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

C25H26FN3O4 — CID 122573855

IUPAC4-[5-(4-fluorophenyl)-7-(1-methylcyclopropyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazine-1-carboxylic acid
SMILESCC1(c2cc(-c3ccc(F)cc3)nc3cc(C(=O)N4CCN(C(=O)O)CC4(C)C)oc23)CC1
InChIInChI=1S/C25H26FN3O4/c1-24(2)14-28(23(31)32)10-11-29(24)22(30)20-13-19-21(33-20)17(25(3)8-9-25)12-18(27-19)15-4-6-16(26)7-5-15/h4-7,12-13H,8-11,14H2,1-3H3,(H,31,32)
InChIKeyXHPYMELZPLXYGR-UHFFFAOYSA-N
MW451.50 g/mol
LogP4.90
Rot. Bonds3

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

4-[5-(4-fluorophenyl)-7-(1-methylcyclopropyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazine-1-carboxylic acid (PubChem CID 122573855) has the molecular formula C25H26FN3O4 and a molecular weight of 451.50 g/mol. Its IUPAC name is 4-[5-(4-fluorophenyl)-7-(1-methylcyclopropyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[5-(4-fluorophenyl)-7-(1-methylcyclopropyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazine-1-carboxylic acid
PubChem CID122573855
Molecular FormulaC25H26FN3O4
Molecular Weight451.50 g/mol
Exact Mass451.19
IUPAC Name4-[5-(4-fluorophenyl)-7-(1-methylcyclopropyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazine-1-carboxylic acid
SMILESCC1(c2cc(-c3ccc(F)cc3)nc3cc(C(=O)N4CCN(C(=O)O)CC4(C)C)oc23)CC1
InChIInChI=1S/C25H26FN3O4/c1-24(2)14-28(23(31)32)10-11-29(24)22(30)20-13-19-21(33-20)17(25(3)8-9-25)12-18(27-19)15-4-6-16(26)7-5-15/h4-7,12-13H,8-11,14H2,1-3H3,(H,31,32)
InChIKeyXHPYMELZPLXYGR-UHFFFAOYSA-N
XLogP4.90
TPSA86.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.50
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-fluorophenyl)-7-(1-methylcyclopropyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazine-1-carboxylic acid?
The IUPAC name of 4-[5-(4-fluorophenyl)-7-(1-methylcyclopropyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazine-1-carboxylic acid (CID 122573855) is 4-[5-(4-fluorophenyl)-7-(1-methylcyclopropyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazine-1-carboxylic acid.
What is the SMILES notation for 4-[5-(4-fluorophenyl)-7-(1-methylcyclopropyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazine-1-carboxylic acid?
The canonical SMILES for 4-[5-(4-fluorophenyl)-7-(1-methylcyclopropyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazine-1-carboxylic acid is CC1(c2cc(-c3ccc(F)cc3)nc3cc(C(=O)N4CCN(C(=O)O)CC4(C)C)oc23)CC1.
What is the InChIKey of 4-[5-(4-fluorophenyl)-7-(1-methylcyclopropyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazine-1-carboxylic acid?
The InChIKey is XHPYMELZPLXYGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN3O4/c1-24(2)14-28(23(31)32)10-11-29(24)22(30)20-13-19-21(33-20)17(25(3)8-9-25)12-18(27-19)15-4-6-16(26)7-5-15/h4-7,12-13H,8-11,14H2,1-3H3,(H,31,32).
What are the key properties of 4-[5-(4-fluorophenyl)-7-(1-methylcyclopropyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazine-1-carboxylic acid?
4-[5-(4-fluorophenyl)-7-(1-methylcyclopropyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazine-1-carboxylic acid has a molecular weight of 451.50 g/mol, XLogP of 4.90, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-fluorophenyl)-7-(1-methylcyclopropyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazine-1-carboxylic acid is sourced from PubChem (CID 122573855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).