2-(2,4-difluorophenyl)-1,1-difluoro-3-(2-methylidene-1,4-diaza-2-azonia-3-azanidacyclopent-4-en-1-yl)-1-[5-(4-propan-2-yloxyphenyl)-2-pyridinyl]propan-2-ol

C25H23F4N5O2 — CID 162614245

About 2-(2,4-difluorophenyl)-1,1-difluoro-3-(2-methylidene-1,4-diaza-2-azonia-3-azanidacyclopent-4-en-1-yl)-1-[5-(4-propan-2-yloxyphenyl)-2-pyridinyl]propan-2-ol

2-(2,4-difluorophenyl)-1,1-difluoro-3-(2-methylidene-1,4-diaza-2-azonia-3-azanidacyclopent-4-en-1-yl)-1-[5-(4-propan-2-yloxyphenyl)-2-pyridinyl]propan-2-ol (PubChem CID 162614245) has the molecular formula C25H23F4N5O2 and a molecular weight of 501.48 g/mol. Its IUPAC name is 2-(2,4-difluorophenyl)-1,1-difluoro-3-(2-methylidene-1,4-diaza-2-azonia-3-azanidacyclopent-4-en-1-yl)-1-[5-(4-propan-2-yloxyphenyl)-2-pyridinyl]propan-2-ol.

Molecular Properties

• Compound Name: 2-(2,4-difluorophenyl)-1,1-difluoro-3-(2-methylidene-1,4-diaza-2-azonia-3-azanidacyclopent-4-en-1-yl)-1-[5-(4-propan-2-yloxyphenyl)-2-pyridinyl]propan-2-ol
• PubChem CID: 162614245
• Molecular Formula: C25H23F4N5O2
• Molecular Weight: 501.48 g/mol
• Exact Mass: 501.18
• IUPAC Name: 2-(2,4-difluorophenyl)-1,1-difluoro-3-(2-methylidene-1,4-diaza-2-azonia-3-azanidacyclopent-4-en-1-yl)-1-[5-(4-propan-2-yloxyphenyl)-2-pyridinyl]propan-2-ol
• SMILES: C=[N+]1[N-]N=CN1CC(O)(c1ccc(F)cc1F)C(F)(F)c1ccc(-c2ccc(OC(C)C)cc2)cn1
• InChI: InChI=1S/C25H23F4N5O2/c1-16(2)36-20-8-4-17(5-9-20)18-6-11-23(30-13-18)25(28,29)24(35,14-34-15-31-32-33(34)3)21-10-7-19(26)12-22(21)27/h4-13,15-16,35H,3,14H2,1-2H3
• InChIKey: MWWICOLTHYDSDL-UHFFFAOYSA-N
• XLogP: 4.97
• TPSA: 75.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.48
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-difluorophenyl)-1,1-difluoro-3-(2-methylidene-1,4-diaza-2-azonia-3-azanidacyclopent-4-en-1-yl)-1-[5-(4-propan-2-yloxyphenyl)-2-pyridinyl]propan-2-ol?

The IUPAC name of 2-(2,4-difluorophenyl)-1,1-difluoro-3-(2-methylidene-1,4-diaza-2-azonia-3-azanidacyclopent-4-en-1-yl)-1-[5-(4-propan-2-yloxyphenyl)-2-pyridinyl]propan-2-ol (CID 162614245) is 2-(2,4-difluorophenyl)-1,1-difluoro-3-(2-methylidene-1,4-diaza-2-azonia-3-azanidacyclopent-4-en-1-yl)-1-[5-(4-propan-2-yloxyphenyl)-2-pyridinyl]propan-2-ol.

What is the SMILES notation for 2-(2,4-difluorophenyl)-1,1-difluoro-3-(2-methylidene-1,4-diaza-2-azonia-3-azanidacyclopent-4-en-1-yl)-1-[5-(4-propan-2-yloxyphenyl)-2-pyridinyl]propan-2-ol?

The canonical SMILES for 2-(2,4-difluorophenyl)-1,1-difluoro-3-(2-methylidene-1,4-diaza-2-azonia-3-azanidacyclopent-4-en-1-yl)-1-[5-(4-propan-2-yloxyphenyl)-2-pyridinyl]propan-2-ol is C=[N+]1[N-]N=CN1CC(O)(c1ccc(F)cc1F)C(F)(F)c1ccc(-c2ccc(OC(C)C)cc2)cn1.

What is the InChIKey of 2-(2,4-difluorophenyl)-1,1-difluoro-3-(2-methylidene-1,4-diaza-2-azonia-3-azanidacyclopent-4-en-1-yl)-1-[5-(4-propan-2-yloxyphenyl)-2-pyridinyl]propan-2-ol?

The InChIKey is MWWICOLTHYDSDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F4N5O2/c1-16(2)36-20-8-4-17(5-9-20)18-6-11-23(30-13-18)25(28,29)24(35,14-34-15-31-32-33(34)3)21-10-7-19(26)12-22(21)27/h4-13,15-16,35H,3,14H2,1-2H3.

What are the key properties of 2-(2,4-difluorophenyl)-1,1-difluoro-3-(2-methylidene-1,4-diaza-2-azonia-3-azanidacyclopent-4-en-1-yl)-1-[5-(4-propan-2-yloxyphenyl)-2-pyridinyl]propan-2-ol?

2-(2,4-difluorophenyl)-1,1-difluoro-3-(2-methylidene-1,4-diaza-2-azonia-3-azanidacyclopent-4-en-1-yl)-1-[5-(4-propan-2-yloxyphenyl)-2-pyridinyl]propan-2-ol has a molecular weight of 501.48 g/mol, XLogP of 4.97, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,4-difluorophenyl)-1,1-difluoro-3-(2-methylidene-1,4-diaza-2-azonia-3-azanidacyclopent-4-en-1-yl)-1-[5-(4-propan-2-yloxyphenyl)-2-pyridinyl]propan-2-ol is sourced from PubChem (CID 162614245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).