1-(6-amino-2-fluoro-3-pyridinyl)-2-[4-[[3-[(5-methyl-2-pyridinyl)oxy]phenyl]methylidene]cyclohexyl]ethanone

C26H26FN3O2 — CID 158653331

IUPAC1-(6-amino-2-fluoro-3-pyridinyl)-2-[4-[[3-[(5-methyl-2-pyridinyl)oxy]phenyl]methylidene]cyclohexyl]ethanone
SMILESCc1ccc(Oc2cccc(C=C3CCC(CC(=O)c4ccc(N)nc4F)CC3)c2)nc1
InChIInChI=1S/C26H26FN3O2/c1-17-5-12-25(29-16-17)32-21-4-2-3-20(14-21)13-18-6-8-19(9-7-18)15-23(31)22-10-11-24(28)30-26(22)27/h2-5,10-14,16,19H,6-9,15H2,1H3,(H2,28,30)/b18-13-
InChIKeyKOQZBHIVYWYZBI-AQTBWJFISA-N
MW431.51 g/mol
LogP6.15
Rot. Bonds6

About 1-(6-amino-2-fluoro-3-pyridinyl)-2-[4-[[3-[(5-methyl-2-pyridinyl)oxy]phenyl]methylidene]cyclohexyl]ethanone

1-(6-amino-2-fluoro-3-pyridinyl)-2-[4-[[3-[(5-methyl-2-pyridinyl)oxy]phenyl]methylidene]cyclohexyl]ethanone (PubChem CID 158653331) has the molecular formula C26H26FN3O2 and a molecular weight of 431.51 g/mol. Its IUPAC name is 1-(6-amino-2-fluoro-3-pyridinyl)-2-[4-[[3-[(5-methyl-2-pyridinyl)oxy]phenyl]methylidene]cyclohexyl]ethanone.

Molecular Properties

Compound Name1-(6-amino-2-fluoro-3-pyridinyl)-2-[4-[[3-[(5-methyl-2-pyridinyl)oxy]phenyl]methylidene]cyclohexyl]ethanone
PubChem CID158653331
Molecular FormulaC26H26FN3O2
Molecular Weight431.51 g/mol
Exact Mass431.20
IUPAC Name1-(6-amino-2-fluoro-3-pyridinyl)-2-[4-[[3-[(5-methyl-2-pyridinyl)oxy]phenyl]methylidene]cyclohexyl]ethanone
SMILESCc1ccc(Oc2cccc(C=C3CCC(CC(=O)c4ccc(N)nc4F)CC3)c2)nc1
InChIInChI=1S/C26H26FN3O2/c1-17-5-12-25(29-16-17)32-21-4-2-3-20(14-21)13-18-6-8-19(9-7-18)15-23(31)22-10-11-24(28)30-26(22)27/h2-5,10-14,16,19H,6-9,15H2,1H3,(H2,28,30)/b18-13-
InChIKeyKOQZBHIVYWYZBI-AQTBWJFISA-N
XLogP6.15
TPSA78.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.51
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 1-(6-amino-2-fluoro-3-pyridinyl)-2-[4-[[3-[(5-methyl-2-pyridinyl)oxy]phenyl]methylidene]cyclohexyl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(6-amino-2-fluoro-3-pyridinyl)-2-[4-[[3-[(5-methyl-2-pyridinyl)oxy]phenyl]methylidene]cyclohexyl]ethanone?
The IUPAC name of 1-(6-amino-2-fluoro-3-pyridinyl)-2-[4-[[3-[(5-methyl-2-pyridinyl)oxy]phenyl]methylidene]cyclohexyl]ethanone (CID 158653331) is 1-(6-amino-2-fluoro-3-pyridinyl)-2-[4-[[3-[(5-methyl-2-pyridinyl)oxy]phenyl]methylidene]cyclohexyl]ethanone.
What is the SMILES notation for 1-(6-amino-2-fluoro-3-pyridinyl)-2-[4-[[3-[(5-methyl-2-pyridinyl)oxy]phenyl]methylidene]cyclohexyl]ethanone?
The canonical SMILES for 1-(6-amino-2-fluoro-3-pyridinyl)-2-[4-[[3-[(5-methyl-2-pyridinyl)oxy]phenyl]methylidene]cyclohexyl]ethanone is Cc1ccc(Oc2cccc(C=C3CCC(CC(=O)c4ccc(N)nc4F)CC3)c2)nc1.
What is the InChIKey of 1-(6-amino-2-fluoro-3-pyridinyl)-2-[4-[[3-[(5-methyl-2-pyridinyl)oxy]phenyl]methylidene]cyclohexyl]ethanone?
The InChIKey is KOQZBHIVYWYZBI-AQTBWJFISA-N. The full InChI is InChI=1S/C26H26FN3O2/c1-17-5-12-25(29-16-17)32-21-4-2-3-20(14-21)13-18-6-8-19(9-7-18)15-23(31)22-10-11-24(28)30-26(22)27/h2-5,10-14,16,19H,6-9,15H2,1H3,(H2,28,30)/b18-13-.
What are the key properties of 1-(6-amino-2-fluoro-3-pyridinyl)-2-[4-[[3-[(5-methyl-2-pyridinyl)oxy]phenyl]methylidene]cyclohexyl]ethanone?
1-(6-amino-2-fluoro-3-pyridinyl)-2-[4-[[3-[(5-methyl-2-pyridinyl)oxy]phenyl]methylidene]cyclohexyl]ethanone has a molecular weight of 431.51 g/mol, XLogP of 6.15, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-amino-2-fluoro-3-pyridinyl)-2-[4-[[3-[(5-methyl-2-pyridinyl)oxy]phenyl]methylidene]cyclohexyl]ethanone is sourced from PubChem (CID 158653331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).