6-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-2-oxopiperazin-1-yl]pyridine-3-carboxylic acid

C30H28ClFN4O5 — CID 122573934

IUPAC6-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-2-oxopiperazin-1-yl]pyridine-3-carboxylic acid
SMILESCC(C)(C)c1cc(-c2ccc(Cl)c(F)c2)nc2cc(C(=O)N3CCN(c4ccc(C(=O)O)cn4)C(=O)C3(C)C)oc12
InChIInChI=1S/C30H28ClFN4O5/c1-29(2,3)18-13-21(16-6-8-19(31)20(32)12-16)34-22-14-23(41-25(18)22)26(37)36-11-10-35(28(40)30(36,4)5)24-9-7-17(15-33-24)27(38)39/h6-9,12-15H,10-11H2,1-5H3,(H,38,39)
InChIKeyIWIBBEAVIADPKO-UHFFFAOYSA-N
MW579.03 g/mol
LogP5.95
Rot. Bonds4

About 6-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-2-oxopiperazin-1-yl]pyridine-3-carboxylic acid

6-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-2-oxopiperazin-1-yl]pyridine-3-carboxylic acid (PubChem CID 122573934) has the molecular formula C30H28ClFN4O5 and a molecular weight of 579.03 g/mol. Its IUPAC name is 6-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-2-oxopiperazin-1-yl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-2-oxopiperazin-1-yl]pyridine-3-carboxylic acid
PubChem CID122573934
Molecular FormulaC30H28ClFN4O5
Molecular Weight579.03 g/mol
Exact Mass578.17
IUPAC Name6-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-2-oxopiperazin-1-yl]pyridine-3-carboxylic acid
SMILESCC(C)(C)c1cc(-c2ccc(Cl)c(F)c2)nc2cc(C(=O)N3CCN(c4ccc(C(=O)O)cn4)C(=O)C3(C)C)oc12
InChIInChI=1S/C30H28ClFN4O5/c1-29(2,3)18-13-21(16-6-8-19(31)20(32)12-16)34-22-14-23(41-25(18)22)26(37)36-11-10-35(28(40)30(36,4)5)24-9-7-17(15-33-24)27(38)39/h6-9,12-15H,10-11H2,1-5H3,(H,38,39)
InChIKeyIWIBBEAVIADPKO-UHFFFAOYSA-N
XLogP5.95
TPSA116.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.03
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 6-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-2-oxopiperazin-1-yl]pyridine-3-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 6-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-2-oxopiperazin-1-yl]pyridine-3-carboxylic acid?
The IUPAC name of 6-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-2-oxopiperazin-1-yl]pyridine-3-carboxylic acid (CID 122573934) is 6-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-2-oxopiperazin-1-yl]pyridine-3-carboxylic acid.
What is the SMILES notation for 6-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-2-oxopiperazin-1-yl]pyridine-3-carboxylic acid?
The canonical SMILES for 6-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-2-oxopiperazin-1-yl]pyridine-3-carboxylic acid is CC(C)(C)c1cc(-c2ccc(Cl)c(F)c2)nc2cc(C(=O)N3CCN(c4ccc(C(=O)O)cn4)C(=O)C3(C)C)oc12.
What is the InChIKey of 6-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-2-oxopiperazin-1-yl]pyridine-3-carboxylic acid?
The InChIKey is IWIBBEAVIADPKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28ClFN4O5/c1-29(2,3)18-13-21(16-6-8-19(31)20(32)12-16)34-22-14-23(41-25(18)22)26(37)36-11-10-35(28(40)30(36,4)5)24-9-7-17(15-33-24)27(38)39/h6-9,12-15H,10-11H2,1-5H3,(H,38,39).
What are the key properties of 6-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-2-oxopiperazin-1-yl]pyridine-3-carboxylic acid?
6-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-2-oxopiperazin-1-yl]pyridine-3-carboxylic acid has a molecular weight of 579.03 g/mol, XLogP of 5.95, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-2-oxopiperazin-1-yl]pyridine-3-carboxylic acid is sourced from PubChem (CID 122573934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).