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

C28H30ClFN4O3 — CID 122573902

IUPAC2-[1-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-2,2-dimethylpiperidin-4-yl]-N-cyanoacetamide
SMILESCC(C)(C)c1cc(-c2ccc(Cl)c(F)c2)nc2cc(C(=O)N3CCC(CC(=O)NC#N)CC3(C)C)oc12
InChIInChI=1S/C28H30ClFN4O3/c1-27(2,3)18-12-21(17-6-7-19(29)20(30)11-17)33-22-13-23(37-25(18)22)26(36)34-9-8-16(14-28(34,4)5)10-24(35)32-15-31/h6-7,11-13,16H,8-10,14H2,1-5H3,(H,32,35)
InChIKeyGQKGDDXVLGMYEY-UHFFFAOYSA-N
MW525.02 g/mol
LogP6.20
Rot. Bonds4

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

2-[1-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-2,2-dimethylpiperidin-4-yl]-N-cyanoacetamide (PubChem CID 122573902) has the molecular formula C28H30ClFN4O3 and a molecular weight of 525.02 g/mol. Its IUPAC name is 2-[1-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-2,2-dimethylpiperidin-4-yl]-N-cyanoacetamide.

Molecular Properties

Compound Name2-[1-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-2,2-dimethylpiperidin-4-yl]-N-cyanoacetamide
PubChem CID122573902
Molecular FormulaC28H30ClFN4O3
Molecular Weight525.02 g/mol
Exact Mass524.20
IUPAC Name2-[1-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-2,2-dimethylpiperidin-4-yl]-N-cyanoacetamide
SMILESCC(C)(C)c1cc(-c2ccc(Cl)c(F)c2)nc2cc(C(=O)N3CCC(CC(=O)NC#N)CC3(C)C)oc12
InChIInChI=1S/C28H30ClFN4O3/c1-27(2,3)18-12-21(17-6-7-19(29)20(30)11-17)33-22-13-23(37-25(18)22)26(36)34-9-8-16(14-28(34,4)5)10-24(35)32-15-31/h6-7,11-13,16H,8-10,14H2,1-5H3,(H,32,35)
InChIKeyGQKGDDXVLGMYEY-UHFFFAOYSA-N
XLogP6.20
TPSA99.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.02
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-2,2-dimethylpiperidin-4-yl]-N-cyanoacetamide?
The IUPAC name of 2-[1-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-2,2-dimethylpiperidin-4-yl]-N-cyanoacetamide (CID 122573902) is 2-[1-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-2,2-dimethylpiperidin-4-yl]-N-cyanoacetamide.
What is the SMILES notation for 2-[1-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-2,2-dimethylpiperidin-4-yl]-N-cyanoacetamide?
The canonical SMILES for 2-[1-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-2,2-dimethylpiperidin-4-yl]-N-cyanoacetamide is CC(C)(C)c1cc(-c2ccc(Cl)c(F)c2)nc2cc(C(=O)N3CCC(CC(=O)NC#N)CC3(C)C)oc12.
What is the InChIKey of 2-[1-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-2,2-dimethylpiperidin-4-yl]-N-cyanoacetamide?
The InChIKey is GQKGDDXVLGMYEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30ClFN4O3/c1-27(2,3)18-12-21(17-6-7-19(29)20(30)11-17)33-22-13-23(37-25(18)22)26(36)34-9-8-16(14-28(34,4)5)10-24(35)32-15-31/h6-7,11-13,16H,8-10,14H2,1-5H3,(H,32,35).
What are the key properties of 2-[1-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-2,2-dimethylpiperidin-4-yl]-N-cyanoacetamide?
2-[1-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-2,2-dimethylpiperidin-4-yl]-N-cyanoacetamide has a molecular weight of 525.02 g/mol, XLogP of 6.20, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-2,2-dimethylpiperidin-4-yl]-N-cyanoacetamide is sourced from PubChem (CID 122573902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).