1-[2-[3-[[2-amino-5-[2-(oxan-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]-4-fluorophenyl]ethynyl]cyclopropan-1-ol

C₂₅H₂₄FN₃O₃S — CID 157423687

About 1-[2-[3-[[2-amino-5-[2-(oxan-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]-4-fluorophenyl]ethynyl]cyclopropan-1-ol

1-[2-[3-[[2-amino-5-[2-(oxan-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]-4-fluorophenyl]ethynyl]cyclopropan-1-ol (PubChem CID 157423687) has the molecular formula C₂₅H₂₄FN₃O₃S and a molecular weight of 465.55 g/mol. Its IUPAC name is 1-[2-[3-[[2-amino-5-[2-(oxan-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]-4-fluorophenyl]ethynyl]cyclopropan-1-ol.

Molecular Properties

• Compound Name: 1-[2-[3-[[2-amino-5-[2-(oxan-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]-4-fluorophenyl]ethynyl]cyclopropan-1-ol
• PubChem CID: 157423687
• Molecular Formula: C₂₅H₂₄FN₃O₃S
• Molecular Weight: 465.55 g/mol
• Exact Mass: 465.15
• IUPAC Name: 1-[2-[3-[[2-amino-5-[2-(oxan-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]-4-fluorophenyl]ethynyl]cyclopropan-1-ol
• SMILES: Nc1ncc(-c2cnc(C3CCOCC3)s2)cc1OCc1cc(C#CC2(O)CC2)ccc1F
• InChI: InChI=1S/C25H24FN3O3S/c26-20-2-1-16(3-6-25(30)7-8-25)11-19(20)15-32-21-12-18(13-28-23(21)27)22-14-29-24(33-22)17-4-9-31-10-5-17/h1-2,11-14,17,30H,4-5,7-10,15H2,(H2,27,28)
• InChIKey: BPSDCASYXXOQNR-UHFFFAOYSA-N
• XLogP: 4.28
• TPSA: 90.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	465.55
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_OC_no_alk_C(3)', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-[[2-amino-5-[2-(oxan-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]-4-fluorophenyl]ethynyl]cyclopropan-1-ol?

The IUPAC name of 1-[2-[3-[[2-amino-5-[2-(oxan-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]-4-fluorophenyl]ethynyl]cyclopropan-1-ol (CID 157423687) is 1-[2-[3-[[2-amino-5-[2-(oxan-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]-4-fluorophenyl]ethynyl]cyclopropan-1-ol.

What is the SMILES notation for 1-[2-[3-[[2-amino-5-[2-(oxan-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]-4-fluorophenyl]ethynyl]cyclopropan-1-ol?

The canonical SMILES for 1-[2-[3-[[2-amino-5-[2-(oxan-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]-4-fluorophenyl]ethynyl]cyclopropan-1-ol is Nc1ncc(-c2cnc(C3CCOCC3)s2)cc1OCc1cc(C#CC2(O)CC2)ccc1F.

What is the InChIKey of 1-[2-[3-[[2-amino-5-[2-(oxan-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]-4-fluorophenyl]ethynyl]cyclopropan-1-ol?

The InChIKey is BPSDCASYXXOQNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN3O3S/c26-20-2-1-16(3-6-25(30)7-8-25)11-19(20)15-32-21-12-18(13-28-23(21)27)22-14-29-24(33-22)17-4-9-31-10-5-17/h1-2,11-14,17,30H,4-5,7-10,15H2,(H2,27,28).

What are the key properties of 1-[2-[3-[[2-amino-5-[2-(oxan-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]-4-fluorophenyl]ethynyl]cyclopropan-1-ol?

1-[2-[3-[[2-amino-5-[2-(oxan-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]-4-fluorophenyl]ethynyl]cyclopropan-1-ol has a molecular weight of 465.55 g/mol, XLogP of 4.28, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[3-[[2-amino-5-[2-(oxan-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]-4-fluorophenyl]ethynyl]cyclopropan-1-ol is sourced from PubChem (CID 157423687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 157423687 — identifiers, structure, computed properties (public domain)

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