6-[4-[7-tert-butyl-5-(4,4-dimethylcyclohexyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-5-fluoropyridine-3-carboxylic acid

C32H41FN4O4 — CID 134296773

About 6-[4-[7-tert-butyl-5-(4,4-dimethylcyclohexyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-5-fluoropyridine-3-carboxylic acid

6-[4-[7-tert-butyl-5-(4,4-dimethylcyclohexyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-5-fluoropyridine-3-carboxylic acid (PubChem CID 134296773) has the molecular formula C32H41FN4O4 and a molecular weight of 564.70 g/mol. Its IUPAC name is 6-[4-[7-tert-butyl-5-(4,4-dimethylcyclohexyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-5-fluoropyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 6-[4-[7-tert-butyl-5-(4,4-dimethylcyclohexyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-5-fluoropyridine-3-carboxylic acid
• PubChem CID: 134296773
• Molecular Formula: C32H41FN4O4
• Molecular Weight: 564.70 g/mol
• Exact Mass: 564.31
• IUPAC Name: 6-[4-[7-tert-butyl-5-(4,4-dimethylcyclohexyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-5-fluoropyridine-3-carboxylic acid
• SMILES: CC1(C)CCC(c2cc(C(C)(C)C)c3oc(C(=O)N4CCN(c5ncc(C(=O)O)cc5F)CC4(C)C)cc3n2)CC1
• InChI: InChI=1S/C32H41FN4O4/c1-30(2,3)21-15-23(19-8-10-31(4,5)11-9-19)35-24-16-25(41-26(21)24)28(38)37-13-12-36(18-32(37,6)7)27-22(33)14-20(17-34-27)29(39)40/h14-17,19H,8-13,18H2,1-7H3,(H,39,40)
• InChIKey: OMQGNEGVFKPMSZ-UHFFFAOYSA-N
• XLogP: 6.78
• TPSA: 99.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.70
LogP ≤ 5	6.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 6-[4-[7-tert-butyl-5-(4,4-dimethylcyclohexyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-5-fluoropyridine-3-carboxylic acid?

The IUPAC name of 6-[4-[7-tert-butyl-5-(4,4-dimethylcyclohexyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-5-fluoropyridine-3-carboxylic acid (CID 134296773) is 6-[4-[7-tert-butyl-5-(4,4-dimethylcyclohexyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-5-fluoropyridine-3-carboxylic acid.

What is the SMILES notation for 6-[4-[7-tert-butyl-5-(4,4-dimethylcyclohexyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-5-fluoropyridine-3-carboxylic acid?

The canonical SMILES for 6-[4-[7-tert-butyl-5-(4,4-dimethylcyclohexyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-5-fluoropyridine-3-carboxylic acid is CC1(C)CCC(c2cc(C(C)(C)C)c3oc(C(=O)N4CCN(c5ncc(C(=O)O)cc5F)CC4(C)C)cc3n2)CC1.

What is the InChIKey of 6-[4-[7-tert-butyl-5-(4,4-dimethylcyclohexyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-5-fluoropyridine-3-carboxylic acid?

The InChIKey is OMQGNEGVFKPMSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41FN4O4/c1-30(2,3)21-15-23(19-8-10-31(4,5)11-9-19)35-24-16-25(41-26(21)24)28(38)37-13-12-36(18-32(37,6)7)27-22(33)14-20(17-34-27)29(39)40/h14-17,19H,8-13,18H2,1-7H3,(H,39,40).

What are the key properties of 6-[4-[7-tert-butyl-5-(4,4-dimethylcyclohexyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-5-fluoropyridine-3-carboxylic acid?

6-[4-[7-tert-butyl-5-(4,4-dimethylcyclohexyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-5-fluoropyridine-3-carboxylic acid has a molecular weight of 564.70 g/mol, XLogP of 6.78, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[7-tert-butyl-5-(4,4-dimethylcyclohexyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-5-fluoropyridine-3-carboxylic acid is sourced from PubChem (CID 134296773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).