(2S)-2-acetamido-N-[4-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-3-(1-methylimidazol-4-yl)propanamide;(2S)-2-amino-N-[4-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-3-(1-methylimidazol-4-yl)propanamide;tert-butyl N-[(2S)-1-[[4-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]amino]-3-(1-methylimidazol-4-yl)-1-oxopropan-2-yl]carbamate;4-chloropyridin-2-amine;4-[4-(4-fluorophenoxy)phenyl]pyridin-2-amine;2-[4-(4-fluorophenoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;(2S)-3-(1-methylimidazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

C131H133BClF5N22O17 — CID 157056542

About (2S)-2-acetamido-N-[4-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-3-(1-methylimidazol-4-yl)propanamide;(2S)-2-amino-N-[4-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-3-(1-methylimidazol-4-yl)propanamide;tert-butyl N-[(2S)-1-[[4-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]amino]-3-(1-methylimidazol-4-yl)-1-oxopropan-2-yl]carbamate;4-chloropyridin-2-amine;4-[4-(4-fluorophenoxy)phenyl]pyridin-2-amine;2-[4-(4-fluorophenoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;(2S)-3-(1-methylimidazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

(2S)-2-acetamido-N-[4-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-3-(1-methylimidazol-4-yl)propanamide;(2S)-2-amino-N-[4-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-3-(1-methylimidazol-4-yl)propanamide;tert-butyl N-[(2S)-1-[[4-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]amino]-3-(1-methylimidazol-4-yl)-1-oxopropan-2-yl]carbamate;4-chloropyridin-2-amine;4-[4-(4-fluorophenoxy)phenyl]pyridin-2-amine;2-[4-(4-fluorophenoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;(2S)-3-(1-methylimidazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (PubChem CID 157056542) has the molecular formula C131H133BClF5N22O17 and a molecular weight of 2428.90 g/mol. Its IUPAC name is (2S)-2-acetamido-N-[4-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-3-(1-methylimidazol-4-yl)propanamide;(2S)-2-amino-N-[4-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-3-(1-methylimidazol-4-yl)propanamide;tert-butyl N-[(2S)-1-[[4-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]amino]-3-(1-methylimidazol-4-yl)-1-oxopropan-2-yl]carbamate;4-chloropyridin-2-amine;4-[4-(4-fluorophenoxy)phenyl]pyridin-2-amine;2-[4-(4-fluorophenoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;(2S)-3-(1-methylimidazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-acetamido-N-[4-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-3-(1-methylimidazol-4-yl)propanamide;(2S)-2-amino-N-[4-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-3-(1-methylimidazol-4-yl)propanamide;tert-butyl N-[(2S)-1-[[4-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]amino]-3-(1-methylimidazol-4-yl)-1-oxopropan-2-yl]carbamate;4-chloropyridin-2-amine;4-[4-(4-fluorophenoxy)phenyl]pyridin-2-amine;2-[4-(4-fluorophenoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;(2S)-3-(1-methylimidazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
• PubChem CID: 157056542
• Molecular Formula: C131H133BClF5N22O17
• Molecular Weight: 2428.90 g/mol
• Exact Mass: 2426.99
• IUPAC Name: (2S)-2-acetamido-N-[4-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-3-(1-methylimidazol-4-yl)propanamide;(2S)-2-amino-N-[4-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-3-(1-methylimidazol-4-yl)propanamide;tert-butyl N-[(2S)-1-[[4-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]amino]-3-(1-methylimidazol-4-yl)-1-oxopropan-2-yl]carbamate;4-chloropyridin-2-amine;4-[4-(4-fluorophenoxy)phenyl]pyridin-2-amine;2-[4-(4-fluorophenoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;(2S)-3-(1-methylimidazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
• SMILES: CC(=O)N[C@@H](Cc1cn(C)cn1)C(=O)Nc1cc(-c2ccc(Oc3ccc(F)cc3)cc2)ccn1.CC1(C)OB(c2ccc(Oc3ccc(F)cc3)cc2)OC1(C)C.Cn1cnc(C[C@H](N)C(=O)Nc2cc(-c3ccc(Oc4ccc(F)cc4)cc3)ccn2)c1.Cn1cnc(C[C@H](NC(=O)OC(C)(C)C)C(=O)Nc2cc(-c3ccc(Oc4ccc(F)cc4)cc3)ccn2)c1.Cn1cnc(C[C@H](NC(=O)OC(C)(C)C)C(=O)O)c1.Nc1cc(-c2ccc(Oc3ccc(F)cc3)cc2)ccn1.Nc1cc(Cl)ccn1
• InChI: InChI=1S/C29H30FN5O4.C26H24FN5O3.C24H22FN5O2.C18H20BFO3.C17H13FN2O.C12H19N3O4.C5H5ClN2/c1-29(2,3)39-28(37)33-25(16-22-17-35(4)18-32-22)27(36)34-26-15-20(13-14-31-26)19-5-9-23(10-6-19)38-24-11-7-21(30)8-12-24;1-17(33)30-24(14-21-15-32(2)16-29-21)26(34)31-25-13-19(11-12-28-25)18-3-7-22(8-4-18)35-23-9-5-20(27)6-10-23;1-30-14-19(28-15-30)13-22(26)24(31)29-23-12-17(10-11-27-23)16-2-6-20(7-3-16)32-21-8-4-18(25)5-9-21;1-17(2)18(3,4)23-19(22-17)13-5-9-15(10-6-13)21-16-11-7-14(20)8-12-16;18-14-3-7-16(8-4-14)21-15-5-1-12(2-6-15)13-9-10-20-17(19)11-13;1-12(2,3)19-11(18)14-9(10(16)17)5-8-6-15(4)7-13-8;6-4-1-2-8-5(7)3-4/h5-15,17-18,25H,16H2,1-4H3,(H,33,37)(H,31,34,36);3-13,15-16,24H,14H2,1-2H3,(H,30,33)(H,28,31,34);2-12,14-15,22H,13,26H2,1H3,(H,27,29,31);5-12H,1-4H3;1-11H,(H2,19,20);6-7,9H,5H2,1-4H3,(H,14,18)(H,16,17);1-3H,(H2,7,8)/t25-;24-;22-;;;9-;/m000..0./s1
• InChIKey: AAVAQIGCHLYBHV-OTXFFWBPSA-N
• XLogP: 23.95
• TPSA: 508.76 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 32
• Rotatable Bonds: 33
• Heavy Atoms: 177
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2428.90
LogP ≤ 5	23.95
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-acetamido-N-[4-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-3-(1-methylimidazol-4-yl)propanamide;(2S)-2-amino-N-[4-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-3-(1-methylimidazol-4-yl)propanamide;tert-butyl N-[(2S)-1-[[4-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]amino]-3-(1-methylimidazol-4-yl)-1-oxopropan-2-yl]carbamate;4-chloropyridin-2-amine;4-[4-(4-fluorophenoxy)phenyl]pyridin-2-amine;2-[4-(4-fluorophenoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;(2S)-3-(1-methylimidazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?

