6-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-N-methylsulfonylpyridine-2-carboxamide

C31H33ClFN5O5S — CID 134296995

About 6-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-N-methylsulfonylpyridine-2-carboxamide

6-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-N-methylsulfonylpyridine-2-carboxamide (PubChem CID 134296995) has the molecular formula C31H33ClFN5O5S and a molecular weight of 642.15 g/mol. Its IUPAC name is 6-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-N-methylsulfonylpyridine-2-carboxamide.

Molecular Properties

• Compound Name: 6-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-N-methylsulfonylpyridine-2-carboxamide
• PubChem CID: 134296995
• Molecular Formula: C31H33ClFN5O5S
• Molecular Weight: 642.15 g/mol
• Exact Mass: 641.19
• IUPAC Name: 6-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-N-methylsulfonylpyridine-2-carboxamide
• SMILES: CC(C)(C)c1cc(-c2ccc(Cl)c(F)c2)nc2cc(C(=O)N3CCN(c4cccc(C(=O)NS(C)(=O)=O)n4)CC3(C)C)oc12
• InChI: InChI=1S/C31H33ClFN5O5S/c1-30(2,3)19-15-23(18-10-11-20(32)21(33)14-18)34-24-16-25(43-27(19)24)29(40)38-13-12-37(17-31(38,4)5)26-9-7-8-22(35-26)28(39)36-44(6,41)42/h7-11,14-16H,12-13,17H2,1-6H3,(H,36,39)
• InChIKey: KBIKAPKBLLIOHS-UHFFFAOYSA-N
• XLogP: 5.41
• TPSA: 125.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.15
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-N-methylsulfonylpyridine-2-carboxamide?

The IUPAC name of 6-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-N-methylsulfonylpyridine-2-carboxamide (CID 134296995) is 6-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-N-methylsulfonylpyridine-2-carboxamide.

What is the SMILES notation for 6-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-N-methylsulfonylpyridine-2-carboxamide?

The canonical SMILES for 6-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-N-methylsulfonylpyridine-2-carboxamide is CC(C)(C)c1cc(-c2ccc(Cl)c(F)c2)nc2cc(C(=O)N3CCN(c4cccc(C(=O)NS(C)(=O)=O)n4)CC3(C)C)oc12.

What is the InChIKey of 6-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-N-methylsulfonylpyridine-2-carboxamide?

The InChIKey is KBIKAPKBLLIOHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33ClFN5O5S/c1-30(2,3)19-15-23(18-10-11-20(32)21(33)14-18)34-24-16-25(43-27(19)24)29(40)38-13-12-37(17-31(38,4)5)26-9-7-8-22(35-26)28(39)36-44(6,41)42/h7-11,14-16H,12-13,17H2,1-6H3,(H,36,39).

What are the key properties of 6-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-N-methylsulfonylpyridine-2-carboxamide?

6-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-N-methylsulfonylpyridine-2-carboxamide has a molecular weight of 642.15 g/mol, XLogP of 5.41, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-N-methylsulfonylpyridine-2-carboxamide is sourced from PubChem (CID 134296995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).