[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-[(3R)-1,1-dioxo-1,2-thiazolidin-3-yl]methanone

C28H32ClFN4O5S — CID 122573845

About [4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-[(3R)-1,1-dioxo-1,2-thiazolidin-3-yl]methanone

[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-[(3R)-1,1-dioxo-1,2-thiazolidin-3-yl]methanone (PubChem CID 122573845) has the molecular formula C28H32ClFN4O5S and a molecular weight of 591.11 g/mol. Its IUPAC name is [4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-[(3R)-1,1-dioxo-1,2-thiazolidin-3-yl]methanone.

Molecular Properties

• Compound Name: [4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-[(3R)-1,1-dioxo-1,2-thiazolidin-3-yl]methanone
• PubChem CID: 122573845
• Molecular Formula: C28H32ClFN4O5S
• Molecular Weight: 591.11 g/mol
• Exact Mass: 590.18
• IUPAC Name: [4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-[(3R)-1,1-dioxo-1,2-thiazolidin-3-yl]methanone
• SMILES: CC(C)(C)c1cc(-c2ccc(Cl)c(F)c2)nc2cc(C(=O)N3CCN(C(=O)[C@H]4CCS(=O)(=O)N4)CC3(C)C)oc12
• InChI: InChI=1S/C28H32ClFN4O5S/c1-27(2,3)17-13-21(16-6-7-18(29)19(30)12-16)31-22-14-23(39-24(17)22)26(36)34-10-9-33(15-28(34,4)5)25(35)20-8-11-40(37,38)32-20/h6-7,12-14,20,32H,8-11,15H2,1-5H3/t20-/m1/s1
• InChIKey: QNTFNIAIIOQGLL-HXUWFJFHSA-N
• XLogP: 4.34
• TPSA: 112.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	591.11
LogP ≤ 5	4.34
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-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-[(3R)-1,1-dioxo-1,2-thiazolidin-3-yl]methanone?

The IUPAC name of [4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-[(3R)-1,1-dioxo-1,2-thiazolidin-3-yl]methanone (CID 122573845) is [4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-[(3R)-1,1-dioxo-1,2-thiazolidin-3-yl]methanone.

What is the SMILES notation for [4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-[(3R)-1,1-dioxo-1,2-thiazolidin-3-yl]methanone?

The canonical SMILES for [4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-[(3R)-1,1-dioxo-1,2-thiazolidin-3-yl]methanone is CC(C)(C)c1cc(-c2ccc(Cl)c(F)c2)nc2cc(C(=O)N3CCN(C(=O)[C@H]4CCS(=O)(=O)N4)CC3(C)C)oc12.

What is the InChIKey of [4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-[(3R)-1,1-dioxo-1,2-thiazolidin-3-yl]methanone?

The InChIKey is QNTFNIAIIOQGLL-HXUWFJFHSA-N. The full InChI is InChI=1S/C28H32ClFN4O5S/c1-27(2,3)17-13-21(16-6-7-18(29)19(30)12-16)31-22-14-23(39-24(17)22)26(36)34-10-9-33(15-28(34,4)5)25(35)20-8-11-40(37,38)32-20/h6-7,12-14,20,32H,8-11,15H2,1-5H3/t20-/m1/s1.

What are the key properties of [4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-[(3R)-1,1-dioxo-1,2-thiazolidin-3-yl]methanone?

[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-[(3R)-1,1-dioxo-1,2-thiazolidin-3-yl]methanone has a molecular weight of 591.11 g/mol, XLogP of 4.34, 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-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-[(3R)-1,1-dioxo-1,2-thiazolidin-3-yl]methanone is sourced from PubChem (CID 122573845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).