dipotassium;7-[(3R)-3-aminopiperidin-1-yl]-5-chloro-1-[(2-isocyanophenyl)methyl]-3-methylimidazo[4,5-b]pyridin-2-one;2-(bromomethyl)benzonitrile;tert-butyl N-[(3R)-1-[3-amino-6-chloro-2-(methylamino)-4-pyridinyl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-[5-chloro-1-[(2-isocyanophenyl)methyl]-3-methyl-2-oxoimidazo[4,5-b]pyridin-7-yl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-[6-chloro-2-(methylamino)-3-nitro-4-pyridinyl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-(6-chloro-1-methyl-2-oxo-3H-pyrrolo[2,3-b]pyridin-4-yl)piperidin-3-yl]carbamate;hydride;oxido formate;2,2,2-trifluoroacetic acid

C106H134BrCl5F3K2N27O18 — CID 157432094

About dipotassium;7-[(3R)-3-aminopiperidin-1-yl]-5-chloro-1-[(2-isocyanophenyl)methyl]-3-methylimidazo[4,5-b]pyridin-2-one;2-(bromomethyl)benzonitrile;tert-butyl N-[(3R)-1-[3-amino-6-chloro-2-(methylamino)-4-pyridinyl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-[5-chloro-1-[(2-isocyanophenyl)methyl]-3-methyl-2-oxoimidazo[4,5-b]pyridin-7-yl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-[6-chloro-2-(methylamino)-3-nitro-4-pyridinyl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-(6-chloro-1-methyl-2-oxo-3H-pyrrolo[2,3-b]pyridin-4-yl)piperidin-3-yl]carbamate;hydride;oxido formate;2,2,2-trifluoroacetic acid

