3,3-difluoro-2-[4-[5-fluoro-6-(8λ3-ioda-2,9-diazabicyclo[4.3.0]nona-1(6),2,4,7-tetraen-7-yl)-2-pyridinyl]piperazin-2-yl]butan-2-ol

C19H21F3IN5O — CID 162543981

About 3,3-difluoro-2-[4-[5-fluoro-6-(8λ3-ioda-2,9-diazabicyclo[4.3.0]nona-1(6),2,4,7-tetraen-7-yl)-2-pyridinyl]piperazin-2-yl]butan-2-ol

3,3-difluoro-2-[4-[5-fluoro-6-(8λ3-ioda-2,9-diazabicyclo[4.3.0]nona-1(6),2,4,7-tetraen-7-yl)-2-pyridinyl]piperazin-2-yl]butan-2-ol (PubChem CID 162543981) has the molecular formula C19H21F3IN5O and a molecular weight of 519.31 g/mol. Its IUPAC name is 3,3-difluoro-2-[4-[5-fluoro-6-(8λ3-ioda-2,9-diazabicyclo[4.3.0]nona-1(6),2,4,7-tetraen-7-yl)-2-pyridinyl]piperazin-2-yl]butan-2-ol.

Molecular Properties

• Compound Name: 3,3-difluoro-2-[4-[5-fluoro-6-(8λ3-ioda-2,9-diazabicyclo[4.3.0]nona-1(6),2,4,7-tetraen-7-yl)-2-pyridinyl]piperazin-2-yl]butan-2-ol
• PubChem CID: 162543981
• Molecular Formula: C19H21F3IN5O
• Molecular Weight: 519.31 g/mol
• Exact Mass: 519.07
• IUPAC Name: 3,3-difluoro-2-[4-[5-fluoro-6-(8λ3-ioda-2,9-diazabicyclo[4.3.0]nona-1(6),2,4,7-tetraen-7-yl)-2-pyridinyl]piperazin-2-yl]butan-2-ol
• SMILES: CC(F)(F)C(C)(O)C1CN(c2ccc(F)c(C3=INc4ncccc43)n2)CCN1
• InChI: InChI=1S/C19H21F3IN5O/c1-18(29,19(2,21)22)13-10-28(9-8-24-13)14-6-5-12(20)16(26-14)15-11-4-3-7-25-17(11)27-23-15/h3-7,13,24,29H,8-10H2,1-2H3,(H,25,27)
• InChIKey: IRJXBDOXHRRTAB-UHFFFAOYSA-N
• XLogP: 2.68
• TPSA: 73.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.31
LogP ≤ 5	2.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3,3-difluoro-2-[4-[5-fluoro-6-(8λ3-ioda-2,9-diazabicyclo[4.3.0]nona-1(6),2,4,7-tetraen-7-yl)-2-pyridinyl]piperazin-2-yl]butan-2-ol?

The IUPAC name of 3,3-difluoro-2-[4-[5-fluoro-6-(8λ3-ioda-2,9-diazabicyclo[4.3.0]nona-1(6),2,4,7-tetraen-7-yl)-2-pyridinyl]piperazin-2-yl]butan-2-ol (CID 162543981) is 3,3-difluoro-2-[4-[5-fluoro-6-(8λ3-ioda-2,9-diazabicyclo[4.3.0]nona-1(6),2,4,7-tetraen-7-yl)-2-pyridinyl]piperazin-2-yl]butan-2-ol.

What is the SMILES notation for 3,3-difluoro-2-[4-[5-fluoro-6-(8λ3-ioda-2,9-diazabicyclo[4.3.0]nona-1(6),2,4,7-tetraen-7-yl)-2-pyridinyl]piperazin-2-yl]butan-2-ol?

The canonical SMILES for 3,3-difluoro-2-[4-[5-fluoro-6-(8λ3-ioda-2,9-diazabicyclo[4.3.0]nona-1(6),2,4,7-tetraen-7-yl)-2-pyridinyl]piperazin-2-yl]butan-2-ol is CC(F)(F)C(C)(O)C1CN(c2ccc(F)c(C3=INc4ncccc43)n2)CCN1.

What is the InChIKey of 3,3-difluoro-2-[4-[5-fluoro-6-(8λ3-ioda-2,9-diazabicyclo[4.3.0]nona-1(6),2,4,7-tetraen-7-yl)-2-pyridinyl]piperazin-2-yl]butan-2-ol?

The InChIKey is IRJXBDOXHRRTAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F3IN5O/c1-18(29,19(2,21)22)13-10-28(9-8-24-13)14-6-5-12(20)16(26-14)15-11-4-3-7-25-17(11)27-23-15/h3-7,13,24,29H,8-10H2,1-2H3,(H,25,27).

What are the key properties of 3,3-difluoro-2-[4-[5-fluoro-6-(8λ3-ioda-2,9-diazabicyclo[4.3.0]nona-1(6),2,4,7-tetraen-7-yl)-2-pyridinyl]piperazin-2-yl]butan-2-ol?

3,3-difluoro-2-[4-[5-fluoro-6-(8λ3-ioda-2,9-diazabicyclo[4.3.0]nona-1(6),2,4,7-tetraen-7-yl)-2-pyridinyl]piperazin-2-yl]butan-2-ol has a molecular weight of 519.31 g/mol, XLogP of 2.68, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3,3-difluoro-2-[4-[5-fluoro-6-(8λ3-ioda-2,9-diazabicyclo[4.3.0]nona-1(6),2,4,7-tetraen-7-yl)-2-pyridinyl]piperazin-2-yl]butan-2-ol is sourced from PubChem (CID 162543981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).