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

C33H32F2N6O4 — CID 10627692

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-phenylmethoxy(13C2,15N2)benzenecarboximidamide
SMILES[H]/[15N]=[13C](\[15NH2])c1ccc(OCc2ccccc2)c(Oc2nc(Oc3cccc(C4=[15N][13CH2]C[15N]4[13CH3])c3)c(F)c(N3CCOCC3)c2F)c1
InChIInChI=1S/C33H32F2N6O4/c1-40-13-12-38-31(40)23-8-5-9-24(18-23)44-32-27(34)29(41-14-16-42-17-15-41)28(35)33(39-32)45-26-19-22(30(36)37)10-11-25(26)43-20-21-6-3-2-4-7-21/h2-11,18-19H,12-17,20H2,1H3,(H3,36,37)/i1+1,12+1,30+1,36+1,37+1,38+1,40+1
InChIKeyQNXIGHZKLKBBHF-ZYEJZZBSSA-N
MW621.60 g/mol
LogP5.34
Rot. Bonds10

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-phenylmethoxy(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-phenylmethoxy(13C2,15N2)benzenecarboximidamide (PubChem CID 10627692) has the molecular formula C33H32F2N6O4 and a molecular weight of 621.60 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-phenylmethoxy(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-phenylmethoxy(13C2,15N2)benzenecarboximidamide
PubChem CID10627692
Molecular FormulaC33H32F2N6O4
Molecular Weight621.60 g/mol
Exact Mass621.24
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-phenylmethoxy(13C2,15N2)benzenecarboximidamide
SMILES[H]/[15N]=[13C](\[15NH2])c1ccc(OCc2ccccc2)c(Oc2nc(Oc3cccc(C4=[15N][13CH2]C[15N]4[13CH3])c3)c(F)c(N3CCOCC3)c2F)c1
InChIInChI=1S/C33H32F2N6O4/c1-40-13-12-38-31(40)23-8-5-9-24(18-23)44-32-27(34)29(41-14-16-42-17-15-41)28(35)33(39-32)45-26-19-22(30(36)37)10-11-25(26)43-20-21-6-3-2-4-7-21/h2-11,18-19H,12-17,20H2,1H3,(H3,36,37)/i1+1,12+1,30+1,36+1,37+1,38+1,40+1
InChIKeyQNXIGHZKLKBBHF-ZYEJZZBSSA-N
XLogP5.34
TPSA118.52 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.60
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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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-hydroxy(13C2,15N2)benzenecarboximidamide
CID 135531320
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]-methylamino]-3-methylpentanoic acid
CID 135845382
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
methyl 2-[[2-(5-cyano-2-phenylmethoxyphenoxy)-3,5-difluoro-6-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-4-pyridinyl]-methylamino]propanoate
CID 18782177
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
ethyl 2-[[2-(5-cyano-2-phenylmethoxyphenoxy)-3,5-difluoro-6-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-4-pyridinyl]-methylamino]-3-methylbutanoate
CID 21198328
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 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
tert-butyl 2-[[2-(5-cyano-2-phenylmethoxyphenoxy)-3,5-difluoro-6-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-4-pyridinyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 21198227

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-phenylmethoxy(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-phenylmethoxy(13C2,15N2)benzenecarboximidamide (CID 10627692) 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-phenylmethoxy(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-phenylmethoxy(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-phenylmethoxy(13C2,15N2)benzenecarboximidamide is [H]/[15N]=[13C](\[15NH2])c1ccc(OCc2ccccc2)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-phenylmethoxy(13C2,15N2)benzenecarboximidamide?
The InChIKey is QNXIGHZKLKBBHF-ZYEJZZBSSA-N. The full InChI is InChI=1S/C33H32F2N6O4/c1-40-13-12-38-31(40)23-8-5-9-24(18-23)44-32-27(34)29(41-14-16-42-17-15-41)28(35)33(39-32)45-26-19-22(30(36)37)10-11-25(26)43-20-21-6-3-2-4-7-21/h2-11,18-19H,12-17,20H2,1H3,(H3,36,37)/i1+1,12+1,30+1,36+1,37+1,38+1,40+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-phenylmethoxy(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-phenylmethoxy(13C2,15N2)benzenecarboximidamide has a molecular weight of 621.60 g/mol, XLogP of 5.34, 10 rotatable bonds, 2 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-phenylmethoxy(13C2,15N2)benzenecarboximidamide is sourced from PubChem (CID 10627692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).