The IUPAC name of (2S)-2-acetamido-N-[4-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-3-(1-methylimidazol-4-yl)propanamide;(2S)-2-amino-N-[4-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-3-(1-methylimidazol-4-yl)propanamide;tert-butyl N-[(2S)-1-[[4-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]amino]-3-(1-methylimidazol-4-yl)-1-oxopropan-2-yl]carbamate;4-chloropyridin-2-amine;4-[4-(4-fluorophenoxy)phenyl]pyridin-2-amine;2-[4-(4-fluorophenoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;(2S)-3-(1-methylimidazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (CID 157056542) is (2S)-2-acetamido-N-[4-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-3-(1-methylimidazol-4-yl)propanamide;(2S)-2-amino-N-[4-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-3-(1-methylimidazol-4-yl)propanamide;tert-butyl N-[(2S)-1-[[4-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]amino]-3-(1-methylimidazol-4-yl)-1-oxopropan-2-yl]carbamate;4-chloropyridin-2-amine;4-[4-(4-fluorophenoxy)phenyl]pyridin-2-amine;2-[4-(4-fluorophenoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;(2S)-3-(1-methylimidazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

What is the SMILES notation for (2S)-2-acetamido-N-[4-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-3-(1-methylimidazol-4-yl)propanamide;(2S)-2-amino-N-[4-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-3-(1-methylimidazol-4-yl)propanamide;tert-butyl N-[(2S)-1-[[4-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]amino]-3-(1-methylimidazol-4-yl)-1-oxopropan-2-yl]carbamate;4-chloropyridin-2-amine;4-[4-(4-fluorophenoxy)phenyl]pyridin-2-amine;2-[4-(4-fluorophenoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;(2S)-3-(1-methylimidazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?

The canonical SMILES for (2S)-2-acetamido-N-[4-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-3-(1-methylimidazol-4-yl)propanamide;(2S)-2-amino-N-[4-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-3-(1-methylimidazol-4-yl)propanamide;tert-butyl N-[(2S)-1-[[4-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]amino]-3-(1-methylimidazol-4-yl)-1-oxopropan-2-yl]carbamate;4-chloropyridin-2-amine;4-[4-(4-fluorophenoxy)phenyl]pyridin-2-amine;2-[4-(4-fluorophenoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;(2S)-3-(1-methylimidazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is CC(=O)N[C@@H](Cc1cn(C)cn1)C(=O)Nc1cc(-c2ccc(Oc3ccc(F)cc3)cc2)ccn1.CC1(C)OB(c2ccc(Oc3ccc(F)cc3)cc2)OC1(C)C.Cn1cnc(C[C@H](N)C(=O)Nc2cc(-c3ccc(Oc4ccc(F)cc4)cc3)ccn2)c1.Cn1cnc(C[C@H](NC(=O)OC(C)(C)C)C(=O)Nc2cc(-c3ccc(Oc4ccc(F)cc4)cc3)ccn2)c1.Cn1cnc(C[C@H](NC(=O)OC(C)(C)C)C(=O)O)c1.Nc1cc(-c2ccc(Oc3ccc(F)cc3)cc2)ccn1.Nc1cc(Cl)ccn1.

