(3R)-3-amino-4-[4-(6-amino-3-pyridinyl)phenyl]-1-[(3R)-3-[1-(2-fluoroethyl)benzimidazol-2-yl]piperidin-1-yl]butan-1-one;(2-aminopyrimidin-5-yl)boronic acid;tert-butyl N-[(2R)-4-[(3R)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-1-(4-bromophenyl)-4-oxobutan-2-yl]carbamate;tert-butyl N-[(2R)-1-(4-bromophenyl)-4-[(3R)-3-[1-(2-fluoroethyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamate;1-fluoro-2-iodoethane

C91H112BBr2F3IN17O9 — CID 157305114

About (3R)-3-amino-4-[4-(6-amino-3-pyridinyl)phenyl]-1-[(3R)-3-[1-(2-fluoroethyl)benzimidazol-2-yl]piperidin-1-yl]butan-1-one;(2-aminopyrimidin-5-yl)boronic acid;tert-butyl N-[(2R)-4-[(3R)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-1-(4-bromophenyl)-4-oxobutan-2-yl]carbamate;tert-butyl N-[(2R)-1-(4-bromophenyl)-4-[(3R)-3-[1-(2-fluoroethyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamate;1-fluoro-2-iodoethane

(3R)-3-amino-4-[4-(6-amino-3-pyridinyl)phenyl]-1-[(3R)-3-[1-(2-fluoroethyl)benzimidazol-2-yl]piperidin-1-yl]butan-1-one;(2-aminopyrimidin-5-yl)boronic acid;tert-butyl N-[(2R)-4-[(3R)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-1-(4-bromophenyl)-4-oxobutan-2-yl]carbamate;tert-butyl N-[(2R)-1-(4-bromophenyl)-4-[(3R)-3-[1-(2-fluoroethyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamate;1-fluoro-2-iodoethane (PubChem CID 157305114) has the molecular formula C91H112BBr2F3IN17O9 and a molecular weight of 1942.52 g/mol. Its IUPAC name is (3R)-3-amino-4-[4-(6-amino-3-pyridinyl)phenyl]-1-[(3R)-3-[1-(2-fluoroethyl)benzimidazol-2-yl]piperidin-1-yl]butan-1-one;(2-aminopyrimidin-5-yl)boronic acid;tert-butyl N-[(2R)-4-[(3R)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-1-(4-bromophenyl)-4-oxobutan-2-yl]carbamate;tert-butyl N-[(2R)-1-(4-bromophenyl)-4-[(3R)-3-[1-(2-fluoroethyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamate;1-fluoro-2-iodoethane.

