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

C44H50F2N6O7 — CID 21198227

About 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

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 (PubChem CID 21198227) has the molecular formula C44H50F2N6O7 and a molecular weight of 812.92 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 21198227
• Molecular Formula: C44H50F2N6O7
• Molecular Weight: 812.92 g/mol
• Exact Mass: 812.37
• IUPAC Name: 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
• SMILES: CN1CCN=C1c1cccc(Oc2nc(Oc3cc(C#N)ccc3OCc3ccccc3)c(F)c(NC(CCCCNC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c2F)c1
• InChI: InChI=1S/C44H50F2N6O7/c1-43(2,3)58-41(53)32(18-11-12-21-49-42(54)59-44(4,5)6)50-37-35(45)39(56-31-17-13-16-30(25-31)38-48-22-23-52(38)7)51-40(36(37)46)57-34-24-29(26-47)19-20-33(34)55-27-28-14-9-8-10-15-28/h8-10,13-17,19-20,24-25,32H,11-12,18,21-23,27H2,1-7H3,(H,49,54)(H,50,51)
• InChIKey: IWMWROWGOYAQJD-UHFFFAOYSA-N
• XLogP: 8.90
• TPSA: 156.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	812.92
LogP ≤ 5	8.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CN1CCN=C1c1cccc(Oc2nc(Oc3cc(C#N)ccc3OCc3ccccc3)c(F)c(NC(CCCCNC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c2F)c1.

What is the InChIKey of 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?

The InChIKey is IWMWROWGOYAQJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H50F2N6O7/c1-43(2,3)58-41(53)32(18-11-12-21-49-42(54)59-44(4,5)6)50-37-35(45)39(56-31-17-13-16-30(25-31)38-48-22-23-52(38)7)51-40(36(37)46)57-34-24-29(26-47)19-20-33(34)55-27-28-14-9-8-10-15-28/h8-10,13-17,19-20,24-25,32H,11-12,18,21-23,27H2,1-7H3,(H,49,54)(H,50,51).

What are the key properties of 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?

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 has a molecular weight of 812.92 g/mol, XLogP of 8.90, 16 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 21198227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).