3-[[3,5-difluoro-6-[3-(1-(113C)methyl-(413C,1,3-15N2)4,5-dihydroimidazol-2-yl)phenoxy]-4-morpholin-4-yl-2-pyridinyl]oxy]-4-hydroxy(13C2,15N2)benzenecarboximidamide

C26H26F2N6O4 — CID 135531320

IUPAC3-[[3,5-difluoro-6-[3-(1-(113C)methyl-(413C,1,3-15N2)4,5-dihydroimidazol-2-yl)phenoxy]-4-morpholin-4-yl-2-pyridinyl]oxy]-4-hydroxy(13C2,15N2)benzenecarboximidamide
SMILES[H]/[15N]=[13C](\[15NH2])c1ccc(O)c(Oc2nc(Oc3cccc(C4=[15N][13CH2]C[15N]4[13CH3])c3)c(F)c(N3CCOCC3)c2F)c1
InChIInChI=1S/C26H26F2N6O4/c1-33-8-7-31-24(33)16-3-2-4-17(13-16)37-25-20(27)22(34-9-11-36-12-10-34)21(28)26(32-25)38-19-14-15(23(29)30)5-6-18(19)35/h2-6,13-14,35H,7-12H2,1H3,(H3,29,30)/i1+1,7+1,23+1,29+1,30+1,31+1,33+1
InChIKeyCIUBXHZMBDPWAO-AUDBYMLCSA-N
MW531.48 g/mol
LogP3.46
Rot. Bonds7

About 3-[[3,5-difluoro-6-[3-(1-(113C)methyl-(413C,1,3-15N2)4,5-dihydroimidazol-2-yl)phenoxy]-4-morpholin-4-yl-2-pyridinyl]oxy]-4-hydroxy(13C2,15N2)benzenecarboximidamide

3-[[3,5-difluoro-6-[3-(1-(113C)methyl-(413C,1,3-15N2)4,5-dihydroimidazol-2-yl)phenoxy]-4-morpholin-4-yl-2-pyridinyl]oxy]-4-hydroxy(13C2,15N2)benzenecarboximidamide (PubChem CID 135531320) has the molecular formula C26H26F2N6O4 and a molecular weight of 531.48 g/mol. Its IUPAC name is 3-[[3,5-difluoro-6-[3-(1-(113C)methyl-(413C,1,3-15N2)4,5-dihydroimidazol-2-yl)phenoxy]-4-morpholin-4-yl-2-pyridinyl]oxy]-4-hydroxy(13C2,15N2)benzenecarboximidamide.

Molecular Properties

Compound Name3-[[3,5-difluoro-6-[3-(1-(113C)methyl-(413C,1,3-15N2)4,5-dihydroimidazol-2-yl)phenoxy]-4-morpholin-4-yl-2-pyridinyl]oxy]-4-hydroxy(13C2,15N2)benzenecarboximidamide
PubChem CID135531320
Molecular FormulaC26H26F2N6O4
Molecular Weight531.48 g/mol
Exact Mass531.20
IUPAC Name3-[[3,5-difluoro-6-[3-(1-(113C)methyl-(413C,1,3-15N2)4,5-dihydroimidazol-2-yl)phenoxy]-4-morpholin-4-yl-2-pyridinyl]oxy]-4-hydroxy(13C2,15N2)benzenecarboximidamide
SMILES[H]/[15N]=[13C](\[15NH2])c1ccc(O)c(Oc2nc(Oc3cccc(C4=[15N][13CH2]C[15N]4[13CH3])c3)c(F)c(N3CCOCC3)c2F)c1
InChIInChI=1S/C26H26F2N6O4/c1-33-8-7-31-24(33)16-3-2-4-17(13-16)37-25-20(27)22(34-9-11-36-12-10-34)21(28)26(32-25)38-19-14-15(23(29)30)5-6-18(19)35/h2-6,13-14,35H,7-12H2,1H3,(H3,29,30)/i1+1,7+1,23+1,29+1,30+1,31+1,33+1
InChIKeyCIUBXHZMBDPWAO-AUDBYMLCSA-N
XLogP3.46
TPSA129.52 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.48
LogP ≤ 53.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 3-[[3,5-difluoro-6-[3-(1-(113C)methyl-(413C,1,3-15N2)4,5-dihydroimidazol-2-yl)phenoxy]-4-morpholin-4-yl-2-pyridinyl]oxy]-4-hydroxy(13C2,15N2)benzenecarboximidamide with MolForge

