4-[4-amino-5-(3,8-diazabicyclo[3.2.1]octane-3-carboximidoyl)-3-fluoro-2-pyridinyl]-5-ethynyl-6-fluoronaphthalen-2-ol

C24H21F2N5O — CID 171083805

About 4-[4-amino-5-(3,8-diazabicyclo[3.2.1]octane-3-carboximidoyl)-3-fluoro-2-pyridinyl]-5-ethynyl-6-fluoronaphthalen-2-ol

4-[4-amino-5-(3,8-diazabicyclo[3.2.1]octane-3-carboximidoyl)-3-fluoro-2-pyridinyl]-5-ethynyl-6-fluoronaphthalen-2-ol (PubChem CID 171083805) has the molecular formula C24H21F2N5O and a molecular weight of 433.46 g/mol. Its IUPAC name is 4-[4-amino-5-(3,8-diazabicyclo[3.2.1]octane-3-carboximidoyl)-3-fluoro-2-pyridinyl]-5-ethynyl-6-fluoronaphthalen-2-ol.

Molecular Properties

• Compound Name: 4-[4-amino-5-(3,8-diazabicyclo[3.2.1]octane-3-carboximidoyl)-3-fluoro-2-pyridinyl]-5-ethynyl-6-fluoronaphthalen-2-ol
• PubChem CID: 171083805
• Molecular Formula: C24H21F2N5O
• Molecular Weight: 433.46 g/mol
• Exact Mass: 433.17
• IUPAC Name: 4-[4-amino-5-(3,8-diazabicyclo[3.2.1]octane-3-carboximidoyl)-3-fluoro-2-pyridinyl]-5-ethynyl-6-fluoronaphthalen-2-ol
• SMILES: [H]/N=C(/c1cnc(-c2cc(O)cc3ccc(F)c(C#C)c23)c(F)c1N)N1CC2CCC(C1)N2
• InChI: InChI=1S/C24H21F2N5O/c1-2-16-19(25)6-3-12-7-15(32)8-17(20(12)16)23-21(26)22(27)18(9-29-23)24(28)31-10-13-4-5-14(11-31)30-13/h1,3,6-9,13-14,28,30,32H,4-5,10-11H2,(H2,27,29)/b28-24-
• InChIKey: HHMLHFPFGUAROW-COOPMVRXSA-N
• XLogP: 3.21
• TPSA: 98.26 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	433.46
LogP ≤ 5	3.21
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-amino-5-(3,8-diazabicyclo[3.2.1]octane-3-carboximidoyl)-3-fluoro-2-pyridinyl]-5-ethynyl-6-fluoronaphthalen-2-ol?

The IUPAC name of 4-[4-amino-5-(3,8-diazabicyclo[3.2.1]octane-3-carboximidoyl)-3-fluoro-2-pyridinyl]-5-ethynyl-6-fluoronaphthalen-2-ol (CID 171083805) is 4-[4-amino-5-(3,8-diazabicyclo[3.2.1]octane-3-carboximidoyl)-3-fluoro-2-pyridinyl]-5-ethynyl-6-fluoronaphthalen-2-ol.

What is the SMILES notation for 4-[4-amino-5-(3,8-diazabicyclo[3.2.1]octane-3-carboximidoyl)-3-fluoro-2-pyridinyl]-5-ethynyl-6-fluoronaphthalen-2-ol?

The canonical SMILES for 4-[4-amino-5-(3,8-diazabicyclo[3.2.1]octane-3-carboximidoyl)-3-fluoro-2-pyridinyl]-5-ethynyl-6-fluoronaphthalen-2-ol is [H]/N=C(/c1cnc(-c2cc(O)cc3ccc(F)c(C#C)c23)c(F)c1N)N1CC2CCC(C1)N2.

What is the InChIKey of 4-[4-amino-5-(3,8-diazabicyclo[3.2.1]octane-3-carboximidoyl)-3-fluoro-2-pyridinyl]-5-ethynyl-6-fluoronaphthalen-2-ol?

The InChIKey is HHMLHFPFGUAROW-COOPMVRXSA-N. The full InChI is InChI=1S/C24H21F2N5O/c1-2-16-19(25)6-3-12-7-15(32)8-17(20(12)16)23-21(26)22(27)18(9-29-23)24(28)31-10-13-4-5-14(11-31)30-13/h1,3,6-9,13-14,28,30,32H,4-5,10-11H2,(H2,27,29)/b28-24-.

What are the key properties of 4-[4-amino-5-(3,8-diazabicyclo[3.2.1]octane-3-carboximidoyl)-3-fluoro-2-pyridinyl]-5-ethynyl-6-fluoronaphthalen-2-ol?

4-[4-amino-5-(3,8-diazabicyclo[3.2.1]octane-3-carboximidoyl)-3-fluoro-2-pyridinyl]-5-ethynyl-6-fluoronaphthalen-2-ol has a molecular weight of 433.46 g/mol, XLogP of 3.21, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-amino-5-(3,8-diazabicyclo[3.2.1]octane-3-carboximidoyl)-3-fluoro-2-pyridinyl]-5-ethynyl-6-fluoronaphthalen-2-ol is sourced from PubChem (CID 171083805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).