4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-1-(2-methylpyrazol-3-yl)sulfonylpiperazin-2-one

C28H29ClFN5O5S — CID 122574167

About 4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-1-(2-methylpyrazol-3-yl)sulfonylpiperazin-2-one

4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-1-(2-methylpyrazol-3-yl)sulfonylpiperazin-2-one (PubChem CID 122574167) has the molecular formula C28H29ClFN5O5S and a molecular weight of 602.09 g/mol. Its IUPAC name is 4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-1-(2-methylpyrazol-3-yl)sulfonylpiperazin-2-one.

Molecular Properties

• Compound Name: 4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-1-(2-methylpyrazol-3-yl)sulfonylpiperazin-2-one
• PubChem CID: 122574167
• Molecular Formula: C28H29ClFN5O5S
• Molecular Weight: 602.09 g/mol
• Exact Mass: 601.16
• IUPAC Name: 4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-1-(2-methylpyrazol-3-yl)sulfonylpiperazin-2-one
• SMILES: Cn1nccc1S(=O)(=O)N1CCN(C(=O)c2cc3nc(-c4ccc(Cl)c(F)c4)cc(C(C)(C)C)c3o2)C(C)(C)C1=O
• InChI: InChI=1S/C28H29ClFN5O5S/c1-27(2,3)17-14-20(16-7-8-18(29)19(30)13-16)32-21-15-22(40-24(17)21)25(36)34-11-12-35(26(37)28(34,4)5)41(38,39)23-9-10-31-33(23)6/h7-10,13-15H,11-12H2,1-6H3
• InChIKey: ASNGPQOVGCDSFY-UHFFFAOYSA-N
• XLogP: 4.77
• TPSA: 118.61 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	602.09
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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-dimethyl-1-(2-methylpyrazol-3-yl)sulfonylpiperazin-2-one?

The IUPAC name of 4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-1-(2-methylpyrazol-3-yl)sulfonylpiperazin-2-one (CID 122574167) is 4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-1-(2-methylpyrazol-3-yl)sulfonylpiperazin-2-one.

What is the SMILES notation for 4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-1-(2-methylpyrazol-3-yl)sulfonylpiperazin-2-one?

The canonical SMILES for 4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-1-(2-methylpyrazol-3-yl)sulfonylpiperazin-2-one is Cn1nccc1S(=O)(=O)N1CCN(C(=O)c2cc3nc(-c4ccc(Cl)c(F)c4)cc(C(C)(C)C)c3o2)C(C)(C)C1=O.

What is the InChIKey of 4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-1-(2-methylpyrazol-3-yl)sulfonylpiperazin-2-one?

The InChIKey is ASNGPQOVGCDSFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClFN5O5S/c1-27(2,3)17-14-20(16-7-8-18(29)19(30)13-16)32-21-15-22(40-24(17)21)25(36)34-11-12-35(26(37)28(34,4)5)41(38,39)23-9-10-31-33(23)6/h7-10,13-15H,11-12H2,1-6H3.

What are the key properties of 4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-1-(2-methylpyrazol-3-yl)sulfonylpiperazin-2-one?

4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-1-(2-methylpyrazol-3-yl)sulfonylpiperazin-2-one has a molecular weight of 602.09 g/mol, XLogP of 4.77, 4 rotatable bonds, 0 hydrogen bond donors, and 8 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-dimethyl-1-(2-methylpyrazol-3-yl)sulfonylpiperazin-2-one is sourced from PubChem (CID 122574167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).