[(2S)-4-[5-(4-fluorophenyl)-7-(1-methylcyclopropyl)furo[3,2-b]pyridine-2-carbonyl]-2-methylpiperazin-1-yl]-(1H-pyrazol-5-yl)methanone

C27H26FN5O3 — CID 134296584

About [(2S)-4-[5-(4-fluorophenyl)-7-(1-methylcyclopropyl)furo[3,2-b]pyridine-2-carbonyl]-2-methylpiperazin-1-yl]-(1H-pyrazol-5-yl)methanone

[(2S)-4-[5-(4-fluorophenyl)-7-(1-methylcyclopropyl)furo[3,2-b]pyridine-2-carbonyl]-2-methylpiperazin-1-yl]-(1H-pyrazol-5-yl)methanone (PubChem CID 134296584) has the molecular formula C27H26FN5O3 and a molecular weight of 487.54 g/mol. Its IUPAC name is [(2S)-4-[5-(4-fluorophenyl)-7-(1-methylcyclopropyl)furo[3,2-b]pyridine-2-carbonyl]-2-methylpiperazin-1-yl]-(1H-pyrazol-5-yl)methanone.

Molecular Properties

• Compound Name: [(2S)-4-[5-(4-fluorophenyl)-7-(1-methylcyclopropyl)furo[3,2-b]pyridine-2-carbonyl]-2-methylpiperazin-1-yl]-(1H-pyrazol-5-yl)methanone
• PubChem CID: 134296584
• Molecular Formula: C27H26FN5O3
• Molecular Weight: 487.54 g/mol
• Exact Mass: 487.20
• IUPAC Name: [(2S)-4-[5-(4-fluorophenyl)-7-(1-methylcyclopropyl)furo[3,2-b]pyridine-2-carbonyl]-2-methylpiperazin-1-yl]-(1H-pyrazol-5-yl)methanone
• SMILES: C[C@H]1CN(C(=O)c2cc3nc(-c4ccc(F)cc4)cc(C4(C)CC4)c3o2)CCN1C(=O)c1ccn[nH]1
• InChI: InChI=1S/C27H26FN5O3/c1-16-15-32(11-12-33(16)25(34)20-7-10-29-31-20)26(35)23-14-22-24(36-23)19(27(2)8-9-27)13-21(30-22)17-3-5-18(28)6-4-17/h3-7,10,13-14,16H,8-9,11-12,15H2,1-2H3,(H,29,31)/t16-/m0/s1
• InChIKey: BCYLPNBYOZSLRM-INIZCTEOSA-N
• XLogP: 4.40
• TPSA: 95.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	487.54
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [(2S)-4-[5-(4-fluorophenyl)-7-(1-methylcyclopropyl)furo[3,2-b]pyridine-2-carbonyl]-2-methylpiperazin-1-yl]-(1H-pyrazol-5-yl)methanone?

The IUPAC name of [(2S)-4-[5-(4-fluorophenyl)-7-(1-methylcyclopropyl)furo[3,2-b]pyridine-2-carbonyl]-2-methylpiperazin-1-yl]-(1H-pyrazol-5-yl)methanone (CID 134296584) is [(2S)-4-[5-(4-fluorophenyl)-7-(1-methylcyclopropyl)furo[3,2-b]pyridine-2-carbonyl]-2-methylpiperazin-1-yl]-(1H-pyrazol-5-yl)methanone.

What is the SMILES notation for [(2S)-4-[5-(4-fluorophenyl)-7-(1-methylcyclopropyl)furo[3,2-b]pyridine-2-carbonyl]-2-methylpiperazin-1-yl]-(1H-pyrazol-5-yl)methanone?

The canonical SMILES for [(2S)-4-[5-(4-fluorophenyl)-7-(1-methylcyclopropyl)furo[3,2-b]pyridine-2-carbonyl]-2-methylpiperazin-1-yl]-(1H-pyrazol-5-yl)methanone is C[C@H]1CN(C(=O)c2cc3nc(-c4ccc(F)cc4)cc(C4(C)CC4)c3o2)CCN1C(=O)c1ccn[nH]1.

What is the InChIKey of [(2S)-4-[5-(4-fluorophenyl)-7-(1-methylcyclopropyl)furo[3,2-b]pyridine-2-carbonyl]-2-methylpiperazin-1-yl]-(1H-pyrazol-5-yl)methanone?

The InChIKey is BCYLPNBYOZSLRM-INIZCTEOSA-N. The full InChI is InChI=1S/C27H26FN5O3/c1-16-15-32(11-12-33(16)25(34)20-7-10-29-31-20)26(35)23-14-22-24(36-23)19(27(2)8-9-27)13-21(30-22)17-3-5-18(28)6-4-17/h3-7,10,13-14,16H,8-9,11-12,15H2,1-2H3,(H,29,31)/t16-/m0/s1.

What are the key properties of [(2S)-4-[5-(4-fluorophenyl)-7-(1-methylcyclopropyl)furo[3,2-b]pyridine-2-carbonyl]-2-methylpiperazin-1-yl]-(1H-pyrazol-5-yl)methanone?

[(2S)-4-[5-(4-fluorophenyl)-7-(1-methylcyclopropyl)furo[3,2-b]pyridine-2-carbonyl]-2-methylpiperazin-1-yl]-(1H-pyrazol-5-yl)methanone has a molecular weight of 487.54 g/mol, XLogP of 4.40, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-4-[5-(4-fluorophenyl)-7-(1-methylcyclopropyl)furo[3,2-b]pyridine-2-carbonyl]-2-methylpiperazin-1-yl]-(1H-pyrazol-5-yl)methanone is sourced from PubChem (CID 134296584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).