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

C29H33ClFN3O5 — CID 122574124

IUPAC3-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-2-oxopiperazin-1-yl]-2,2-dimethylpropanoic acid
SMILESCC(C)(CN1CCN(C(=O)c2cc3nc(-c4ccc(Cl)c(F)c4)cc(C(C)(C)C)c3o2)C(C)(C)C1=O)C(=O)O
InChIInChI=1S/C29H33ClFN3O5/c1-27(2,3)17-13-20(16-8-9-18(30)19(31)12-16)32-21-14-22(39-23(17)21)24(35)34-11-10-33(25(36)29(34,6)7)15-28(4,5)26(37)38/h8-9,12-14H,10-11,15H2,1-7H3,(H,37,38)
InChIKeyXEVPLYMFOLIPHT-UHFFFAOYSA-N
MW558.05 g/mol
LogP5.76
Rot. Bonds5

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

3-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-2-oxopiperazin-1-yl]-2,2-dimethylpropanoic acid (PubChem CID 122574124) has the molecular formula C29H33ClFN3O5 and a molecular weight of 558.05 g/mol. Its IUPAC name is 3-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-2-oxopiperazin-1-yl]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-2-oxopiperazin-1-yl]-2,2-dimethylpropanoic acid
PubChem CID122574124
Molecular FormulaC29H33ClFN3O5
Molecular Weight558.05 g/mol
Exact Mass557.21
IUPAC Name3-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-2-oxopiperazin-1-yl]-2,2-dimethylpropanoic acid
SMILESCC(C)(CN1CCN(C(=O)c2cc3nc(-c4ccc(Cl)c(F)c4)cc(C(C)(C)C)c3o2)C(C)(C)C1=O)C(=O)O
InChIInChI=1S/C29H33ClFN3O5/c1-27(2,3)17-13-20(16-8-9-18(30)19(31)12-16)32-21-14-22(39-23(17)21)24(35)34-11-10-33(25(36)29(34,6)7)15-28(4,5)26(37)38/h8-9,12-14H,10-11,15H2,1-7H3,(H,37,38)
InChIKeyXEVPLYMFOLIPHT-UHFFFAOYSA-N
XLogP5.76
TPSA103.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.05
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-2-oxopiperazin-1-yl]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-2-oxopiperazin-1-yl]-2,2-dimethylpropanoic acid (CID 122574124) is 3-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-2-oxopiperazin-1-yl]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-2-oxopiperazin-1-yl]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-2-oxopiperazin-1-yl]-2,2-dimethylpropanoic acid is CC(C)(CN1CCN(C(=O)c2cc3nc(-c4ccc(Cl)c(F)c4)cc(C(C)(C)C)c3o2)C(C)(C)C1=O)C(=O)O.
What is the InChIKey of 3-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-2-oxopiperazin-1-yl]-2,2-dimethylpropanoic acid?
The InChIKey is XEVPLYMFOLIPHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33ClFN3O5/c1-27(2,3)17-13-20(16-8-9-18(30)19(31)12-16)32-21-14-22(39-23(17)21)24(35)34-11-10-33(25(36)29(34,6)7)15-28(4,5)26(37)38/h8-9,12-14H,10-11,15H2,1-7H3,(H,37,38).
What are the key properties of 3-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-2-oxopiperazin-1-yl]-2,2-dimethylpropanoic acid?
3-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-2-oxopiperazin-1-yl]-2,2-dimethylpropanoic acid has a molecular weight of 558.05 g/mol, XLogP of 5.76, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-2-oxopiperazin-1-yl]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 122574124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).