methyl 2-[[2-(5-cyano-2-phenylmethoxyphenoxy)-3,5-difluoro-6-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-4-pyridinyl]-methylamino]propanoate

C34H31F2N5O5 — CID 18782177

IUPACmethyl 2-[[2-(5-cyano-2-phenylmethoxyphenoxy)-3,5-difluoro-6-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-4-pyridinyl]-methylamino]propanoate
SMILESCOC(=O)C(C)N(C)c1c(F)c(Oc2cccc(C3=NCCN3C)c2)nc(Oc2cc(C#N)ccc2OCc2ccccc2)c1F
InChIInChI=1S/C34H31F2N5O5/c1-21(34(42)43-4)41(3)30-28(35)32(45-25-12-8-11-24(18-25)31-38-15-16-40(31)2)39-33(29(30)36)46-27-17-23(19-37)13-14-26(27)44-20-22-9-6-5-7-10-22/h5-14,17-18,21H,15-16,20H2,1-4H3
InChIKeyFASIIZQXINDSAJ-UHFFFAOYSA-N
MW627.65 g/mol
LogP6.08
Rot. Bonds11

About methyl 2-[[2-(5-cyano-2-phenylmethoxyphenoxy)-3,5-difluoro-6-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-4-pyridinyl]-methylamino]propanoate

methyl 2-[[2-(5-cyano-2-phenylmethoxyphenoxy)-3,5-difluoro-6-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-4-pyridinyl]-methylamino]propanoate (PubChem CID 18782177) has the molecular formula C34H31F2N5O5 and a molecular weight of 627.65 g/mol. Its IUPAC name is methyl 2-[[2-(5-cyano-2-phenylmethoxyphenoxy)-3,5-difluoro-6-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-4-pyridinyl]-methylamino]propanoate.

Molecular Properties

Compound Namemethyl 2-[[2-(5-cyano-2-phenylmethoxyphenoxy)-3,5-difluoro-6-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-4-pyridinyl]-methylamino]propanoate
PubChem CID18782177
Molecular FormulaC34H31F2N5O5
Molecular Weight627.65 g/mol
Exact Mass627.23
IUPAC Namemethyl 2-[[2-(5-cyano-2-phenylmethoxyphenoxy)-3,5-difluoro-6-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-4-pyridinyl]-methylamino]propanoate
SMILESCOC(=O)C(C)N(C)c1c(F)c(Oc2cccc(C3=NCCN3C)c2)nc(Oc2cc(C#N)ccc2OCc2ccccc2)c1F
InChIInChI=1S/C34H31F2N5O5/c1-21(34(42)43-4)41(3)30-28(35)32(45-25-12-8-11-24(18-25)31-38-15-16-40(31)2)39-33(29(30)36)46-27-17-23(19-37)13-14-26(27)44-20-22-9-6-5-7-10-22/h5-14,17-18,21H,15-16,20H2,1-4H3
InChIKeyFASIIZQXINDSAJ-UHFFFAOYSA-N
XLogP6.08
TPSA109.51 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.65
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze methyl 2-[[2-(5-cyano-2-phenylmethoxyphenoxy)-3,5-difluoro-6-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-4-pyridinyl]-methylamino]propanoate with MolForge

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Related Compounds

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-chloro-6-[[2-(5-cyano-2-phenylmethoxyphenoxy)-3,5-difluoro-6-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-4-pyridinyl]sulfanyl]-N,N-dimethylbenzamide
CID 150760646
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
[6-[[2-(5-cyano-2-phenylmethoxyphenoxy)-3,5-difluoro-6-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-4-pyridinyl]oxy]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl methyl carbonate
CID 23442197
ethyl 4-amino-2-[[2-(5-cyano-2-phenylmethoxyphenoxy)-3,5-difluoro-6-[3-(1-methylimidazol-2-yl)phenoxy]-4-pyridinyl]-methylamino]-4-oxobutanoate
CID 21198444
3-[6-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-2-(4-phenylmethoxyphenyl)pyrimidin-4-yl]oxy-4-phenylmethoxybenzonitrile
CID 22618161
3-[[8-methyl-6-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-7H-purin-2-yl]oxy]-4-phenylmethoxybenzonitrile
CID 142643075
3-[2-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-6-pyridin-2-ylpyrimidin-4-yl]oxy-4-phenylmethoxybenzonitrile
CID 22618117
ethyl 2-[[2-(5-cyano-2-phenylmethoxyphenoxy)-3,5,6-trifluoro-4-pyridinyl]-methylamino]-3-hydroxybutanoate
CID 21198422
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
2-[4-[2-(5-cyano-2-phenylmethoxyphenoxy)-6-[3-(dimethylcarbamoyl)phenoxy]-3,5-difluoro-4-pyridinyl]piperazin-1-yl]acetic acid
CID 23441780
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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(5-cyano-2-phenylmethoxyphenoxy)-3,5-difluoro-6-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-4-pyridinyl]-methylamino]propanoate?
The IUPAC name of 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) is methyl 2-[[2-(5-cyano-2-phenylmethoxyphenoxy)-3,5-difluoro-6-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-4-pyridinyl]-methylamino]propanoate.
What is the SMILES notation for methyl 2-[[2-(5-cyano-2-phenylmethoxyphenoxy)-3,5-difluoro-6-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-4-pyridinyl]-methylamino]propanoate?
The canonical SMILES for methyl 2-[[2-(5-cyano-2-phenylmethoxyphenoxy)-3,5-difluoro-6-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-4-pyridinyl]-methylamino]propanoate is COC(=O)C(C)N(C)c1c(F)c(Oc2cccc(C3=NCCN3C)c2)nc(Oc2cc(C#N)ccc2OCc2ccccc2)c1F.
What is the InChIKey of methyl 2-[[2-(5-cyano-2-phenylmethoxyphenoxy)-3,5-difluoro-6-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-4-pyridinyl]-methylamino]propanoate?
The InChIKey is FASIIZQXINDSAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31F2N5O5/c1-21(34(42)43-4)41(3)30-28(35)32(45-25-12-8-11-24(18-25)31-38-15-16-40(31)2)39-33(29(30)36)46-27-17-23(19-37)13-14-26(27)44-20-22-9-6-5-7-10-22/h5-14,17-18,21H,15-16,20H2,1-4H3.
What are the key properties of methyl 2-[[2-(5-cyano-2-phenylmethoxyphenoxy)-3,5-difluoro-6-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-4-pyridinyl]-methylamino]propanoate?
methyl 2-[[2-(5-cyano-2-phenylmethoxyphenoxy)-3,5-difluoro-6-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-4-pyridinyl]-methylamino]propanoate has a molecular weight of 627.65 g/mol, XLogP of 6.08, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(5-cyano-2-phenylmethoxyphenoxy)-3,5-difluoro-6-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-4-pyridinyl]-methylamino]propanoate is sourced from PubChem (CID 18782177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).