[3-carboxy-1-[5-fluoro-4-(4-fluorophenyl)-6-phenyl-2-propan-2-yl-3-pyridinyl]-4-hydroxypent-1-yn-3-yl]-methoxy-oxophosphanium

C27H25F2NO5P+ — CID 67715023

About [3-carboxy-1-[5-fluoro-4-(4-fluorophenyl)-6-phenyl-2-propan-2-yl-3-pyridinyl]-4-hydroxypent-1-yn-3-yl]-methoxy-oxophosphanium

[3-carboxy-1-[5-fluoro-4-(4-fluorophenyl)-6-phenyl-2-propan-2-yl-3-pyridinyl]-4-hydroxypent-1-yn-3-yl]-methoxy-oxophosphanium (PubChem CID 67715023) has the molecular formula C27H25F2NO5P+ and a molecular weight of 512.47 g/mol. Its IUPAC name is [3-carboxy-1-[5-fluoro-4-(4-fluorophenyl)-6-phenyl-2-propan-2-yl-3-pyridinyl]-4-hydroxypent-1-yn-3-yl]-methoxy-oxophosphanium.

Molecular Properties

• Compound Name: [3-carboxy-1-[5-fluoro-4-(4-fluorophenyl)-6-phenyl-2-propan-2-yl-3-pyridinyl]-4-hydroxypent-1-yn-3-yl]-methoxy-oxophosphanium
• PubChem CID: 67715023
• Molecular Formula: C27H25F2NO5P+
• Molecular Weight: 512.47 g/mol
• Exact Mass: 512.14
• IUPAC Name: [3-carboxy-1-[5-fluoro-4-(4-fluorophenyl)-6-phenyl-2-propan-2-yl-3-pyridinyl]-4-hydroxypent-1-yn-3-yl]-methoxy-oxophosphanium
• SMILES: CO[P+](=O)C(C#Cc1c(C(C)C)nc(-c2ccccc2)c(F)c1-c1ccc(F)cc1)(C(=O)O)C(C)O
• InChI: InChI=1S/C27H24F2NO5P/c1-16(2)24-21(14-15-27(17(3)31,26(32)33)36(34)35-4)22(18-10-12-20(28)13-11-18)23(29)25(30-24)19-8-6-5-7-9-19/h5-13,16-17,31H,1-4H3/p+1
• InChIKey: LWSVIGSHOZSBRK-UHFFFAOYSA-O
• XLogP: 5.76
• TPSA: 96.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.47
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-carboxy-1-[5-fluoro-4-(4-fluorophenyl)-6-phenyl-2-propan-2-yl-3-pyridinyl]-4-hydroxypent-1-yn-3-yl]-methoxy-oxophosphanium?

The IUPAC name of [3-carboxy-1-[5-fluoro-4-(4-fluorophenyl)-6-phenyl-2-propan-2-yl-3-pyridinyl]-4-hydroxypent-1-yn-3-yl]-methoxy-oxophosphanium (CID 67715023) is [3-carboxy-1-[5-fluoro-4-(4-fluorophenyl)-6-phenyl-2-propan-2-yl-3-pyridinyl]-4-hydroxypent-1-yn-3-yl]-methoxy-oxophosphanium.

What is the SMILES notation for [3-carboxy-1-[5-fluoro-4-(4-fluorophenyl)-6-phenyl-2-propan-2-yl-3-pyridinyl]-4-hydroxypent-1-yn-3-yl]-methoxy-oxophosphanium?

The canonical SMILES for [3-carboxy-1-[5-fluoro-4-(4-fluorophenyl)-6-phenyl-2-propan-2-yl-3-pyridinyl]-4-hydroxypent-1-yn-3-yl]-methoxy-oxophosphanium is CO[P+](=O)C(C#Cc1c(C(C)C)nc(-c2ccccc2)c(F)c1-c1ccc(F)cc1)(C(=O)O)C(C)O.

What is the InChIKey of [3-carboxy-1-[5-fluoro-4-(4-fluorophenyl)-6-phenyl-2-propan-2-yl-3-pyridinyl]-4-hydroxypent-1-yn-3-yl]-methoxy-oxophosphanium?

The InChIKey is LWSVIGSHOZSBRK-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H24F2NO5P/c1-16(2)24-21(14-15-27(17(3)31,26(32)33)36(34)35-4)22(18-10-12-20(28)13-11-18)23(29)25(30-24)19-8-6-5-7-9-19/h5-13,16-17,31H,1-4H3/p+1.

What are the key properties of [3-carboxy-1-[5-fluoro-4-(4-fluorophenyl)-6-phenyl-2-propan-2-yl-3-pyridinyl]-4-hydroxypent-1-yn-3-yl]-methoxy-oxophosphanium?

[3-carboxy-1-[5-fluoro-4-(4-fluorophenyl)-6-phenyl-2-propan-2-yl-3-pyridinyl]-4-hydroxypent-1-yn-3-yl]-methoxy-oxophosphanium has a molecular weight of 512.47 g/mol, XLogP of 5.76, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [3-carboxy-1-[5-fluoro-4-(4-fluorophenyl)-6-phenyl-2-propan-2-yl-3-pyridinyl]-4-hydroxypent-1-yn-3-yl]-methoxy-oxophosphanium is sourced from PubChem (CID 67715023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).