Molecular Properties

• Compound Name: (3R)-3-amino-4-[4-(6-amino-3-pyridinyl)phenyl]-1-[(3R)-3-[1-(2-fluoroethyl)benzimidazol-2-yl]piperidin-1-yl]butan-1-one;(2-aminopyrimidin-5-yl)boronic acid;tert-butyl N-[(2R)-4-[(3R)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-1-(4-bromophenyl)-4-oxobutan-2-yl]carbamate;tert-butyl N-[(2R)-1-(4-bromophenyl)-4-[(3R)-3-[1-(2-fluoroethyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamate;1-fluoro-2-iodoethane
• PubChem CID: 157305114
• Molecular Formula: C91H112BBr2F3IN17O9
• Molecular Weight: 1942.52 g/mol
• Exact Mass: 1939.63
• IUPAC Name: (3R)-3-amino-4-[4-(6-amino-3-pyridinyl)phenyl]-1-[(3R)-3-[1-(2-fluoroethyl)benzimidazol-2-yl]piperidin-1-yl]butan-1-one;(2-aminopyrimidin-5-yl)boronic acid;tert-butyl N-[(2R)-4-[(3R)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-1-(4-bromophenyl)-4-oxobutan-2-yl]carbamate;tert-butyl N-[(2R)-1-(4-bromophenyl)-4-[(3R)-3-[1-(2-fluoroethyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamate;1-fluoro-2-iodoethane
• SMILES: CC(C)(C)OC(=O)N[C@@H](CC(=O)N1CCC[C@@H](c2nc3ccccc3[nH]2)C1)Cc1ccc(Br)cc1.CC(C)(C)OC(=O)N[C@@H](CC(=O)N1CCC[C@@H](c2nc3ccccc3n2CCF)C1)Cc1ccc(Br)cc1.FCCI.Nc1ccc(-c2ccc(C[C@@H](N)CC(=O)N3CCC[C@@H](c4nc5ccccc5n4CCF)C3)cc2)cn1.Nc1ncc(B(O)O)cn1
• InChI: InChI=1S/C29H36BrFN4O3.C29H33FN6O.C27H33BrN4O3.C4H6BN3O2.C2H4FI/c1-29(2,3)38-28(37)32-23(17-20-10-12-22(30)13-11-20)18-26(36)34-15-6-7-21(19-34)27-33-24-8-4-5-9-25(24)35(27)16-14-31;30-13-15-36-26-6-2-1-5-25(26)34-29(36)23-4-3-14-35(19-23)28(37)17-24(31)16-20-7-9-21(10-8-20)22-11-12-27(32)33-18-22;1-27(2,3)35-26(34)29-21(15-18-10-12-20(28)13-11-18)16-24(33)32-14-6-7-19(17-32)25-30-22-8-4-5-9-23(22)31-25;6-4-7-1-3(2-8-4)5(9)10;3-1-2-4/h4-5,8-13,21,23H,6-7,14-19H2,1-3H3,(H,32,37);1-2,5-12,18,23-24H,3-4,13-17,19,31H2,(H2,32,33);4-5,8-13,19,21H,6-7,14-17H2,1-3H3,(H,29,34)(H,30,31);1-2,9-10H,(H2,6,7,8);1-2H2/t21-,23-;23-,24-;19-,21-;;/m111../s1
• InChIKey: BCJIAWFXNNDIPS-MIVJRQQNSA-N
• XLogP: 15.00
• TPSA: 359.10 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 20
• Rotatable Bonds: 24
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1942.52
LogP ≤ 5	15.00
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R)-3-amino-4-[4-(6-amino-3-pyridinyl)phenyl]-1-[(3R)-3-[1-(2-fluoroethyl)benzimidazol-2-yl]piperidin-1-yl]butan-1-one;(2-aminopyrimidin-5-yl)boronic acid;tert-butyl N-[(2R)-4-[(3R)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-1-(4-bromophenyl)-4-oxobutan-2-yl]carbamate;tert-butyl N-[(2R)-1-(4-bromophenyl)-4-[(3R)-3-[1-(2-fluoroethyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamate;1-fluoro-2-iodoethane?

The IUPAC name of (3R)-3-amino-4-[4-(6-amino-3-pyridinyl)phenyl]-1-[(3R)-3-[1-(2-fluoroethyl)benzimidazol-2-yl]piperidin-1-yl]butan-1-one;(2-aminopyrimidin-5-yl)boronic acid;tert-butyl N-[(2R)-4-[(3R)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-1-(4-bromophenyl)-4-oxobutan-2-yl]carbamate;tert-butyl N-[(2R)-1-(4-bromophenyl)-4-[(3R)-3-[1-(2-fluoroethyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamate;1-fluoro-2-iodoethane (CID 157305114) is (3R)-3-amino-4-[4-(6-amino-3-pyridinyl)phenyl]-1-[(3R)-3-[1-(2-fluoroethyl)benzimidazol-2-yl]piperidin-1-yl]butan-1-one;(2-aminopyrimidin-5-yl)boronic acid;tert-butyl N-[(2R)-4-[(3R)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-1-(4-bromophenyl)-4-oxobutan-2-yl]carbamate;tert-butyl N-[(2R)-1-(4-bromophenyl)-4-[(3R)-3-[1-(2-fluoroethyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamate;1-fluoro-2-iodoethane.

What is the SMILES notation for (3R)-3-amino-4-[4-(6-amino-3-pyridinyl)phenyl]-1-[(3R)-3-[1-(2-fluoroethyl)benzimidazol-2-yl]piperidin-1-yl]butan-1-one;(2-aminopyrimidin-5-yl)boronic acid;tert-butyl N-[(2R)-4-[(3R)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-1-(4-bromophenyl)-4-oxobutan-2-yl]carbamate;tert-butyl N-[(2R)-1-(4-bromophenyl)-4-[(3R)-3-[1-(2-fluoroethyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamate;1-fluoro-2-iodoethane?

