4-[7-tert-butyl-5-(4-fluoro-3-methylphenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-2-one

C25H28FN3O3 — CID 122573884

IUPAC4-[7-tert-butyl-5-(4-fluoro-3-methylphenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-2-one
SMILESCc1cc(-c2cc(C(C)(C)C)c3oc(C(=O)N4CCNC(=O)C4(C)C)cc3n2)ccc1F
InChIInChI=1S/C25H28FN3O3/c1-14-11-15(7-8-17(14)26)18-12-16(24(2,3)4)21-19(28-18)13-20(32-21)22(30)29-10-9-27-23(31)25(29,5)6/h7-8,11-13H,9-10H2,1-6H3,(H,27,31)
InChIKeyULDSZVRXPYOTTD-UHFFFAOYSA-N
MW437.52 g/mol
LogP4.59
Rot. Bonds2

About 4-[7-tert-butyl-5-(4-fluoro-3-methylphenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-2-one

4-[7-tert-butyl-5-(4-fluoro-3-methylphenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-2-one (PubChem CID 122573884) has the molecular formula C25H28FN3O3 and a molecular weight of 437.52 g/mol. Its IUPAC name is 4-[7-tert-butyl-5-(4-fluoro-3-methylphenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-2-one.

Molecular Properties

Compound Name4-[7-tert-butyl-5-(4-fluoro-3-methylphenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-2-one
PubChem CID122573884
Molecular FormulaC25H28FN3O3
Molecular Weight437.52 g/mol
Exact Mass437.21
IUPAC Name4-[7-tert-butyl-5-(4-fluoro-3-methylphenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-2-one
SMILESCc1cc(-c2cc(C(C)(C)C)c3oc(C(=O)N4CCNC(=O)C4(C)C)cc3n2)ccc1F
InChIInChI=1S/C25H28FN3O3/c1-14-11-15(7-8-17(14)26)18-12-16(24(2,3)4)21-19(28-18)13-20(32-21)22(30)29-10-9-27-23(31)25(29,5)6/h7-8,11-13H,9-10H2,1-6H3,(H,27,31)
InChIKeyULDSZVRXPYOTTD-UHFFFAOYSA-N
XLogP4.59
TPSA75.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.52
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[7-tert-butyl-5-(4-fluoro-3-methylphenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-2-one?
The IUPAC name of 4-[7-tert-butyl-5-(4-fluoro-3-methylphenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-2-one (CID 122573884) is 4-[7-tert-butyl-5-(4-fluoro-3-methylphenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-2-one.
What is the SMILES notation for 4-[7-tert-butyl-5-(4-fluoro-3-methylphenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-2-one?
The canonical SMILES for 4-[7-tert-butyl-5-(4-fluoro-3-methylphenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-2-one is Cc1cc(-c2cc(C(C)(C)C)c3oc(C(=O)N4CCNC(=O)C4(C)C)cc3n2)ccc1F.
What is the InChIKey of 4-[7-tert-butyl-5-(4-fluoro-3-methylphenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-2-one?
The InChIKey is ULDSZVRXPYOTTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN3O3/c1-14-11-15(7-8-17(14)26)18-12-16(24(2,3)4)21-19(28-18)13-20(32-21)22(30)29-10-9-27-23(31)25(29,5)6/h7-8,11-13H,9-10H2,1-6H3,(H,27,31).
What are the key properties of 4-[7-tert-butyl-5-(4-fluoro-3-methylphenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-2-one?
4-[7-tert-butyl-5-(4-fluoro-3-methylphenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-2-one has a molecular weight of 437.52 g/mol, XLogP of 4.59, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-tert-butyl-5-(4-fluoro-3-methylphenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-2-one is sourced from PubChem (CID 122573884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).