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-2-carboxylic acid

C30H28ClFN4O5 — CID 134296831

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-2-carboxylic acid
SMILESCC(C)(C)c1cc(-c2ccc(Cl)c(F)c2)nc2cc(C(=O)N3CCN(c4cccc(C(=O)O)n4)C(=O)C3(C)C)oc12
InChIInChI=1S/C30H28ClFN4O5/c1-29(2,3)17-14-21(16-9-10-18(31)19(32)13-16)33-22-15-23(41-25(17)22)26(37)36-12-11-35(28(40)30(36,4)5)24-8-6-7-20(34-24)27(38)39/h6-10,13-15H,11-12H2,1-5H3,(H,38,39)
InChIKeyZVSZYPMUOCNBGF-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-2-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-2-carboxylic acid (PubChem CID 134296831) 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-2-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-2-carboxylic acid
PubChem CID134296831
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-2-carboxylic acid
SMILESCC(C)(C)c1cc(-c2ccc(Cl)c(F)c2)nc2cc(C(=O)N3CCN(c4cccc(C(=O)O)n4)C(=O)C3(C)C)oc12
InChIInChI=1S/C30H28ClFN4O5/c1-29(2,3)17-14-21(16-9-10-18(31)19(32)13-16)33-22-15-23(41-25(17)22)26(37)36-12-11-35(28(40)30(36,4)5)24-8-6-7-20(34-24)27(38)39/h6-10,13-15H,11-12H2,1-5H3,(H,38,39)
InChIKeyZVSZYPMUOCNBGF-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-2-carboxylic acid with MolForge

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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-2-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-2-carboxylic acid (CID 134296831) 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-2-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-2-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-2-carboxylic acid is CC(C)(C)c1cc(-c2ccc(Cl)c(F)c2)nc2cc(C(=O)N3CCN(c4cccc(C(=O)O)n4)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-2-carboxylic acid?
The InChIKey is ZVSZYPMUOCNBGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28ClFN4O5/c1-29(2,3)17-14-21(16-9-10-18(31)19(32)13-16)33-22-15-23(41-25(17)22)26(37)36-12-11-35(28(40)30(36,4)5)24-8-6-7-20(34-24)27(38)39/h6-10,13-15H,11-12H2,1-5H3,(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-2-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-2-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-2-carboxylic acid is sourced from PubChem (CID 134296831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).