3-[[6-(4-cyclohexylpiperazin-1-yl)-3,5-difluoro-4-methyl-2-pyridinyl]oxy]benzenecarboximidamide

C23H29F2N5O — CID 11743369

IUPAC3-[[6-(4-cyclohexylpiperazin-1-yl)-3,5-difluoro-4-methyl-2-pyridinyl]oxy]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(Oc2nc(N3CCN(C4CCCCC4)CC3)c(F)c(C)c2F)c1
InChIInChI=1S/C23H29F2N5O/c1-15-19(24)22(30-12-10-29(11-13-30)17-7-3-2-4-8-17)28-23(20(15)25)31-18-9-5-6-16(14-18)21(26)27/h5-6,9,14,17H,2-4,7-8,10-13H2,1H3,(H3,26,27)
InChIKeyYEYGQZHCFUOWLX-UHFFFAOYSA-N
MW429.52 g/mol
LogP4.20
Rot. Bonds5

About 3-[[6-(4-cyclohexylpiperazin-1-yl)-3,5-difluoro-4-methyl-2-pyridinyl]oxy]benzenecarboximidamide

3-[[6-(4-cyclohexylpiperazin-1-yl)-3,5-difluoro-4-methyl-2-pyridinyl]oxy]benzenecarboximidamide (PubChem CID 11743369) has the molecular formula C23H29F2N5O and a molecular weight of 429.52 g/mol. Its IUPAC name is 3-[[6-(4-cyclohexylpiperazin-1-yl)-3,5-difluoro-4-methyl-2-pyridinyl]oxy]benzenecarboximidamide.

Molecular Properties

Compound Name3-[[6-(4-cyclohexylpiperazin-1-yl)-3,5-difluoro-4-methyl-2-pyridinyl]oxy]benzenecarboximidamide
PubChem CID11743369
Molecular FormulaC23H29F2N5O
Molecular Weight429.52 g/mol
Exact Mass429.23
IUPAC Name3-[[6-(4-cyclohexylpiperazin-1-yl)-3,5-difluoro-4-methyl-2-pyridinyl]oxy]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(Oc2nc(N3CCN(C4CCCCC4)CC3)c(F)c(C)c2F)c1
InChIInChI=1S/C23H29F2N5O/c1-15-19(24)22(30-12-10-29(11-13-30)17-7-3-2-4-8-17)28-23(20(15)25)31-18-9-5-6-16(14-18)21(26)27/h5-6,9,14,17H,2-4,7-8,10-13H2,1H3,(H3,26,27)
InChIKeyYEYGQZHCFUOWLX-UHFFFAOYSA-N
XLogP4.20
TPSA78.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[6-(4-cyclohexylpiperazin-1-yl)-3,5-difluoro-4-methyl-2-pyridinyl]oxy]benzenecarboximidamide?
The IUPAC name of 3-[[6-(4-cyclohexylpiperazin-1-yl)-3,5-difluoro-4-methyl-2-pyridinyl]oxy]benzenecarboximidamide (CID 11743369) is 3-[[6-(4-cyclohexylpiperazin-1-yl)-3,5-difluoro-4-methyl-2-pyridinyl]oxy]benzenecarboximidamide.
What is the SMILES notation for 3-[[6-(4-cyclohexylpiperazin-1-yl)-3,5-difluoro-4-methyl-2-pyridinyl]oxy]benzenecarboximidamide?
The canonical SMILES for 3-[[6-(4-cyclohexylpiperazin-1-yl)-3,5-difluoro-4-methyl-2-pyridinyl]oxy]benzenecarboximidamide is [H]/N=C(\N)c1cccc(Oc2nc(N3CCN(C4CCCCC4)CC3)c(F)c(C)c2F)c1.
What is the InChIKey of 3-[[6-(4-cyclohexylpiperazin-1-yl)-3,5-difluoro-4-methyl-2-pyridinyl]oxy]benzenecarboximidamide?
The InChIKey is YEYGQZHCFUOWLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29F2N5O/c1-15-19(24)22(30-12-10-29(11-13-30)17-7-3-2-4-8-17)28-23(20(15)25)31-18-9-5-6-16(14-18)21(26)27/h5-6,9,14,17H,2-4,7-8,10-13H2,1H3,(H3,26,27).
What are the key properties of 3-[[6-(4-cyclohexylpiperazin-1-yl)-3,5-difluoro-4-methyl-2-pyridinyl]oxy]benzenecarboximidamide?
3-[[6-(4-cyclohexylpiperazin-1-yl)-3,5-difluoro-4-methyl-2-pyridinyl]oxy]benzenecarboximidamide has a molecular weight of 429.52 g/mol, XLogP of 4.20, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-(4-cyclohexylpiperazin-1-yl)-3,5-difluoro-4-methyl-2-pyridinyl]oxy]benzenecarboximidamide is sourced from PubChem (CID 11743369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).