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

C37H37F2N5O5 — CID 21198328

About 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

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 (PubChem CID 21198328) has the molecular formula C37H37F2N5O5 and a molecular weight of 669.73 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]-3-methylbutanoate.

Molecular Properties

• Compound Name: 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
• PubChem CID: 21198328
• Molecular Formula: C37H37F2N5O5
• Molecular Weight: 669.73 g/mol
• Exact Mass: 669.28
• IUPAC Name: 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
• SMILES: CCOC(=O)C(C(C)C)N(C)c1c(F)c(Oc2cccc(C3=NCCN3C)c2)nc(Oc2cc(C#N)ccc2OCc2ccccc2)c1F
• InChI: InChI=1S/C37H37F2N5O5/c1-6-46-37(45)32(23(2)3)44(5)33-30(38)35(48-27-14-10-13-26(20-27)34-41-17-18-43(34)4)42-36(31(33)39)49-29-19-25(21-40)15-16-28(29)47-22-24-11-8-7-9-12-24/h7-16,19-20,23,32H,6,17-18,22H2,1-5H3
• InChIKey: OVRFGHRTZTZXHA-UHFFFAOYSA-N
• XLogP: 7.11
• TPSA: 109.51 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	669.73
LogP ≤ 5	7.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

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]-3-methylbutanoate?

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]-3-methylbutanoate (CID 21198328) is 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.

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]-3-methylbutanoate?

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]-3-methylbutanoate is CCOC(=O)C(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]-3-methylbutanoate?

The InChIKey is OVRFGHRTZTZXHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H37F2N5O5/c1-6-46-37(45)32(23(2)3)44(5)33-30(38)35(48-27-14-10-13-26(20-27)34-41-17-18-43(34)4)42-36(31(33)39)49-29-19-25(21-40)15-16-28(29)47-22-24-11-8-7-9-12-24/h7-16,19-20,23,32H,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]-3-methylbutanoate?

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 has a molecular weight of 669.73 g/mol, XLogP of 7.11, 13 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]-3-methylbutanoate is sourced from PubChem (CID 21198328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).