1-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-2,2-dimethylpiperidin-4-one

C25H26ClFN2O3 — CID 122573905

IUPAC1-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-2,2-dimethylpiperidin-4-one
SMILESCC(C)(C)c1cc(-c2ccc(Cl)c(F)c2)nc2cc(C(=O)N3CCC(=O)CC3(C)C)oc12
InChIInChI=1S/C25H26ClFN2O3/c1-24(2,3)16-11-19(14-6-7-17(26)18(27)10-14)28-20-12-21(32-22(16)20)23(31)29-9-8-15(30)13-25(29,4)5/h6-7,10-12H,8-9,13H2,1-5H3
InChIKeyMPIDRANIHPQOCR-UHFFFAOYSA-N
MW456.95 g/mol
LogP6.17
Rot. Bonds2

About 1-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-2,2-dimethylpiperidin-4-one

1-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-2,2-dimethylpiperidin-4-one (PubChem CID 122573905) has the molecular formula C25H26ClFN2O3 and a molecular weight of 456.95 g/mol. Its IUPAC name is 1-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-2,2-dimethylpiperidin-4-one.

Molecular Properties

Compound Name1-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-2,2-dimethylpiperidin-4-one
PubChem CID122573905
Molecular FormulaC25H26ClFN2O3
Molecular Weight456.95 g/mol
Exact Mass456.16
IUPAC Name1-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-2,2-dimethylpiperidin-4-one
SMILESCC(C)(C)c1cc(-c2ccc(Cl)c(F)c2)nc2cc(C(=O)N3CCC(=O)CC3(C)C)oc12
InChIInChI=1S/C25H26ClFN2O3/c1-24(2,3)16-11-19(14-6-7-17(26)18(27)10-14)28-20-12-21(32-22(16)20)23(31)29-9-8-15(30)13-25(29,4)5/h6-7,10-12H,8-9,13H2,1-5H3
InChIKeyMPIDRANIHPQOCR-UHFFFAOYSA-N
XLogP6.17
TPSA63.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.95
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-2,2-dimethylpiperidin-4-one?
The IUPAC name of 1-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-2,2-dimethylpiperidin-4-one (CID 122573905) is 1-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-2,2-dimethylpiperidin-4-one.
What is the SMILES notation for 1-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-2,2-dimethylpiperidin-4-one?
The canonical SMILES for 1-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-2,2-dimethylpiperidin-4-one is CC(C)(C)c1cc(-c2ccc(Cl)c(F)c2)nc2cc(C(=O)N3CCC(=O)CC3(C)C)oc12.
What is the InChIKey of 1-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-2,2-dimethylpiperidin-4-one?
The InChIKey is MPIDRANIHPQOCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClFN2O3/c1-24(2,3)16-11-19(14-6-7-17(26)18(27)10-14)28-20-12-21(32-22(16)20)23(31)29-9-8-15(30)13-25(29,4)5/h6-7,10-12H,8-9,13H2,1-5H3.
What are the key properties of 1-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-2,2-dimethylpiperidin-4-one?
1-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-2,2-dimethylpiperidin-4-one has a molecular weight of 456.95 g/mol, XLogP of 6.17, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-2,2-dimethylpiperidin-4-one is sourced from PubChem (CID 122573905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).