[4-[5-(4-fluorophenyl)-7-propan-2-ylfuro[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(1-methylpyrazol-3-yl)methanone

C28H30FN5O3 — CID 134296596

About [4-[5-(4-fluorophenyl)-7-propan-2-ylfuro[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(1-methylpyrazol-3-yl)methanone

[4-[5-(4-fluorophenyl)-7-propan-2-ylfuro[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(1-methylpyrazol-3-yl)methanone (PubChem CID 134296596) has the molecular formula C28H30FN5O3 and a molecular weight of 503.58 g/mol. Its IUPAC name is [4-[5-(4-fluorophenyl)-7-propan-2-ylfuro[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(1-methylpyrazol-3-yl)methanone.

Molecular Properties

• Compound Name: [4-[5-(4-fluorophenyl)-7-propan-2-ylfuro[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(1-methylpyrazol-3-yl)methanone
• PubChem CID: 134296596
• Molecular Formula: C28H30FN5O3
• Molecular Weight: 503.58 g/mol
• Exact Mass: 503.23
• IUPAC Name: [4-[5-(4-fluorophenyl)-7-propan-2-ylfuro[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(1-methylpyrazol-3-yl)methanone
• SMILES: CC(C)c1cc(-c2ccc(F)cc2)nc2cc(C(=O)N3CCN(C(=O)c4ccn(C)n4)CC3(C)C)oc12
• InChI: InChI=1S/C28H30FN5O3/c1-17(2)20-14-22(18-6-8-19(29)9-7-18)30-23-15-24(37-25(20)23)27(36)34-13-12-33(16-28(34,3)4)26(35)21-10-11-32(5)31-21/h6-11,14-15,17H,12-13,16H2,1-5H3
• InChIKey: HTNJRRNNYZUJMB-UHFFFAOYSA-N
• XLogP: 4.87
• TPSA: 84.47 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.58
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of [4-[5-(4-fluorophenyl)-7-propan-2-ylfuro[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(1-methylpyrazol-3-yl)methanone (CID 134296596) is [4-[5-(4-fluorophenyl)-7-propan-2-ylfuro[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(1-methylpyrazol-3-yl)methanone.

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

The canonical SMILES for [4-[5-(4-fluorophenyl)-7-propan-2-ylfuro[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(1-methylpyrazol-3-yl)methanone is CC(C)c1cc(-c2ccc(F)cc2)nc2cc(C(=O)N3CCN(C(=O)c4ccn(C)n4)CC3(C)C)oc12.

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

The InChIKey is HTNJRRNNYZUJMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FN5O3/c1-17(2)20-14-22(18-6-8-19(29)9-7-18)30-23-15-24(37-25(20)23)27(36)34-13-12-33(16-28(34,3)4)26(35)21-10-11-32(5)31-21/h6-11,14-15,17H,12-13,16H2,1-5H3.

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

[4-[5-(4-fluorophenyl)-7-propan-2-ylfuro[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(1-methylpyrazol-3-yl)methanone has a molecular weight of 503.58 g/mol, XLogP of 4.87, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[5-(4-fluorophenyl)-7-propan-2-ylfuro[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(1-methylpyrazol-3-yl)methanone is sourced from PubChem (CID 134296596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).