1-(1-benzylpyrazol-4-yl)-4-[5-(4-fluorophenyl)-7-pentan-3-ylfuro[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-2-one

C35H36FN5O3 — CID 122574123

About 1-(1-benzylpyrazol-4-yl)-4-[5-(4-fluorophenyl)-7-pentan-3-ylfuro[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-2-one

1-(1-benzylpyrazol-4-yl)-4-[5-(4-fluorophenyl)-7-pentan-3-ylfuro[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-2-one (PubChem CID 122574123) has the molecular formula C35H36FN5O3 and a molecular weight of 593.70 g/mol. Its IUPAC name is 1-(1-benzylpyrazol-4-yl)-4-[5-(4-fluorophenyl)-7-pentan-3-ylfuro[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-2-one.

Molecular Properties

• Compound Name: 1-(1-benzylpyrazol-4-yl)-4-[5-(4-fluorophenyl)-7-pentan-3-ylfuro[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-2-one
• PubChem CID: 122574123
• Molecular Formula: C35H36FN5O3
• Molecular Weight: 593.70 g/mol
• Exact Mass: 593.28
• IUPAC Name: 1-(1-benzylpyrazol-4-yl)-4-[5-(4-fluorophenyl)-7-pentan-3-ylfuro[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-2-one
• SMILES: CCC(CC)c1cc(-c2ccc(F)cc2)nc2cc(C(=O)N3CCN(c4cnn(Cc5ccccc5)c4)C(=O)C3(C)C)oc12
• InChI: InChI=1S/C35H36FN5O3/c1-5-24(6-2)28-18-29(25-12-14-26(36)15-13-25)38-30-19-31(44-32(28)30)33(42)41-17-16-40(34(43)35(41,3)4)27-20-37-39(22-27)21-23-10-8-7-9-11-23/h7-15,18-20,22,24H,5-6,16-17,21H2,1-4H3
• InChIKey: MGOGTLOVFMMJGO-UHFFFAOYSA-N
• XLogP: 7.05
• TPSA: 84.47 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.70
LogP ≤ 5	7.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzylpyrazol-4-yl)-4-[5-(4-fluorophenyl)-7-pentan-3-ylfuro[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-2-one?

The IUPAC name of 1-(1-benzylpyrazol-4-yl)-4-[5-(4-fluorophenyl)-7-pentan-3-ylfuro[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-2-one (CID 122574123) is 1-(1-benzylpyrazol-4-yl)-4-[5-(4-fluorophenyl)-7-pentan-3-ylfuro[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-2-one.

What is the SMILES notation for 1-(1-benzylpyrazol-4-yl)-4-[5-(4-fluorophenyl)-7-pentan-3-ylfuro[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-2-one?

The canonical SMILES for 1-(1-benzylpyrazol-4-yl)-4-[5-(4-fluorophenyl)-7-pentan-3-ylfuro[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-2-one is CCC(CC)c1cc(-c2ccc(F)cc2)nc2cc(C(=O)N3CCN(c4cnn(Cc5ccccc5)c4)C(=O)C3(C)C)oc12.

What is the InChIKey of 1-(1-benzylpyrazol-4-yl)-4-[5-(4-fluorophenyl)-7-pentan-3-ylfuro[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-2-one?

The InChIKey is MGOGTLOVFMMJGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36FN5O3/c1-5-24(6-2)28-18-29(25-12-14-26(36)15-13-25)38-30-19-31(44-32(28)30)33(42)41-17-16-40(34(43)35(41,3)4)27-20-37-39(22-27)21-23-10-8-7-9-11-23/h7-15,18-20,22,24H,5-6,16-17,21H2,1-4H3.

What are the key properties of 1-(1-benzylpyrazol-4-yl)-4-[5-(4-fluorophenyl)-7-pentan-3-ylfuro[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-2-one?

1-(1-benzylpyrazol-4-yl)-4-[5-(4-fluorophenyl)-7-pentan-3-ylfuro[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-2-one has a molecular weight of 593.70 g/mol, XLogP of 7.05, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1-benzylpyrazol-4-yl)-4-[5-(4-fluorophenyl)-7-pentan-3-ylfuro[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-2-one is sourced from PubChem (CID 122574123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).