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

C27H30FN3O4 — CID 122573823

IUPAC2-tert-butyl-4-[7-ethenyl-5-(4-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazine-1-carboxylic acid
SMILESC=Cc1cc(-c2ccc(F)cc2)nc2cc(C(=O)N3CCN(C(=O)O)C(C(C)(C)C)C3(C)C)oc12
InChIInChI=1S/C27H30FN3O4/c1-7-16-14-19(17-8-10-18(28)11-9-17)29-20-15-21(35-22(16)20)23(32)31-13-12-30(25(33)34)24(26(2,3)4)27(31,5)6/h7-11,14-15,24H,1,12-13H2,2-6H3,(H,33,34)
InChIKeyZBZDJHRZPXQWMF-UHFFFAOYSA-N
MW479.55 g/mol
LogP5.91
Rot. Bonds3

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

2-tert-butyl-4-[7-ethenyl-5-(4-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazine-1-carboxylic acid (PubChem CID 122573823) has the molecular formula C27H30FN3O4 and a molecular weight of 479.55 g/mol. Its IUPAC name is 2-tert-butyl-4-[7-ethenyl-5-(4-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazine-1-carboxylic acid.

Molecular Properties

Compound Name2-tert-butyl-4-[7-ethenyl-5-(4-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazine-1-carboxylic acid
PubChem CID122573823
Molecular FormulaC27H30FN3O4
Molecular Weight479.55 g/mol
Exact Mass479.22
IUPAC Name2-tert-butyl-4-[7-ethenyl-5-(4-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazine-1-carboxylic acid
SMILESC=Cc1cc(-c2ccc(F)cc2)nc2cc(C(=O)N3CCN(C(=O)O)C(C(C)(C)C)C3(C)C)oc12
InChIInChI=1S/C27H30FN3O4/c1-7-16-14-19(17-8-10-18(28)11-9-17)29-20-15-21(35-22(16)20)23(32)31-13-12-30(25(33)34)24(26(2,3)4)27(31,5)6/h7-11,14-15,24H,1,12-13H2,2-6H3,(H,33,34)
InChIKeyZBZDJHRZPXQWMF-UHFFFAOYSA-N
XLogP5.91
TPSA86.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.55
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-[7-ethenyl-5-(4-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazine-1-carboxylic acid?
The IUPAC name of 2-tert-butyl-4-[7-ethenyl-5-(4-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazine-1-carboxylic acid (CID 122573823) is 2-tert-butyl-4-[7-ethenyl-5-(4-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazine-1-carboxylic acid.
What is the SMILES notation for 2-tert-butyl-4-[7-ethenyl-5-(4-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazine-1-carboxylic acid?
The canonical SMILES for 2-tert-butyl-4-[7-ethenyl-5-(4-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazine-1-carboxylic acid is C=Cc1cc(-c2ccc(F)cc2)nc2cc(C(=O)N3CCN(C(=O)O)C(C(C)(C)C)C3(C)C)oc12.
What is the InChIKey of 2-tert-butyl-4-[7-ethenyl-5-(4-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazine-1-carboxylic acid?
The InChIKey is ZBZDJHRZPXQWMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FN3O4/c1-7-16-14-19(17-8-10-18(28)11-9-17)29-20-15-21(35-22(16)20)23(32)31-13-12-30(25(33)34)24(26(2,3)4)27(31,5)6/h7-11,14-15,24H,1,12-13H2,2-6H3,(H,33,34).
What are the key properties of 2-tert-butyl-4-[7-ethenyl-5-(4-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazine-1-carboxylic acid?
2-tert-butyl-4-[7-ethenyl-5-(4-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazine-1-carboxylic acid has a molecular weight of 479.55 g/mol, XLogP of 5.91, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-[7-ethenyl-5-(4-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazine-1-carboxylic acid is sourced from PubChem (CID 122573823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).