[4-[5-[2-[(6-amino-3-fluoro-2-pyridinyl)methoxy]ethyl]-2-methoxy-3-(1-methylpyrazol-3-yl)anilino]-6-chloro-5-methylpyridazin-3-yl]carbamic acid

C25H26ClFN8O4 — CID 175492112

About [4-[5-[2-[(6-amino-3-fluoro-2-pyridinyl)methoxy]ethyl]-2-methoxy-3-(1-methylpyrazol-3-yl)anilino]-6-chloro-5-methylpyridazin-3-yl]carbamic acid

[4-[5-[2-[(6-amino-3-fluoro-2-pyridinyl)methoxy]ethyl]-2-methoxy-3-(1-methylpyrazol-3-yl)anilino]-6-chloro-5-methylpyridazin-3-yl]carbamic acid (PubChem CID 175492112) has the molecular formula C25H26ClFN8O4 and a molecular weight of 556.99 g/mol. Its IUPAC name is [4-[5-[2-[(6-amino-3-fluoro-2-pyridinyl)methoxy]ethyl]-2-methoxy-3-(1-methylpyrazol-3-yl)anilino]-6-chloro-5-methylpyridazin-3-yl]carbamic acid.

Molecular Properties

• Compound Name: [4-[5-[2-[(6-amino-3-fluoro-2-pyridinyl)methoxy]ethyl]-2-methoxy-3-(1-methylpyrazol-3-yl)anilino]-6-chloro-5-methylpyridazin-3-yl]carbamic acid
• PubChem CID: 175492112
• Molecular Formula: C25H26ClFN8O4
• Molecular Weight: 556.99 g/mol
• Exact Mass: 556.17
• IUPAC Name: [4-[5-[2-[(6-amino-3-fluoro-2-pyridinyl)methoxy]ethyl]-2-methoxy-3-(1-methylpyrazol-3-yl)anilino]-6-chloro-5-methylpyridazin-3-yl]carbamic acid
• SMILES: COc1c(Nc2c(NC(=O)O)nnc(Cl)c2C)cc(CCOCc2nc(N)ccc2F)cc1-c1ccn(C)n1
• InChI: InChI=1S/C25H26ClFN8O4/c1-13-21(24(31-25(36)37)33-32-23(13)26)30-18-11-14(7-9-39-12-19-16(27)4-5-20(28)29-19)10-15(22(18)38-3)17-6-8-35(2)34-17/h4-6,8,10-11H,7,9,12H2,1-3H3,(H2,28,29)(H,30,32)(H,31,33)(H,36,37)
• InChIKey: VWCHQCGVESFRPS-UHFFFAOYSA-N
• XLogP: 4.56
• TPSA: 162.33 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.99
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[5-[2-[(6-amino-3-fluoro-2-pyridinyl)methoxy]ethyl]-2-methoxy-3-(1-methylpyrazol-3-yl)anilino]-6-chloro-5-methylpyridazin-3-yl]carbamic acid?

The IUPAC name of [4-[5-[2-[(6-amino-3-fluoro-2-pyridinyl)methoxy]ethyl]-2-methoxy-3-(1-methylpyrazol-3-yl)anilino]-6-chloro-5-methylpyridazin-3-yl]carbamic acid (CID 175492112) is [4-[5-[2-[(6-amino-3-fluoro-2-pyridinyl)methoxy]ethyl]-2-methoxy-3-(1-methylpyrazol-3-yl)anilino]-6-chloro-5-methylpyridazin-3-yl]carbamic acid.

What is the SMILES notation for [4-[5-[2-[(6-amino-3-fluoro-2-pyridinyl)methoxy]ethyl]-2-methoxy-3-(1-methylpyrazol-3-yl)anilino]-6-chloro-5-methylpyridazin-3-yl]carbamic acid?

The canonical SMILES for [4-[5-[2-[(6-amino-3-fluoro-2-pyridinyl)methoxy]ethyl]-2-methoxy-3-(1-methylpyrazol-3-yl)anilino]-6-chloro-5-methylpyridazin-3-yl]carbamic acid is COc1c(Nc2c(NC(=O)O)nnc(Cl)c2C)cc(CCOCc2nc(N)ccc2F)cc1-c1ccn(C)n1.

What is the InChIKey of [4-[5-[2-[(6-amino-3-fluoro-2-pyridinyl)methoxy]ethyl]-2-methoxy-3-(1-methylpyrazol-3-yl)anilino]-6-chloro-5-methylpyridazin-3-yl]carbamic acid?

The InChIKey is VWCHQCGVESFRPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClFN8O4/c1-13-21(24(31-25(36)37)33-32-23(13)26)30-18-11-14(7-9-39-12-19-16(27)4-5-20(28)29-19)10-15(22(18)38-3)17-6-8-35(2)34-17/h4-6,8,10-11H,7,9,12H2,1-3H3,(H2,28,29)(H,30,32)(H,31,33)(H,36,37).

What are the key properties of [4-[5-[2-[(6-amino-3-fluoro-2-pyridinyl)methoxy]ethyl]-2-methoxy-3-(1-methylpyrazol-3-yl)anilino]-6-chloro-5-methylpyridazin-3-yl]carbamic acid?

[4-[5-[2-[(6-amino-3-fluoro-2-pyridinyl)methoxy]ethyl]-2-methoxy-3-(1-methylpyrazol-3-yl)anilino]-6-chloro-5-methylpyridazin-3-yl]carbamic acid has a molecular weight of 556.99 g/mol, XLogP of 4.56, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[5-[2-[(6-amino-3-fluoro-2-pyridinyl)methoxy]ethyl]-2-methoxy-3-(1-methylpyrazol-3-yl)anilino]-6-chloro-5-methylpyridazin-3-yl]carbamic acid is sourced from PubChem (CID 175492112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).