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

C26H26F3N3O3 — CID 122573865

IUPAC4-[7-(4,4-difluorocyclohexyl)-5-(4-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-2-one
SMILESCC1(C)C(=O)NCCN1C(=O)c1cc2nc(-c3ccc(F)cc3)cc(C3CCC(F)(F)CC3)c2o1
InChIInChI=1S/C26H26F3N3O3/c1-25(2)24(34)30-11-12-32(25)23(33)21-14-20-22(35-21)18(15-7-9-26(28,29)10-8-15)13-19(31-20)16-3-5-17(27)6-4-16/h3-6,13-15H,7-12H2,1-2H3,(H,30,34)
InChIKeyURJGRJNUHWKMCR-UHFFFAOYSA-N
MW485.51 g/mol
LogP5.28
Rot. Bonds3

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

4-[7-(4,4-difluorocyclohexyl)-5-(4-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-2-one (PubChem CID 122573865) has the molecular formula C26H26F3N3O3 and a molecular weight of 485.51 g/mol. Its IUPAC name is 4-[7-(4,4-difluorocyclohexyl)-5-(4-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-2-one.

Molecular Properties

Compound Name4-[7-(4,4-difluorocyclohexyl)-5-(4-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-2-one
PubChem CID122573865
Molecular FormulaC26H26F3N3O3
Molecular Weight485.51 g/mol
Exact Mass485.19
IUPAC Name4-[7-(4,4-difluorocyclohexyl)-5-(4-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-2-one
SMILESCC1(C)C(=O)NCCN1C(=O)c1cc2nc(-c3ccc(F)cc3)cc(C3CCC(F)(F)CC3)c2o1
InChIInChI=1S/C26H26F3N3O3/c1-25(2)24(34)30-11-12-32(25)23(33)21-14-20-22(35-21)18(15-7-9-26(28,29)10-8-15)13-19(31-20)16-3-5-17(27)6-4-16/h3-6,13-15H,7-12H2,1-2H3,(H,30,34)
InChIKeyURJGRJNUHWKMCR-UHFFFAOYSA-N
XLogP5.28
TPSA75.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.51
LogP ≤ 55.28
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-difluorocyclohexyl)-5-(4-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-2-one?
The IUPAC name of 4-[7-(4,4-difluorocyclohexyl)-5-(4-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-2-one (CID 122573865) is 4-[7-(4,4-difluorocyclohexyl)-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-difluorocyclohexyl)-5-(4-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-2-one?
The canonical SMILES for 4-[7-(4,4-difluorocyclohexyl)-5-(4-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-2-one is CC1(C)C(=O)NCCN1C(=O)c1cc2nc(-c3ccc(F)cc3)cc(C3CCC(F)(F)CC3)c2o1.
What is the InChIKey of 4-[7-(4,4-difluorocyclohexyl)-5-(4-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-2-one?
The InChIKey is URJGRJNUHWKMCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F3N3O3/c1-25(2)24(34)30-11-12-32(25)23(33)21-14-20-22(35-21)18(15-7-9-26(28,29)10-8-15)13-19(31-20)16-3-5-17(27)6-4-16/h3-6,13-15H,7-12H2,1-2H3,(H,30,34).
What are the key properties of 4-[7-(4,4-difluorocyclohexyl)-5-(4-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-2-one?
4-[7-(4,4-difluorocyclohexyl)-5-(4-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-2-one has a molecular weight of 485.51 g/mol, XLogP of 5.28, 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-difluorocyclohexyl)-5-(4-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-2-one is sourced from PubChem (CID 122573865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).