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

C28H32FN3O4 — CID 122574026

IUPACtert-butyl 4-[7-cyclopropyl-5-(4-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)c2cc3nc(-c4ccc(F)cc4)cc(C4CC4)c3o2)C(C)(C)C1
InChIInChI=1S/C28H32FN3O4/c1-27(2,3)36-26(34)31-12-13-32(28(4,5)16-31)25(33)23-15-22-24(35-23)20(17-6-7-17)14-21(30-22)18-8-10-19(29)11-9-18/h8-11,14-15,17H,6-7,12-13,16H2,1-5H3
InChIKeyHUJXAGOBMPAOGY-UHFFFAOYSA-N
MW493.58 g/mol
LogP5.98
Rot. Bonds3

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

tert-butyl 4-[7-cyclopropyl-5-(4-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazine-1-carboxylate (PubChem CID 122574026) has the molecular formula C28H32FN3O4 and a molecular weight of 493.58 g/mol. Its IUPAC name is tert-butyl 4-[7-cyclopropyl-5-(4-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[7-cyclopropyl-5-(4-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazine-1-carboxylate
PubChem CID122574026
Molecular FormulaC28H32FN3O4
Molecular Weight493.58 g/mol
Exact Mass493.24
IUPAC Nametert-butyl 4-[7-cyclopropyl-5-(4-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)c2cc3nc(-c4ccc(F)cc4)cc(C4CC4)c3o2)C(C)(C)C1
InChIInChI=1S/C28H32FN3O4/c1-27(2,3)36-26(34)31-12-13-32(28(4,5)16-31)25(33)23-15-22-24(35-23)20(17-6-7-17)14-21(30-22)18-8-10-19(29)11-9-18/h8-11,14-15,17H,6-7,12-13,16H2,1-5H3
InChIKeyHUJXAGOBMPAOGY-UHFFFAOYSA-N
XLogP5.98
TPSA75.88 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.58
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[7-cyclopropyl-5-(4-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[7-cyclopropyl-5-(4-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazine-1-carboxylate (CID 122574026) is tert-butyl 4-[7-cyclopropyl-5-(4-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[7-cyclopropyl-5-(4-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[7-cyclopropyl-5-(4-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(C(=O)c2cc3nc(-c4ccc(F)cc4)cc(C4CC4)c3o2)C(C)(C)C1.
What is the InChIKey of tert-butyl 4-[7-cyclopropyl-5-(4-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazine-1-carboxylate?
The InChIKey is HUJXAGOBMPAOGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32FN3O4/c1-27(2,3)36-26(34)31-12-13-32(28(4,5)16-31)25(33)23-15-22-24(35-23)20(17-6-7-17)14-21(30-22)18-8-10-19(29)11-9-18/h8-11,14-15,17H,6-7,12-13,16H2,1-5H3.
What are the key properties of tert-butyl 4-[7-cyclopropyl-5-(4-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazine-1-carboxylate?
tert-butyl 4-[7-cyclopropyl-5-(4-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazine-1-carboxylate has a molecular weight of 493.58 g/mol, XLogP of 5.98, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[7-cyclopropyl-5-(4-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazine-1-carboxylate is sourced from PubChem (CID 122574026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).