Tert-butyl N-[(2S)-4-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-1-(1-methylimidazol-4-yl)-3-oxobutan-2-yl]carbamate;6-[4-(4-fluorophenoxy)phenyl]pyridin-2-amine;(2S)-3-(1-methylimidazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

C₅₉H₆₃F₂N₉O₉ — CID 158035716

About Tert-butyl N-[(2S)-4-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-1-(1-methylimidazol-4-yl)-3-oxobutan-2-yl]carbamate;6-[4-(4-fluorophenoxy)phenyl]pyridin-2-amine;(2S)-3-(1-methylimidazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

Tert-butyl N-[(2S)-4-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-1-(1-methylimidazol-4-yl)-3-oxobutan-2-yl]carbamate;6-[4-(4-fluorophenoxy)phenyl]pyridin-2-amine;(2S)-3-(1-methylimidazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (PubChem CID 158035716) has the molecular formula C₅₉H₆₃F₂N₉O₉ and a molecular weight of 1080.20 g/mol. Its IUPAC name is tert-butyl N-[(2S)-4-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-1-(1-methylimidazol-4-yl)-3-oxobutan-2-yl]carbamate;6-[4-(4-fluorophenoxy)phenyl]pyridin-2-amine;(2S)-3-(1-methylimidazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

Molecular Properties

• Compound Name: Tert-butyl N-[(2S)-4-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-1-(1-methylimidazol-4-yl)-3-oxobutan-2-yl]carbamate;6-[4-(4-fluorophenoxy)phenyl]pyridin-2-amine;(2S)-3-(1-methylimidazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
• PubChem CID: 158035716
• Molecular Formula: C₅₉H₆₃F₂N₉O₉
• Molecular Weight: 1080.20 g/mol
• Exact Mass: 1079.47
• IUPAC Name: tert-butyl N-[(2S)-4-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-1-(1-methylimidazol-4-yl)-3-oxobutan-2-yl]carbamate;6-[4-(4-fluorophenoxy)phenyl]pyridin-2-amine;(2S)-3-(1-methylimidazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
• SMILES: Cn1cnc(C[C@H](NC(=O)OC(C)(C)C)C(=O)Cc2cccc(-c3ccc(Oc4ccc(F)cc4)cc3)n2)c1.Cn1cnc(C[C@H](NC(=O)OC(C)(C)C)C(=O)O)c1.Nc1cccc(-c2ccc(Oc3ccc(F)cc3)cc2)n1
• InChI: InChI=1S/C30H31FN4O4.C17H13FN2O.C12H19N3O4/c1-30(2,3)39-29(37)34-27(16-23-18-35(4)19-32-23)28(36)17-22-6-5-7-26(33-22)20-8-12-24(13-9-20)38-25-14-10-21(31)11-15-25;18-13-6-10-15(11-7-13)21-14-8-4-12(5-9-14)16-2-1-3-17(19)20-16;1-12(2,3)19-11(18)14-9(10(16)17)5-8-6-15(4)7-13-8/h5-15,18-19,27H,16-17H2,1-4H3,(H,34,37);1-11H,(H2,19,20);6-7,9H,5H2,1-4H3,(H,14,18)(H,16,17)/t27-;;9-/m0.0/s1
• InChIKey: FHSKFCFRJRNDTG-MUMJFQCQSA-N
• XLogP: 10.86
• TPSA: 236.93 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 16
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1080.20
LogP ≤ 5	10.86
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of Tert-butyl N-[(2S)-4-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-1-(1-methylimidazol-4-yl)-3-oxobutan-2-yl]carbamate;6-[4-(4-fluorophenoxy)phenyl]pyridin-2-amine;(2S)-3-(1-methylimidazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?

The IUPAC name of Tert-butyl N-[(2S)-4-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-1-(1-methylimidazol-4-yl)-3-oxobutan-2-yl]carbamate;6-[4-(4-fluorophenoxy)phenyl]pyridin-2-amine;(2S)-3-(1-methylimidazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (CID 158035716) is tert-butyl N-[(2S)-4-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-1-(1-methylimidazol-4-yl)-3-oxobutan-2-yl]carbamate;6-[4-(4-fluorophenoxy)phenyl]pyridin-2-amine;(2S)-3-(1-methylimidazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

What is the SMILES notation for Tert-butyl N-[(2S)-4-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-1-(1-methylimidazol-4-yl)-3-oxobutan-2-yl]carbamate;6-[4-(4-fluorophenoxy)phenyl]pyridin-2-amine;(2S)-3-(1-methylimidazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?

The canonical SMILES for Tert-butyl N-[(2S)-4-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-1-(1-methylimidazol-4-yl)-3-oxobutan-2-yl]carbamate;6-[4-(4-fluorophenoxy)phenyl]pyridin-2-amine;(2S)-3-(1-methylimidazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is Cn1cnc(C[C@H](NC(=O)OC(C)(C)C)C(=O)Cc2cccc(-c3ccc(Oc4ccc(F)cc4)cc3)n2)c1.Cn1cnc(C[C@H](NC(=O)OC(C)(C)C)C(=O)O)c1.Nc1cccc(-c2ccc(Oc3ccc(F)cc3)cc2)n1.

What is the InChIKey of Tert-butyl N-[(2S)-4-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-1-(1-methylimidazol-4-yl)-3-oxobutan-2-yl]carbamate;6-[4-(4-fluorophenoxy)phenyl]pyridin-2-amine;(2S)-3-(1-methylimidazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?

The InChIKey is FHSKFCFRJRNDTG-MUMJFQCQSA-N. The full InChI is InChI=1S/C30H31FN4O4.C17H13FN2O.C12H19N3O4/c1-30(2,3)39-29(37)34-27(16-23-18-35(4)19-32-23)28(36)17-22-6-5-7-26(33-22)20-8-12-24(13-9-20)38-25-14-10-21(31)11-15-25;18-13-6-10-15(11-7-13)21-14-8-4-12(5-9-14)16-2-1-3-17(19)20-16;1-12(2,3)19-11(18)14-9(10(16)17)5-8-6-15(4)7-13-8/h5-15,18-19,27H,16-17H2,1-4H3,(H,34,37);1-11H,(H2,19,20);6-7,9H,5H2,1-4H3,(H,14,18)(H,16,17)/t27-;;9-/m0.0/s1.

What are the key properties of Tert-butyl N-[(2S)-4-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-1-(1-methylimidazol-4-yl)-3-oxobutan-2-yl]carbamate;6-[4-(4-fluorophenoxy)phenyl]pyridin-2-amine;(2S)-3-(1-methylimidazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?

Tert-butyl N-[(2S)-4-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-1-(1-methylimidazol-4-yl)-3-oxobutan-2-yl]carbamate;6-[4-(4-fluorophenoxy)phenyl]pyridin-2-amine;(2S)-3-(1-methylimidazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid has a molecular weight of 1080.20 g/mol, XLogP of 10.86, 16 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for Tert-butyl N-[(2S)-4-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-1-(1-methylimidazol-4-yl)-3-oxobutan-2-yl]carbamate;6-[4-(4-fluorophenoxy)phenyl]pyridin-2-amine;(2S)-3-(1-methylimidazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is sourced from PubChem (CID 158035716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158035716 — identifiers, structure, computed properties (public domain)

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