OKPWSOBCJIOYOR-UHFFFAOYSA-N

C₂₈H₃₀F₄N₈O₅P+ — CID 154037078

About OKPWSOBCJIOYOR-UHFFFAOYSA-N

OKPWSOBCJIOYOR-UHFFFAOYSA-N (PubChem CID 154037078) has the molecular formula C₂₈H₃₀F₄N₈O₅P+ and a molecular weight of 665.57 g/mol. Its IUPAC name is [3-fluoro-4-[[4-[2-[[6-[1-(4-hydroxybutyl)pyrazol-4-yl]-2-(methylcarbamoyl)-3-pyridinyl]amino]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methoxy-hydroxy-oxophosphanium.

Molecular Properties

• Compound Name: OKPWSOBCJIOYOR-UHFFFAOYSA-N
• PubChem CID: 154037078
• Molecular Formula: C₂₈H₃₀F₄N₈O₅P+
• Molecular Weight: 665.57 g/mol
• Exact Mass: 665.20
• IUPAC Name: [3-fluoro-4-[[4-[2-[[6-[1-(4-hydroxybutyl)pyrazol-4-yl]-2-(methylcarbamoyl)-3-pyridinyl]amino]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methoxy-hydroxy-oxophosphanium
• SMILES: CNC(=O)c1nc(-c2cnn(CCCCO)c2)ccc1NCCc1nc(Nc2ccc(CO[P+](=O)O)cc2F)ncc1C(F)(F)F
• InChI: InChI=1S/C28H29F4N8O5P/c1-33-26(42)25-24(7-6-21(37-25)18-13-36-40(15-18)10-2-3-11-41)34-9-8-22-19(28(30,31)32)14-35-27(38-22)39-23-5-4-17(12-20(23)29)16-45-46(43)44/h4-7,12-15,41H,2-3,8-11,16H2,1H3,(H3-,33,34,35,38,39,42,43,44)/p+1
• InChIKey: LKEFKJUXCXBRJX-UHFFFAOYSA-O
• XLogP: 4.59
• TPSA: 176.41 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	665.57
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of OKPWSOBCJIOYOR-UHFFFAOYSA-N?

The IUPAC name of OKPWSOBCJIOYOR-UHFFFAOYSA-N (CID 154037078) is [3-fluoro-4-[[4-[2-[[6-[1-(4-hydroxybutyl)pyrazol-4-yl]-2-(methylcarbamoyl)-3-pyridinyl]amino]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methoxy-hydroxy-oxophosphanium.

What is the SMILES notation for OKPWSOBCJIOYOR-UHFFFAOYSA-N?

The canonical SMILES for OKPWSOBCJIOYOR-UHFFFAOYSA-N is CNC(=O)c1nc(-c2cnn(CCCCO)c2)ccc1NCCc1nc(Nc2ccc(CO[P+](=O)O)cc2F)ncc1C(F)(F)F.

What is the InChIKey of OKPWSOBCJIOYOR-UHFFFAOYSA-N?

The InChIKey is LKEFKJUXCXBRJX-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H29F4N8O5P/c1-33-26(42)25-24(7-6-21(37-25)18-13-36-40(15-18)10-2-3-11-41)34-9-8-22-19(28(30,31)32)14-35-27(38-22)39-23-5-4-17(12-20(23)29)16-45-46(43)44/h4-7,12-15,41H,2-3,8-11,16H2,1H3,(H3-,33,34,35,38,39,42,43,44)/p+1.

What are the key properties of OKPWSOBCJIOYOR-UHFFFAOYSA-N?

OKPWSOBCJIOYOR-UHFFFAOYSA-N has a molecular weight of 665.57 g/mol, XLogP of 4.59, 15 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for OKPWSOBCJIOYOR-UHFFFAOYSA-N is sourced from PubChem (CID 154037078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 154037078 — identifiers, structure, computed properties (public domain)

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