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

C36H35F2N5O5 — CID 15434877

IUPACethyl 2-[[2-(5-cyano-2-phenylmethoxyphenoxy)-3,5-difluoro-6-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-4-pyridinyl]-methylamino]-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)N(C)c1c(F)c(Oc2cccc(C3=NCCN3C)c2)nc(Oc2cc(C#N)ccc2OCc2ccccc2)c1F
InChIInChI=1S/C36H35F2N5O5/c1-6-45-35(44)36(2,3)43(5)31-29(37)33(47-26-14-10-13-25(20-26)32-40-17-18-42(32)4)41-34(30(31)38)48-28-19-24(21-39)15-16-27(28)46-22-23-11-8-7-9-12-23/h7-16,19-20H,6,17-18,22H2,1-5H3
InChIKeyQGXYCBSRUBWVND-UHFFFAOYSA-N
MW655.70 g/mol
LogP6.86
Rot. Bonds12

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

ethyl 2-[[2-(5-cyano-2-phenylmethoxyphenoxy)-3,5-difluoro-6-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-4-pyridinyl]-methylamino]-2-methylpropanoate (PubChem CID 15434877) has the molecular formula C36H35F2N5O5 and a molecular weight of 655.70 g/mol. Its IUPAC name is ethyl 2-[[2-(5-cyano-2-phenylmethoxyphenoxy)-3,5-difluoro-6-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-4-pyridinyl]-methylamino]-2-methylpropanoate.

Molecular Properties

Compound Nameethyl 2-[[2-(5-cyano-2-phenylmethoxyphenoxy)-3,5-difluoro-6-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-4-pyridinyl]-methylamino]-2-methylpropanoate
PubChem CID15434877
Molecular FormulaC36H35F2N5O5
Molecular Weight655.70 g/mol
Exact Mass655.26
IUPAC Nameethyl 2-[[2-(5-cyano-2-phenylmethoxyphenoxy)-3,5-difluoro-6-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-4-pyridinyl]-methylamino]-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)N(C)c1c(F)c(Oc2cccc(C3=NCCN3C)c2)nc(Oc2cc(C#N)ccc2OCc2ccccc2)c1F
InChIInChI=1S/C36H35F2N5O5/c1-6-45-35(44)36(2,3)43(5)31-29(37)33(47-26-14-10-13-25(20-26)32-40-17-18-42(32)4)41-34(30(31)38)48-28-19-24(21-39)15-16-27(28)46-22-23-11-8-7-9-12-23/h7-16,19-20H,6,17-18,22H2,1-5H3
InChIKeyQGXYCBSRUBWVND-UHFFFAOYSA-N
XLogP6.86
TPSA109.51 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.70
LogP ≤ 56.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-(5-cyano-2-phenylmethoxyphenoxy)-3,5-difluoro-6-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-4-pyridinyl]-methylamino]-2-methylpropanoate?
The IUPAC name of ethyl 2-[[2-(5-cyano-2-phenylmethoxyphenoxy)-3,5-difluoro-6-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-4-pyridinyl]-methylamino]-2-methylpropanoate (CID 15434877) is ethyl 2-[[2-(5-cyano-2-phenylmethoxyphenoxy)-3,5-difluoro-6-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-4-pyridinyl]-methylamino]-2-methylpropanoate.
What is the SMILES notation for ethyl 2-[[2-(5-cyano-2-phenylmethoxyphenoxy)-3,5-difluoro-6-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-4-pyridinyl]-methylamino]-2-methylpropanoate?
The canonical SMILES for ethyl 2-[[2-(5-cyano-2-phenylmethoxyphenoxy)-3,5-difluoro-6-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-4-pyridinyl]-methylamino]-2-methylpropanoate is CCOC(=O)C(C)(C)N(C)c1c(F)c(Oc2cccc(C3=NCCN3C)c2)nc(Oc2cc(C#N)ccc2OCc2ccccc2)c1F.
What is the InChIKey of ethyl 2-[[2-(5-cyano-2-phenylmethoxyphenoxy)-3,5-difluoro-6-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-4-pyridinyl]-methylamino]-2-methylpropanoate?
The InChIKey is QGXYCBSRUBWVND-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H35F2N5O5/c1-6-45-35(44)36(2,3)43(5)31-29(37)33(47-26-14-10-13-25(20-26)32-40-17-18-42(32)4)41-34(30(31)38)48-28-19-24(21-39)15-16-27(28)46-22-23-11-8-7-9-12-23/h7-16,19-20H,6,17-18,22H2,1-5H3.
What are the key properties of ethyl 2-[[2-(5-cyano-2-phenylmethoxyphenoxy)-3,5-difluoro-6-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-4-pyridinyl]-methylamino]-2-methylpropanoate?
ethyl 2-[[2-(5-cyano-2-phenylmethoxyphenoxy)-3,5-difluoro-6-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-4-pyridinyl]-methylamino]-2-methylpropanoate has a molecular weight of 655.70 g/mol, XLogP of 6.86, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-(5-cyano-2-phenylmethoxyphenoxy)-3,5-difluoro-6-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-4-pyridinyl]-methylamino]-2-methylpropanoate is sourced from PubChem (CID 15434877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).