4-[2-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2-oxoethyl]oxane-4-carboxylic acid

C32H37ClFN3O6 — CID 122573826

IUPAC4-[2-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2-oxoethyl]oxane-4-carboxylic acid
SMILESCC(C)(C)c1cc(-c2ccc(Cl)c(F)c2)nc2cc(C(=O)N3CCN(C(=O)CC4(C(=O)O)CCOCC4)CC3(C)C)oc12
InChIInChI=1S/C32H37ClFN3O6/c1-30(2,3)20-15-23(19-6-7-21(33)22(34)14-19)35-24-16-25(43-27(20)24)28(39)37-11-10-36(18-31(37,4)5)26(38)17-32(29(40)41)8-12-42-13-9-32/h6-7,14-16H,8-13,17-18H2,1-5H3,(H,40,41)
InChIKeyCFBFHWZICHVICY-UHFFFAOYSA-N
MW614.11 g/mol
LogP5.92
Rot. Bonds5

About 4-[2-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2-oxoethyl]oxane-4-carboxylic acid

4-[2-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2-oxoethyl]oxane-4-carboxylic acid (PubChem CID 122573826) has the molecular formula C32H37ClFN3O6 and a molecular weight of 614.11 g/mol. Its IUPAC name is 4-[2-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2-oxoethyl]oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-[2-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2-oxoethyl]oxane-4-carboxylic acid
PubChem CID122573826
Molecular FormulaC32H37ClFN3O6
Molecular Weight614.11 g/mol
Exact Mass613.24
IUPAC Name4-[2-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2-oxoethyl]oxane-4-carboxylic acid
SMILESCC(C)(C)c1cc(-c2ccc(Cl)c(F)c2)nc2cc(C(=O)N3CCN(C(=O)CC4(C(=O)O)CCOCC4)CC3(C)C)oc12
InChIInChI=1S/C32H37ClFN3O6/c1-30(2,3)20-15-23(19-6-7-21(33)22(34)14-19)35-24-16-25(43-27(20)24)28(39)37-11-10-36(18-31(37,4)5)26(38)17-32(29(40)41)8-12-42-13-9-32/h6-7,14-16H,8-13,17-18H2,1-5H3,(H,40,41)
InChIKeyCFBFHWZICHVICY-UHFFFAOYSA-N
XLogP5.92
TPSA113.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.11
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[2-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2-oxoethyl]oxane-4-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2-oxoethyl]oxane-4-carboxylic acid?
The IUPAC name of 4-[2-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2-oxoethyl]oxane-4-carboxylic acid (CID 122573826) is 4-[2-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2-oxoethyl]oxane-4-carboxylic acid.
What is the SMILES notation for 4-[2-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2-oxoethyl]oxane-4-carboxylic acid?
The canonical SMILES for 4-[2-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2-oxoethyl]oxane-4-carboxylic acid is CC(C)(C)c1cc(-c2ccc(Cl)c(F)c2)nc2cc(C(=O)N3CCN(C(=O)CC4(C(=O)O)CCOCC4)CC3(C)C)oc12.
What is the InChIKey of 4-[2-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2-oxoethyl]oxane-4-carboxylic acid?
The InChIKey is CFBFHWZICHVICY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37ClFN3O6/c1-30(2,3)20-15-23(19-6-7-21(33)22(34)14-19)35-24-16-25(43-27(20)24)28(39)37-11-10-36(18-31(37,4)5)26(38)17-32(29(40)41)8-12-42-13-9-32/h6-7,14-16H,8-13,17-18H2,1-5H3,(H,40,41).
What are the key properties of 4-[2-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2-oxoethyl]oxane-4-carboxylic acid?
4-[2-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2-oxoethyl]oxane-4-carboxylic acid has a molecular weight of 614.11 g/mol, XLogP of 5.92, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2-oxoethyl]oxane-4-carboxylic acid is sourced from PubChem (CID 122573826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).