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

Launch Full Analysis

Related Compounds

3-[[3,5-difluoro-6-[3-(1-(113C)methyl-(413C,1,3-15N2)4,5-dihydroimidazol-2-yl)phenoxy]-4-morpholin-4-yl-2-pyridinyl]oxy]-4-phenylmethoxy(13C2,15N2)benzenecarboximidamide
CID 10627692
ethyl 2-[4-[2-(5-carbamimidoyl-2-hydroxyphenoxy)-3,5-difluoro-6-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-4-pyridinyl]piperazin-1-yl]acetate
CID 135819648
2-[[2-(5-carbamimidoyl-2-hydroxyphenoxy)-3,5-difluoro-6-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-4-pyridinyl]oxy]-2-methylpropanoic acid
CID 135845314
methyl 1-[2-(5-carbamimidoyl-2-hydroxyphenoxy)-3,5-difluoro-6-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-4-pyridinyl]pyrrolidine-2-carboxylate
CID 135702847
ethyl 2-[[2-(5-carbamimidoyl-2-hydroxyphenoxy)-3,5-difluoro-6-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-4-pyridinyl]-ethylamino]-2-methylpropanoate
CID 135845378
2-[[2-(5-carbamimidoyl-2-hydroxyphenoxy)-3,5-difluoro-6-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-4-pyridinyl]-methylamino]-3-methylpentanoic acid
CID 135845382
ethyl 5-amino-2-[[2-(5-carbamimidoyl-2-hydroxyphenoxy)-3,5-difluoro-6-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-4-pyridinyl]-methylamino]-5-oxopentanoate
CID 135845324
2-[[2-(5-carbamimidoyl-2-hydroxyphenoxy)-3,5-difluoro-6-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-4-pyridinyl]-methylamino]-5-(diaminomethylideneamino)pentanoic acid
CID 135845384
2-[[2-(5-carbamimidoyl-2-hydroxyphenoxy)-3,5-difluoro-6-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-4-pyridinyl]-propylamino]-4-methylpentanoic acid
CID 135845364
ethyl 3-[4-[[2-(5-carbamimidoyl-2-hydroxyphenoxy)-3,5-difluoro-6-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-4-pyridinyl]oxy]phenyl]prop-2-enoate
CID 135992464
[amino-[3-[[4-(2-chlorophenoxy)-3,5-difluoro-6-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-2-pyridinyl]oxy]-4-hydroxyphenyl]methylidene]azanium
CID 136835666
3-[6-(3-chlorophenyl)-2-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]pyrimidin-4-yl]oxy-4-hydroxybenzenecarboximidamide
CID 135671142

Frequently Asked Questions

What is the IUPAC name of 3-[[3,5-difluoro-6-[3-(1-(113C)methyl-(413C,1,3-15N2)4,5-dihydroimidazol-2-yl)phenoxy]-4-morpholin-4-yl-2-pyridinyl]oxy]-4-hydroxy(13C2,15N2)benzenecarboximidamide?
The IUPAC name of 3-[[3,5-difluoro-6-[3-(1-(113C)methyl-(413C,1,3-15N2)4,5-dihydroimidazol-2-yl)phenoxy]-4-morpholin-4-yl-2-pyridinyl]oxy]-4-hydroxy(13C2,15N2)benzenecarboximidamide (CID 135531320) is 3-[[3,5-difluoro-6-[3-(1-(113C)methyl-(413C,1,3-15N2)4,5-dihydroimidazol-2-yl)phenoxy]-4-morpholin-4-yl-2-pyridinyl]oxy]-4-hydroxy(13C2,15N2)benzenecarboximidamide.
What is the SMILES notation for 3-[[3,5-difluoro-6-[3-(1-(113C)methyl-(413C,1,3-15N2)4,5-dihydroimidazol-2-yl)phenoxy]-4-morpholin-4-yl-2-pyridinyl]oxy]-4-hydroxy(13C2,15N2)benzenecarboximidamide?
The canonical SMILES for 3-[[3,5-difluoro-6-[3-(1-(113C)methyl-(413C,1,3-15N2)4,5-dihydroimidazol-2-yl)phenoxy]-4-morpholin-4-yl-2-pyridinyl]oxy]-4-hydroxy(13C2,15N2)benzenecarboximidamide is [H]/[15N]=[13C](\[15NH2])c1ccc(O)c(Oc2nc(Oc3cccc(C4=[15N][13CH2]C[15N]4[13CH3])c3)c(F)c(N3CCOCC3)c2F)c1.
What is the InChIKey of 3-[[3,5-difluoro-6-[3-(1-(113C)methyl-(413C,1,3-15N2)4,5-dihydroimidazol-2-yl)phenoxy]-4-morpholin-4-yl-2-pyridinyl]oxy]-4-hydroxy(13C2,15N2)benzenecarboximidamide?
The InChIKey is CIUBXHZMBDPWAO-AUDBYMLCSA-N. The full InChI is InChI=1S/C26H26F2N6O4/c1-33-8-7-31-24(33)16-3-2-4-17(13-16)37-25-20(27)22(34-9-11-36-12-10-34)21(28)26(32-25)38-19-14-15(23(29)30)5-6-18(19)35/h2-6,13-14,35H,7-12H2,1H3,(H3,29,30)/i1+1,7+1,23+1,29+1,30+1,31+1,33+1.
What are the key properties of 3-[[3,5-difluoro-6-[3-(1-(113C)methyl-(413C,1,3-15N2)4,5-dihydroimidazol-2-yl)phenoxy]-4-morpholin-4-yl-2-pyridinyl]oxy]-4-hydroxy(13C2,15N2)benzenecarboximidamide?
3-[[3,5-difluoro-6-[3-(1-(113C)methyl-(413C,1,3-15N2)4,5-dihydroimidazol-2-yl)phenoxy]-4-morpholin-4-yl-2-pyridinyl]oxy]-4-hydroxy(13C2,15N2)benzenecarboximidamide has a molecular weight of 531.48 g/mol, XLogP of 3.46, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3,5-difluoro-6-[3-(1-(113C)methyl-(413C,1,3-15N2)4,5-dihydroimidazol-2-yl)phenoxy]-4-morpholin-4-yl-2-pyridinyl]oxy]-4-hydroxy(13C2,15N2)benzenecarboximidamide is sourced from PubChem (CID 135531320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).