[4-[7-tert-butyl-5-[4-(trifluoromethyl)piperidin-1-yl]furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(3-hydroxy-3-methylcyclobutyl)methanone

C30H41F3N4O4 — CID 134296812

About [4-[7-tert-butyl-5-[4-(trifluoromethyl)piperidin-1-yl]furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(3-hydroxy-3-methylcyclobutyl)methanone

[4-[7-tert-butyl-5-[4-(trifluoromethyl)piperidin-1-yl]furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(3-hydroxy-3-methylcyclobutyl)methanone (PubChem CID 134296812) has the molecular formula C30H41F3N4O4 and a molecular weight of 578.68 g/mol. Its IUPAC name is [4-[7-tert-butyl-5-[4-(trifluoromethyl)piperidin-1-yl]furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(3-hydroxy-3-methylcyclobutyl)methanone.

Molecular Properties

• Compound Name: [4-[7-tert-butyl-5-[4-(trifluoromethyl)piperidin-1-yl]furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(3-hydroxy-3-methylcyclobutyl)methanone
• PubChem CID: 134296812
• Molecular Formula: C30H41F3N4O4
• Molecular Weight: 578.68 g/mol
• Exact Mass: 578.31
• IUPAC Name: [4-[7-tert-butyl-5-[4-(trifluoromethyl)piperidin-1-yl]furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(3-hydroxy-3-methylcyclobutyl)methanone
• SMILES: CC1(O)CC(C(=O)N2CCN(C(=O)c3cc4nc(N5CCC(C(F)(F)F)CC5)cc(C(C)(C)C)c4o3)C(C)(C)C2)C1
• InChI: InChI=1S/C30H41F3N4O4/c1-27(2,3)20-13-23(35-9-7-19(8-10-35)30(31,32)33)34-21-14-22(41-24(20)21)26(39)37-12-11-36(17-28(37,4)5)25(38)18-15-29(6,40)16-18/h13-14,18-19,40H,7-12,15-17H2,1-6H3
• InChIKey: GIJUTTUMKYGJHA-UHFFFAOYSA-N
• XLogP: 5.13
• TPSA: 90.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.68
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [4-[7-tert-butyl-5-[4-(trifluoromethyl)piperidin-1-yl]furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(3-hydroxy-3-methylcyclobutyl)methanone?

The IUPAC name of [4-[7-tert-butyl-5-[4-(trifluoromethyl)piperidin-1-yl]furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(3-hydroxy-3-methylcyclobutyl)methanone (CID 134296812) is [4-[7-tert-butyl-5-[4-(trifluoromethyl)piperidin-1-yl]furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(3-hydroxy-3-methylcyclobutyl)methanone.

What is the SMILES notation for [4-[7-tert-butyl-5-[4-(trifluoromethyl)piperidin-1-yl]furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(3-hydroxy-3-methylcyclobutyl)methanone?

The canonical SMILES for [4-[7-tert-butyl-5-[4-(trifluoromethyl)piperidin-1-yl]furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(3-hydroxy-3-methylcyclobutyl)methanone is CC1(O)CC(C(=O)N2CCN(C(=O)c3cc4nc(N5CCC(C(F)(F)F)CC5)cc(C(C)(C)C)c4o3)C(C)(C)C2)C1.

What is the InChIKey of [4-[7-tert-butyl-5-[4-(trifluoromethyl)piperidin-1-yl]furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(3-hydroxy-3-methylcyclobutyl)methanone?

The InChIKey is GIJUTTUMKYGJHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41F3N4O4/c1-27(2,3)20-13-23(35-9-7-19(8-10-35)30(31,32)33)34-21-14-22(41-24(20)21)26(39)37-12-11-36(17-28(37,4)5)25(38)18-15-29(6,40)16-18/h13-14,18-19,40H,7-12,15-17H2,1-6H3.

What are the key properties of [4-[7-tert-butyl-5-[4-(trifluoromethyl)piperidin-1-yl]furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(3-hydroxy-3-methylcyclobutyl)methanone?

[4-[7-tert-butyl-5-[4-(trifluoromethyl)piperidin-1-yl]furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(3-hydroxy-3-methylcyclobutyl)methanone has a molecular weight of 578.68 g/mol, XLogP of 5.13, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[7-tert-butyl-5-[4-(trifluoromethyl)piperidin-1-yl]furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(3-hydroxy-3-methylcyclobutyl)methanone is sourced from PubChem (CID 134296812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).