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

C29H28ClFN4O3 — CID 134296722

IUPAC4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-1-pyridin-2-ylpiperazin-2-one
SMILESCC(C)(C)c1cc(-c2ccc(Cl)c(F)c2)nc2cc(C(=O)N3CCN(c4ccccn4)C(=O)C3(C)C)oc12
InChIInChI=1S/C29H28ClFN4O3/c1-28(2,3)18-15-21(17-9-10-19(30)20(31)14-17)33-22-16-23(38-25(18)22)26(36)35-13-12-34(27(37)29(35,4)5)24-8-6-7-11-32-24/h6-11,14-16H,12-13H2,1-5H3
InChIKeyJDWSOZLLCZZABT-UHFFFAOYSA-N
MW535.02 g/mol
LogP6.25
Rot. Bonds3

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

4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-1-pyridin-2-ylpiperazin-2-one (PubChem CID 134296722) has the molecular formula C29H28ClFN4O3 and a molecular weight of 535.02 g/mol. Its IUPAC name is 4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-1-pyridin-2-ylpiperazin-2-one.

Molecular Properties

Compound Name4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-1-pyridin-2-ylpiperazin-2-one
PubChem CID134296722
Molecular FormulaC29H28ClFN4O3
Molecular Weight535.02 g/mol
Exact Mass534.18
IUPAC Name4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-1-pyridin-2-ylpiperazin-2-one
SMILESCC(C)(C)c1cc(-c2ccc(Cl)c(F)c2)nc2cc(C(=O)N3CCN(c4ccccn4)C(=O)C3(C)C)oc12
InChIInChI=1S/C29H28ClFN4O3/c1-28(2,3)18-15-21(17-9-10-19(30)20(31)14-17)33-22-16-23(38-25(18)22)26(36)35-13-12-34(27(37)29(35,4)5)24-8-6-7-11-32-24/h6-11,14-16H,12-13H2,1-5H3
InChIKeyJDWSOZLLCZZABT-UHFFFAOYSA-N
XLogP6.25
TPSA79.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.02
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-1-pyridin-2-ylpiperazin-2-one?
The IUPAC name of 4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-1-pyridin-2-ylpiperazin-2-one (CID 134296722) is 4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-1-pyridin-2-ylpiperazin-2-one.
What is the SMILES notation for 4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-1-pyridin-2-ylpiperazin-2-one?
The canonical SMILES for 4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-1-pyridin-2-ylpiperazin-2-one is CC(C)(C)c1cc(-c2ccc(Cl)c(F)c2)nc2cc(C(=O)N3CCN(c4ccccn4)C(=O)C3(C)C)oc12.
What is the InChIKey of 4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-1-pyridin-2-ylpiperazin-2-one?
The InChIKey is JDWSOZLLCZZABT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28ClFN4O3/c1-28(2,3)18-15-21(17-9-10-19(30)20(31)14-17)33-22-16-23(38-25(18)22)26(36)35-13-12-34(27(37)29(35,4)5)24-8-6-7-11-32-24/h6-11,14-16H,12-13H2,1-5H3.
What are the key properties of 4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-1-pyridin-2-ylpiperazin-2-one?
4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-1-pyridin-2-ylpiperazin-2-one has a molecular weight of 535.02 g/mol, XLogP of 6.25, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-1-pyridin-2-ylpiperazin-2-one is sourced from PubChem (CID 134296722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).