4-[7-tert-butyl-5-(4,4-difluorocyclohexyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-1-(trideuteriomethyl)piperazin-2-one

C25H33F2N3O3 — CID 140846185

IUPAC4-[7-tert-butyl-5-(4,4-difluorocyclohexyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-1-(trideuteriomethyl)piperazin-2-one
SMILES[2H]C([2H])([2H])N1CCN(C(=O)c2cc3nc(C4CCC(F)(F)CC4)cc(C(C)(C)C)c3o2)C(C)(C)C1=O
InChIInChI=1S/C25H33F2N3O3/c1-23(2,3)16-13-17(15-7-9-25(26,27)10-8-15)28-18-14-19(33-20(16)18)21(31)30-12-11-29(6)22(32)24(30,4)5/h13-15H,7-12H2,1-6H3/i6D3
InChIKeyORKABCUWIDAKJZ-UNLAWSRZSA-N
MW464.57 g/mol
LogP5.11
Rot. Bonds3

About 4-[7-tert-butyl-5-(4,4-difluorocyclohexyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-1-(trideuteriomethyl)piperazin-2-one

4-[7-tert-butyl-5-(4,4-difluorocyclohexyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-1-(trideuteriomethyl)piperazin-2-one (PubChem CID 140846185) has the molecular formula C25H33F2N3O3 and a molecular weight of 464.57 g/mol. Its IUPAC name is 4-[7-tert-butyl-5-(4,4-difluorocyclohexyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-1-(trideuteriomethyl)piperazin-2-one.

Molecular Properties

Compound Name4-[7-tert-butyl-5-(4,4-difluorocyclohexyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-1-(trideuteriomethyl)piperazin-2-one
PubChem CID140846185
Molecular FormulaC25H33F2N3O3
Molecular Weight464.57 g/mol
Exact Mass464.27
IUPAC Name4-[7-tert-butyl-5-(4,4-difluorocyclohexyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-1-(trideuteriomethyl)piperazin-2-one
SMILES[2H]C([2H])([2H])N1CCN(C(=O)c2cc3nc(C4CCC(F)(F)CC4)cc(C(C)(C)C)c3o2)C(C)(C)C1=O
InChIInChI=1S/C25H33F2N3O3/c1-23(2,3)16-13-17(15-7-9-25(26,27)10-8-15)28-18-14-19(33-20(16)18)21(31)30-12-11-29(6)22(32)24(30,4)5/h13-15H,7-12H2,1-6H3/i6D3
InChIKeyORKABCUWIDAKJZ-UNLAWSRZSA-N
XLogP5.11
TPSA66.65 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.57
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[7-tert-butyl-5-(4,4-difluorocyclohexyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-1-(trideuteriomethyl)piperazin-2-one?
The IUPAC name of 4-[7-tert-butyl-5-(4,4-difluorocyclohexyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-1-(trideuteriomethyl)piperazin-2-one (CID 140846185) is 4-[7-tert-butyl-5-(4,4-difluorocyclohexyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-1-(trideuteriomethyl)piperazin-2-one.
What is the SMILES notation for 4-[7-tert-butyl-5-(4,4-difluorocyclohexyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-1-(trideuteriomethyl)piperazin-2-one?
The canonical SMILES for 4-[7-tert-butyl-5-(4,4-difluorocyclohexyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-1-(trideuteriomethyl)piperazin-2-one is [2H]C([2H])([2H])N1CCN(C(=O)c2cc3nc(C4CCC(F)(F)CC4)cc(C(C)(C)C)c3o2)C(C)(C)C1=O.
What is the InChIKey of 4-[7-tert-butyl-5-(4,4-difluorocyclohexyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-1-(trideuteriomethyl)piperazin-2-one?
The InChIKey is ORKABCUWIDAKJZ-UNLAWSRZSA-N. The full InChI is InChI=1S/C25H33F2N3O3/c1-23(2,3)16-13-17(15-7-9-25(26,27)10-8-15)28-18-14-19(33-20(16)18)21(31)30-12-11-29(6)22(32)24(30,4)5/h13-15H,7-12H2,1-6H3/i6D3.
What are the key properties of 4-[7-tert-butyl-5-(4,4-difluorocyclohexyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-1-(trideuteriomethyl)piperazin-2-one?
4-[7-tert-butyl-5-(4,4-difluorocyclohexyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-1-(trideuteriomethyl)piperazin-2-one has a molecular weight of 464.57 g/mol, XLogP of 5.11, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-tert-butyl-5-(4,4-difluorocyclohexyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-1-(trideuteriomethyl)piperazin-2-one is sourced from PubChem (CID 140846185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).