4-[7-tert-butyl-5-(4,4-difluorocyclohexen-1-yl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-2-one

C24H29F2N3O3 — CID 122573874

IUPAC4-[7-tert-butyl-5-(4,4-difluorocyclohexen-1-yl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-2-one
SMILESCC(C)(C)c1cc(C2=CCC(F)(F)CC2)nc2cc(C(=O)N3CCNC(=O)C3(C)C)oc12
InChIInChI=1S/C24H29F2N3O3/c1-22(2,3)15-12-16(14-6-8-24(25,26)9-7-14)28-17-13-18(32-19(15)17)20(30)29-11-10-27-21(31)23(29,4)5/h6,12-13H,7-11H2,1-5H3,(H,27,31)
InChIKeyAIUZDHQFZDJQMN-UHFFFAOYSA-N
MW445.51 g/mol
LogP4.68
Rot. Bonds2

About 4-[7-tert-butyl-5-(4,4-difluorocyclohexen-1-yl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-2-one

4-[7-tert-butyl-5-(4,4-difluorocyclohexen-1-yl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-2-one (PubChem CID 122573874) has the molecular formula C24H29F2N3O3 and a molecular weight of 445.51 g/mol. Its IUPAC name is 4-[7-tert-butyl-5-(4,4-difluorocyclohexen-1-yl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-2-one.

Molecular Properties

Compound Name4-[7-tert-butyl-5-(4,4-difluorocyclohexen-1-yl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-2-one
PubChem CID122573874
Molecular FormulaC24H29F2N3O3
Molecular Weight445.51 g/mol
Exact Mass445.22
IUPAC Name4-[7-tert-butyl-5-(4,4-difluorocyclohexen-1-yl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-2-one
SMILESCC(C)(C)c1cc(C2=CCC(F)(F)CC2)nc2cc(C(=O)N3CCNC(=O)C3(C)C)oc12
InChIInChI=1S/C24H29F2N3O3/c1-22(2,3)15-12-16(14-6-8-24(25,26)9-7-14)28-17-13-18(32-19(15)17)20(30)29-11-10-27-21(31)23(29,4)5/h6,12-13H,7-11H2,1-5H3,(H,27,31)
InChIKeyAIUZDHQFZDJQMN-UHFFFAOYSA-N
XLogP4.68
TPSA75.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.51
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[7-tert-butyl-5-(4,4-difluorocyclohexen-1-yl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-2-one?
The IUPAC name of 4-[7-tert-butyl-5-(4,4-difluorocyclohexen-1-yl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-2-one (CID 122573874) is 4-[7-tert-butyl-5-(4,4-difluorocyclohexen-1-yl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-2-one.
What is the SMILES notation for 4-[7-tert-butyl-5-(4,4-difluorocyclohexen-1-yl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-2-one?
The canonical SMILES for 4-[7-tert-butyl-5-(4,4-difluorocyclohexen-1-yl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-2-one is CC(C)(C)c1cc(C2=CCC(F)(F)CC2)nc2cc(C(=O)N3CCNC(=O)C3(C)C)oc12.
What is the InChIKey of 4-[7-tert-butyl-5-(4,4-difluorocyclohexen-1-yl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-2-one?
The InChIKey is AIUZDHQFZDJQMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29F2N3O3/c1-22(2,3)15-12-16(14-6-8-24(25,26)9-7-14)28-17-13-18(32-19(15)17)20(30)29-11-10-27-21(31)23(29,4)5/h6,12-13H,7-11H2,1-5H3,(H,27,31).
What are the key properties of 4-[7-tert-butyl-5-(4,4-difluorocyclohexen-1-yl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-2-one?
4-[7-tert-butyl-5-(4,4-difluorocyclohexen-1-yl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-2-one has a molecular weight of 445.51 g/mol, XLogP of 4.68, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-tert-butyl-5-(4,4-difluorocyclohexen-1-yl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-2-one is sourced from PubChem (CID 122573874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).