The canonical SMILES for (3R)-3-amino-4-[4-(6-amino-3-pyridinyl)phenyl]-1-[(3R)-3-[1-(2-fluoroethyl)benzimidazol-2-yl]piperidin-1-yl]butan-1-one;(2-aminopyrimidin-5-yl)boronic acid;tert-butyl N-[(2R)-4-[(3R)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-1-(4-bromophenyl)-4-oxobutan-2-yl]carbamate;tert-butyl N-[(2R)-1-(4-bromophenyl)-4-[(3R)-3-[1-(2-fluoroethyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamate;1-fluoro-2-iodoethane is CC(C)(C)OC(=O)N[C@@H](CC(=O)N1CCC[C@@H](c2nc3ccccc3[nH]2)C1)Cc1ccc(Br)cc1.CC(C)(C)OC(=O)N[C@@H](CC(=O)N1CCC[C@@H](c2nc3ccccc3n2CCF)C1)Cc1ccc(Br)cc1.FCCI.Nc1ccc(-c2ccc(C[C@@H](N)CC(=O)N3CCC[C@@H](c4nc5ccccc5n4CCF)C3)cc2)cn1.Nc1ncc(B(O)O)cn1.

What is the InChIKey of (3R)-3-amino-4-[4-(6-amino-3-pyridinyl)phenyl]-1-[(3R)-3-[1-(2-fluoroethyl)benzimidazol-2-yl]piperidin-1-yl]butan-1-one;(2-aminopyrimidin-5-yl)boronic acid;tert-butyl N-[(2R)-4-[(3R)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-1-(4-bromophenyl)-4-oxobutan-2-yl]carbamate;tert-butyl N-[(2R)-1-(4-bromophenyl)-4-[(3R)-3-[1-(2-fluoroethyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamate;1-fluoro-2-iodoethane?

The InChIKey is BCJIAWFXNNDIPS-MIVJRQQNSA-N. The full InChI is InChI=1S/C29H36BrFN4O3.C29H33FN6O.C27H33BrN4O3.C4H6BN3O2.C2H4FI/c1-29(2,3)38-28(37)32-23(17-20-10-12-22(30)13-11-20)18-26(36)34-15-6-7-21(19-34)27-33-24-8-4-5-9-25(24)35(27)16-14-31;30-13-15-36-26-6-2-1-5-25(26)34-29(36)23-4-3-14-35(19-23)28(37)17-24(31)16-20-7-9-21(10-8-20)22-11-12-27(32)33-18-22;1-27(2,3)35-26(34)29-21(15-18-10-12-20(28)13-11-18)16-24(33)32-14-6-7-19(17-32)25-30-22-8-4-5-9-23(22)31-25;6-4-7-1-3(2-8-4)5(9)10;3-1-2-4/h4-5,8-13,21,23H,6-7,14-19H2,1-3H3,(H,32,37);1-2,5-12,18,23-24H,3-4,13-17,19,31H2,(H2,32,33);4-5,8-13,19,21H,6-7,14-17H2,1-3H3,(H,29,34)(H,30,31);1-2,9-10H,(H2,6,7,8);1-2H2/t21-,23-;23-,24-;19-,21-;;/m111../s1.

What are the key properties of (3R)-3-amino-4-[4-(6-amino-3-pyridinyl)phenyl]-1-[(3R)-3-[1-(2-fluoroethyl)benzimidazol-2-yl]piperidin-1-yl]butan-1-one;(2-aminopyrimidin-5-yl)boronic acid;tert-butyl N-[(2R)-4-[(3R)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-1-(4-bromophenyl)-4-oxobutan-2-yl]carbamate;tert-butyl N-[(2R)-1-(4-bromophenyl)-4-[(3R)-3-[1-(2-fluoroethyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamate;1-fluoro-2-iodoethane?

(3R)-3-amino-4-[4-(6-amino-3-pyridinyl)phenyl]-1-[(3R)-3-[1-(2-fluoroethyl)benzimidazol-2-yl]piperidin-1-yl]butan-1-one;(2-aminopyrimidin-5-yl)boronic acid;tert-butyl N-[(2R)-4-[(3R)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-1-(4-bromophenyl)-4-oxobutan-2-yl]carbamate;tert-butyl N-[(2R)-1-(4-bromophenyl)-4-[(3R)-3-[1-(2-fluoroethyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamate;1-fluoro-2-iodoethane has a molecular weight of 1942.52 g/mol, XLogP of 15.00, 24 rotatable bonds, 8 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-amino-4-[4-(6-amino-3-pyridinyl)phenyl]-1-[(3R)-3-[1-(2-fluoroethyl)benzimidazol-2-yl]piperidin-1-yl]butan-1-one;(2-aminopyrimidin-5-yl)boronic acid;tert-butyl N-[(2R)-4-[(3R)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-1-(4-bromophenyl)-4-oxobutan-2-yl]carbamate;tert-butyl N-[(2R)-1-(4-bromophenyl)-4-[(3R)-3-[1-(2-fluoroethyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamate;1-fluoro-2-iodoethane is sourced from PubChem (CID 157305114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).