-1-carboxylic acid is CC(C)(C)c1cc(-c2ccc(Cl)c(F)c2)nc2cc(C(=O)N3CCN(C(=O)CC4(C(=O)O)CCC4)CC3(C)C)oc12.
What is the InChIKey of 1-[2-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2-oxoethyl]cyclobutane-1-carboxylic acid?
The InChIKey is HCUOTKZBIIUHKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35ClFN3O5/c1-29(2,3)19-14-22(18-7-8-20(32)21(33)13-18)34-23-15-24(41-26(19)23)27(38)36-12-11-35(17-30(36,4)5)25(37)16-31(28(39)40)9-6-10-31/h7-8,13-15H,6,9-12,16-17H2,1-5H3,(H,39,40).
What are the key properties of 1-[2-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2-oxoethyl]cyclobutane-1-carboxylic acid?
1-[2-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2-oxoethyl]cyclobutane-1-carboxylic acid has a molecular weight of 584.09 g/mol, XLogP of 6.29, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2-oxoethyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 134296756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).