4-[7-(4,4-dimethylcyclohexyl)-5-(4-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-2-one

C28H32FN3O3 — CID 134296669

IUPAC4-[7-(4,4-dimethylcyclohexyl)-5-(4-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-2-one
SMILESCC1(C)CCC(c2cc(-c3ccc(F)cc3)nc3cc(C(=O)N4CCNC(=O)C4(C)C)oc23)CC1
InChIInChI=1S/C28H32FN3O3/c1-27(2)11-9-17(10-12-27)20-15-21(18-5-7-19(29)8-6-18)31-22-16-23(35-24(20)22)25(33)32-14-13-30-26(34)28(32,3)4/h5-8,15-17H,9-14H2,1-4H3,(H,30,34)
InChIKeyWANPULVQQSFTNA-UHFFFAOYSA-N
MW477.58 g/mol
LogP5.67
Rot. Bonds3

About 4-[7-(4,4-dimethylcyclohexyl)-5-(4-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-2-one

4-[7-(4,4-dimethylcyclohexyl)-5-(4-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-2-one (PubChem CID 134296669) has the molecular formula C28H32FN3O3 and a molecular weight of 477.58 g/mol. Its IUPAC name is 4-[7-(4,4-dimethylcyclohexyl)-5-(4-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-2-one.

Molecular Properties

Compound Name4-[7-(4,4-dimethylcyclohexyl)-5-(4-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-2-one
PubChem CID134296669
Molecular FormulaC28H32FN3O3
Molecular Weight477.58 g/mol
Exact Mass477.24
IUPAC Name4-[7-(4,4-dimethylcyclohexyl)-5-(4-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-2-one
SMILESCC1(C)CCC(c2cc(-c3ccc(F)cc3)nc3cc(C(=O)N4CCNC(=O)C4(C)C)oc23)CC1
InChIInChI=1S/C28H32FN3O3/c1-27(2)11-9-17(10-12-27)20-15-21(18-5-7-19(29)8-6-18)31-22-16-23(35-24(20)22)25(33)32-14-13-30-26(34)28(32,3)4/h5-8,15-17H,9-14H2,1-4H3,(H,30,34)
InChIKeyWANPULVQQSFTNA-UHFFFAOYSA-N
XLogP5.67
TPSA75.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.58
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[7-(4,4-dimethylcyclohexyl)-5-(4-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-2-one?
The IUPAC name of 4-[7-(4,4-dimethylcyclohexyl)-5-(4-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-2-one (CID 134296669) is 4-[7-(4,4-dimethylcyclohexyl)-5-(4-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-2-one.
What is the SMILES notation for 4-[7-(4,4-dimethylcyclohexyl)-5-(4-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-2-one?
The canonical SMILES for 4-[7-(4,4-dimethylcyclohexyl)-5-(4-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-2-one is CC1(C)CCC(c2cc(-c3ccc(F)cc3)nc3cc(C(=O)N4CCNC(=O)C4(C)C)oc23)CC1.
What is the InChIKey of 4-[7-(4,4-dimethylcyclohexyl)-5-(4-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-2-one?
The InChIKey is WANPULVQQSFTNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32FN3O3/c1-27(2)11-9-17(10-12-27)20-15-21(18-5-7-19(29)8-6-18)31-22-16-23(35-24(20)22)25(33)32-14-13-30-26(34)28(32,3)4/h5-8,15-17H,9-14H2,1-4H3,(H,30,34).
What are the key properties of 4-[7-(4,4-dimethylcyclohexyl)-5-(4-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-2-one?
4-[7-(4,4-dimethylcyclohexyl)-5-(4-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-2-one has a molecular weight of 477.58 g/mol, XLogP of 5.67, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-(4,4-dimethylcyclohexyl)-5-(4-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-2-one is sourced from PubChem (CID 134296669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).