4-[7-tert-butyl-5-(4-chlorophenyl)furo[3,2-b]pyridine-2-carbonyl]-1-[2-[(4-methoxyphenyl)methyl]-5-methylpyrazol-3-yl]-3,3-dimethylpiperazin-2-one

C36H38ClN5O4 — CID 122573899

About 4-[7-tert-butyl-5-(4-chlorophenyl)furo[3,2-b]pyridine-2-carbonyl]-1-[2-[(4-methoxyphenyl)methyl]-5-methylpyrazol-3-yl]-3,3-dimethylpiperazin-2-one

4-[7-tert-butyl-5-(4-chlorophenyl)furo[3,2-b]pyridine-2-carbonyl]-1-[2-[(4-methoxyphenyl)methyl]-5-methylpyrazol-3-yl]-3,3-dimethylpiperazin-2-one (PubChem CID 122573899) has the molecular formula C36H38ClN5O4 and a molecular weight of 640.18 g/mol. Its IUPAC name is 4-[7-tert-butyl-5-(4-chlorophenyl)furo[3,2-b]pyridine-2-carbonyl]-1-[2-[(4-methoxyphenyl)methyl]-5-methylpyrazol-3-yl]-3,3-dimethylpiperazin-2-one.

Molecular Properties

• Compound Name: 4-[7-tert-butyl-5-(4-chlorophenyl)furo[3,2-b]pyridine-2-carbonyl]-1-[2-[(4-methoxyphenyl)methyl]-5-methylpyrazol-3-yl]-3,3-dimethylpiperazin-2-one
• PubChem CID: 122573899
• Molecular Formula: C36H38ClN5O4
• Molecular Weight: 640.18 g/mol
• Exact Mass: 639.26
• IUPAC Name: 4-[7-tert-butyl-5-(4-chlorophenyl)furo[3,2-b]pyridine-2-carbonyl]-1-[2-[(4-methoxyphenyl)methyl]-5-methylpyrazol-3-yl]-3,3-dimethylpiperazin-2-one
• SMILES: COc1ccc(Cn2nc(C)cc2N2CCN(C(=O)c3cc4nc(-c5ccc(Cl)cc5)cc(C(C)(C)C)c4o3)C(C)(C)C2=O)cc1
• InChI: InChI=1S/C36H38ClN5O4/c1-22-18-31(42(39-22)21-23-8-14-26(45-7)15-9-23)40-16-17-41(36(5,6)34(40)44)33(43)30-20-29-32(46-30)27(35(2,3)4)19-28(38-29)24-10-12-25(37)13-11-24/h8-15,18-20H,16-17,21H2,1-7H3
• InChIKey: UFWQQWGMHQUPAA-UHFFFAOYSA-N
• XLogP: 7.28
• TPSA: 93.70 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.18
LogP ≤ 5	7.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[7-tert-butyl-5-(4-chlorophenyl)furo[3,2-b]pyridine-2-carbonyl]-1-[2-[(4-methoxyphenyl)methyl]-5-methylpyrazol-3-yl]-3,3-dimethylpiperazin-2-one?

The IUPAC name of 4-[7-tert-butyl-5-(4-chlorophenyl)furo[3,2-b]pyridine-2-carbonyl]-1-[2-[(4-methoxyphenyl)methyl]-5-methylpyrazol-3-yl]-3,3-dimethylpiperazin-2-one (CID 122573899) is 4-[7-tert-butyl-5-(4-chlorophenyl)furo[3,2-b]pyridine-2-carbonyl]-1-[2-[(4-methoxyphenyl)methyl]-5-methylpyrazol-3-yl]-3,3-dimethylpiperazin-2-one.

What is the SMILES notation for 4-[7-tert-butyl-5-(4-chlorophenyl)furo[3,2-b]pyridine-2-carbonyl]-1-[2-[(4-methoxyphenyl)methyl]-5-methylpyrazol-3-yl]-3,3-dimethylpiperazin-2-one?

The canonical SMILES for 4-[7-tert-butyl-5-(4-chlorophenyl)furo[3,2-b]pyridine-2-carbonyl]-1-[2-[(4-methoxyphenyl)methyl]-5-methylpyrazol-3-yl]-3,3-dimethylpiperazin-2-one is COc1ccc(Cn2nc(C)cc2N2CCN(C(=O)c3cc4nc(-c5ccc(Cl)cc5)cc(C(C)(C)C)c4o3)C(C)(C)C2=O)cc1.

What is the InChIKey of 4-[7-tert-butyl-5-(4-chlorophenyl)furo[3,2-b]pyridine-2-carbonyl]-1-[2-[(4-methoxyphenyl)methyl]-5-methylpyrazol-3-yl]-3,3-dimethylpiperazin-2-one?

The InChIKey is UFWQQWGMHQUPAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38ClN5O4/c1-22-18-31(42(39-22)21-23-8-14-26(45-7)15-9-23)40-16-17-41(36(5,6)34(40)44)33(43)30-20-29-32(46-30)27(35(2,3)4)19-28(38-29)24-10-12-25(37)13-11-24/h8-15,18-20H,16-17,21H2,1-7H3.

What are the key properties of 4-[7-tert-butyl-5-(4-chlorophenyl)furo[3,2-b]pyridine-2-carbonyl]-1-[2-[(4-methoxyphenyl)methyl]-5-methylpyrazol-3-yl]-3,3-dimethylpiperazin-2-one?

4-[7-tert-butyl-5-(4-chlorophenyl)furo[3,2-b]pyridine-2-carbonyl]-1-[2-[(4-methoxyphenyl)methyl]-5-methylpyrazol-3-yl]-3,3-dimethylpiperazin-2-one has a molecular weight of 640.18 g/mol, XLogP of 7.28, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[7-tert-butyl-5-(4-chlorophenyl)furo[3,2-b]pyridine-2-carbonyl]-1-[2-[(4-methoxyphenyl)methyl]-5-methylpyrazol-3-yl]-3,3-dimethylpiperazin-2-one is sourced from PubChem (CID 122573899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).