What is the InChIKey of (2S)-2-acetamido-N-[4-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-3-(1-methylimidazol-4-yl)propanamide;(2S)-2-amino-N-[4-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-3-(1-methylimidazol-4-yl)propanamide;tert-butyl N-[(2S)-1-[[4-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]amino]-3-(1-methylimidazol-4-yl)-1-oxopropan-2-yl]carbamate;4-chloropyridin-2-amine;4-[4-(4-fluorophenoxy)phenyl]pyridin-2-amine;2-[4-(4-fluorophenoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;(2S)-3-(1-methylimidazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?

The InChIKey is AAVAQIGCHLYBHV-OTXFFWBPSA-N. The full InChI is InChI=1S/C29H30FN5O4.C26H24FN5O3.C24H22FN5O2.C18H20BFO3.C17H13FN2O.C12H19N3O4.C5H5ClN2/c1-29(2,3)39-28(37)33-25(16-22-17-35(4)18-32-22)27(36)34-26-15-20(13-14-31-26)19-5-9-23(10-6-19)38-24-11-7-21(30)8-12-24;1-17(33)30-24(14-21-15-32(2)16-29-21)26(34)31-25-13-19(11-12-28-25)18-3-7-22(8-4-18)35-23-9-5-20(27)6-10-23;1-30-14-19(28-15-30)13-22(26)24(31)29-23-12-17(10-11-27-23)16-2-6-20(7-3-16)32-21-8-4-18(25)5-9-21;1-17(2)18(3,4)23-19(22-17)13-5-9-15(10-6-13)21-16-11-7-14(20)8-12-16;18-14-3-7-16(8-4-14)21-15-5-1-12(2-6-15)13-9-10-20-17(19)11-13;1-12(2,3)19-11(18)14-9(10(16)17)5-8-6-15(4)7-13-8;6-4-1-2-8-5(7)3-4/h5-15,17-18,25H,16H2,1-4H3,(H,33,37)(H,31,34,36);3-13,15-16,24H,14H2,1-2H3,(H,30,33)(H,28,31,34);2-12,14-15,22H,13,26H2,1H3,(H,27,29,31);5-12H,1-4H3;1-11H,(H2,19,20);6-7,9H,5H2,1-4H3,(H,14,18)(H,16,17);1-3H,(H2,7,8)/t25-;24-;22-;;;9-;/m000..0./s1.

What are the key properties of (2S)-2-acetamido-N-[4-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-3-(1-methylimidazol-4-yl)propanamide;(2S)-2-amino-N-[4-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-3-(1-methylimidazol-4-yl)propanamide;tert-butyl N-[(2S)-1-[[4-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]amino]-3-(1-methylimidazol-4-yl)-1-oxopropan-2-yl]carbamate;4-chloropyridin-2-amine;4-[4-(4-fluorophenoxy)phenyl]pyridin-2-amine;2-[4-(4-fluorophenoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;(2S)-3-(1-methylimidazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?

(2S)-2-acetamido-N-[4-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-3-(1-methylimidazol-4-yl)propanamide;(2S)-2-amino-N-[4-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-3-(1-methylimidazol-4-yl)propanamide;tert-butyl N-[(2S)-1-[[4-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]amino]-3-(1-methylimidazol-4-yl)-1-oxopropan-2-yl]carbamate;4-chloropyridin-2-amine;4-[4-(4-fluorophenoxy)phenyl]pyridin-2-amine;2-[4-(4-fluorophenoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;(2S)-3-(1-methylimidazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid has a molecular weight of 2428.90 g/mol, XLogP of 23.95, 33 rotatable bonds, 10 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-acetamido-N-[4-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-3-(1-methylimidazol-4-yl)propanamide;(2S)-2-amino-N-[4-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-3-(1-methylimidazol-4-yl)propanamide;tert-butyl N-[(2S)-1-[[4-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]amino]-3-(1-methylimidazol-4-yl)-1-oxopropan-2-yl]carbamate;4-chloropyridin-2-amine;4-[4-(4-fluorophenoxy)phenyl]pyridin-2-amine;2-[4-(4-fluorophenoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;(2S)-3-(1-methylimidazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is sourced from PubChem (CID 157056542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).