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

C29H34ClFN2O4 — CID 122573963

IUPACethyl 2-[1-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-2,2-dimethylpiperidin-4-yl]acetate
SMILESCCOC(=O)CC1CCN(C(=O)c2cc3nc(-c4ccc(Cl)c(F)c4)cc(C(C)(C)C)c3o2)C(C)(C)C1
InChIInChI=1S/C29H34ClFN2O4/c1-7-36-25(34)12-17-10-11-33(29(5,6)16-17)27(35)24-15-23-26(37-24)19(28(2,3)4)14-22(32-23)18-8-9-20(30)21(31)13-18/h8-9,13-15,17H,7,10-12,16H2,1-6H3
InChIKeyWKVTXTXYVHIIKW-UHFFFAOYSA-N
MW529.05 g/mol
LogP7.17
Rot. Bonds5

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

ethyl 2-[1-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-2,2-dimethylpiperidin-4-yl]acetate (PubChem CID 122573963) has the molecular formula C29H34ClFN2O4 and a molecular weight of 529.05 g/mol. Its IUPAC name is ethyl 2-[1-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-2,2-dimethylpiperidin-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[1-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-2,2-dimethylpiperidin-4-yl]acetate
PubChem CID122573963
Molecular FormulaC29H34ClFN2O4
Molecular Weight529.05 g/mol
Exact Mass528.22
IUPAC Nameethyl 2-[1-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-2,2-dimethylpiperidin-4-yl]acetate
SMILESCCOC(=O)CC1CCN(C(=O)c2cc3nc(-c4ccc(Cl)c(F)c4)cc(C(C)(C)C)c3o2)C(C)(C)C1
InChIInChI=1S/C29H34ClFN2O4/c1-7-36-25(34)12-17-10-11-33(29(5,6)16-17)27(35)24-15-23-26(37-24)19(28(2,3)4)14-22(32-23)18-8-9-20(30)21(31)13-18/h8-9,13-15,17H,7,10-12,16H2,1-6H3
InChIKeyWKVTXTXYVHIIKW-UHFFFAOYSA-N
XLogP7.17
TPSA72.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.05
LogP ≤ 57.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-2,2-dimethylpiperidin-4-yl]acetate?
The IUPAC name of ethyl 2-[1-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-2,2-dimethylpiperidin-4-yl]acetate (CID 122573963) is ethyl 2-[1-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-2,2-dimethylpiperidin-4-yl]acetate.
What is the SMILES notation for ethyl 2-[1-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-2,2-dimethylpiperidin-4-yl]acetate?
The canonical SMILES for ethyl 2-[1-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-2,2-dimethylpiperidin-4-yl]acetate is CCOC(=O)CC1CCN(C(=O)c2cc3nc(-c4ccc(Cl)c(F)c4)cc(C(C)(C)C)c3o2)C(C)(C)C1.
What is the InChIKey of ethyl 2-[1-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-2,2-dimethylpiperidin-4-yl]acetate?
The InChIKey is WKVTXTXYVHIIKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34ClFN2O4/c1-7-36-25(34)12-17-10-11-33(29(5,6)16-17)27(35)24-15-23-26(37-24)19(28(2,3)4)14-22(32-23)18-8-9-20(30)21(31)13-18/h8-9,13-15,17H,7,10-12,16H2,1-6H3.
What are the key properties of ethyl 2-[1-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-2,2-dimethylpiperidin-4-yl]acetate?
ethyl 2-[1-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-2,2-dimethylpiperidin-4-yl]acetate has a molecular weight of 529.05 g/mol, XLogP of 7.17, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-2,2-dimethylpiperidin-4-yl]acetate is sourced from PubChem (CID 122573963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).