dipotassium;7-[(3R)-3-aminopiperidin-1-yl]-5-chloro-1-[(2-isocyanophenyl)methyl]-3-methylimidazo[4,5-b]pyridin-2-one;2-(bromomethyl)benzonitrile;tert-butyl N-[(3R)-1-[3-amino-6-chloro-2-(methylamino)-4-pyridinyl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-[5-chloro-1-[(2-isocyanophenyl)methyl]-3-methyl-2-oxoimidazo[4,5-b]pyridin-7-yl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-[6-chloro-2-(methylamino)-3-nitro-4-pyridinyl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-(6-chloro-1-methyl-2-oxo-3H-pyrrolo[2,3-b]pyridin-4-yl)piperidin-3-yl]carbamate;hydride;oxido formate;2,2,2-trifluoroacetic acid (PubChem CID 157432094) has the molecular formula C106H134BrCl5F3K2N27O18 and a molecular weight of 2466.77 g/mol. Its IUPAC name is dipotassium;7-[(3R)-3-aminopiperidin-1-yl]-5-chloro-1-[(2-isocyanophenyl)methyl]-3-methylimidazo[4,5-b]pyridin-2-one;2-(bromomethyl)benzonitrile;tert-butyl N-[(3R)-1-[3-amino-6-chloro-2-(methylamino)-4-pyridinyl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-[5-chloro-1-[(2-isocyanophenyl)methyl]-3-methyl-2-oxoimidazo[4,5-b]pyridin-7-yl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-[6-chloro-2-(methylamino)-3-nitro-4-pyridinyl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-(6-chloro-1-methyl-2-oxo-3H-pyrrolo[2,3-b]pyridin-4-yl)piperidin-3-yl]carbamate;hydride;oxido formate;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: dipotassium;7-[(3R)-3-aminopiperidin-1-yl]-5-chloro-1-[(2-isocyanophenyl)methyl]-3-methylimidazo[4,5-b]pyridin-2-one;2-(bromomethyl)benzonitrile;tert-butyl N-[(3R)-1-[3-amino-6-chloro-2-(methylamino)-4-pyridinyl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-[5-chloro-1-[(2-isocyanophenyl)methyl]-3-methyl-2-oxoimidazo[4,5-b]pyridin-7-yl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-[6-chloro-2-(methylamino)-3-nitro-4-pyridinyl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-(6-chloro-1-methyl-2-oxo-3H-pyrrolo[2,3-b]pyridin-4-yl)piperidin-3-yl]carbamate;hydride;oxido formate;2,2,2-trifluoroacetic acid
• PubChem CID: 157432094
• Molecular Formula: C106H134BrCl5F3K2N27O18
• Molecular Weight: 2466.77 g/mol
• Exact Mass: 2461.73
• IUPAC Name: dipotassium;7-[(3R)-3-aminopiperidin-1-yl]-5-chloro-1-[(2-isocyanophenyl)methyl]-3-methylimidazo[4,5-b]pyridin-2-one;2-(bromomethyl)benzonitrile;tert-butyl N-[(3R)-1-[3-amino-6-chloro-2-(methylamino)-4-pyridinyl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-[5-chloro-1-[(2-isocyanophenyl)methyl]-3-methyl-2-oxoimidazo[4,5-b]pyridin-7-yl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-[6-chloro-2-(methylamino)-3-nitro-4-pyridinyl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-(6-chloro-1-methyl-2-oxo-3H-pyrrolo[2,3-b]pyridin-4-yl)piperidin-3-yl]carbamate;hydride;oxido formate;2,2,2-trifluoroacetic acid
• SMILES: CN1C(=O)Cc2c(N3CCC[C@@H](NC(=O)OC(C)(C)C)C3)cc(Cl)nc21.CNc1nc(Cl)cc(N2CCC[C@@H](NC(=O)OC(C)(C)C)C2)c1N.CNc1nc(Cl)cc(N2CCC[C@@H](NC(=O)OC(C)(C)C)C2)c1[N+](=O)[O-].N#Cc1ccccc1CBr.O=C(O)C(F)(F)F.O=CO[O-].[C-]#[N+]c1ccccc1Cn1c(=O)n(C)c2nc(Cl)cc(N3CCC[C@@H](N)C3)c21.[C-]#[N+]c1ccccc1Cn1c(=O)n(C)c2nc(Cl)cc(N3CCC[C@@H](NC(=O)OC(C)(C)C)C3)c21.[H-].[K+].[K+]
• InChI: InChI=1S/C25H29ClN6O3.C20H21ClN6O.C18H25ClN4O3.C16H24ClN5O4.C16H26ClN5O2.C8H6BrN.C2HF3O2.CH2O3.2K.H/c1-25(2,3)35-23(33)28-17-10-8-12-31(15-17)19-13-20(26)29-22-21(19)32(24(34)30(22)5)14-16-9-6-7-11-18(16)27-4;1-23-15-8-4-3-6-13(15)11-27-18-16(26-9-5-7-14(22)12-26)10-17(21)24-19(18)25(2)20(27)28;1-18(2,3)26-17(25)20-11-6-5-7-23(10-11)13-9-14(19)21-16-12(13)8-15(24)22(16)4;1-16(2,3)26-15(23)19-10-6-5-7-21(9-10)11-8-12(17)20-14(18-4)13(11)22(24)25;1-16(2,3)24-15(23)20-10-6-5-7-22(9-10)11-8-12(17)21-14(19-4)13(11)18;9-5-7-3-1-2-4-8(7)6-10;3-2(4,5)1(6)7;2-1-4-3;;;/h6-7,9,11,13,17H,8,10,12,14-15H2,1-3,5H3,(H,28,33);3-4,6,8,10,14H,5,7,9,11-12,22H2,2H3;9,11H,5-8,10H2,1-4H3,(H,20,25);8,10H,5-7,9H2,1-4H3,(H,18,20)(H,19,23);8,10H,5-7,9,18H2,1-4H3,(H,19,21)(H,20,23);1-4H,5H2;(H,6,7);1,3H;;;/q;;;;;;;;2*+1;-1/p-1/t17-;14-;11-;2*10-;;;;;;/m11111....../s1
• InChIKey: HCUWMIFEKGMTAR-FZMAWGPASA-M
• XLogP: 11.82
• TPSA: 546.55 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 36
• Rotatable Bonds: 18
• Heavy Atoms: 162
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2466.77
LogP ≤ 5	11.82
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	36

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dipotassium;7-[(3R)-3-aminopiperidin-1-yl]-5-chloro-1-[(2-isocyanophenyl)methyl]-3-methylimidazo[4,5-b]pyridin-2-one;2-(bromomethyl)benzonitrile;tert-butyl N-[(3R)-1-[3-amino-6-chloro-2-(methylamino)-4-pyridinyl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-[5-chloro-1-[(2-isocyanophenyl)methyl]-3-methyl-2-oxoimidazo[4,5-b]pyridin-7-yl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-[6-chloro-2-(methylamino)-3-nitro-4-pyridinyl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-(6-chloro-1-methyl-2-oxo-3H-pyrrolo[2,3-b]pyridin-4-yl)piperidin-3-yl]carbamate;hydride;oxido formate;2,2,2-trifluoroacetic acid?

The IUPAC name of dipotassium;7-[(3R)-3-aminopiperidin-1-yl]-5-chloro-1-[(2-isocyanophenyl)methyl]-3-methylimidazo[4,5-b]pyridin-2-one;2-(bromomethyl)benzonitrile;tert-butyl N-[(3R)-1-[3-amino-6-chloro-2-(methylamino)-4-pyridinyl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-[5-chloro-1-[(2-isocyanophenyl)methyl]-3-methyl-2-oxoimidazo[4,5-b]pyridin-7-yl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-[6-chloro-2-(methylamino)-3-nitro-4-pyridinyl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-(6-chloro-1-methyl-2-oxo-3H-pyrrolo[2,3-b]pyridin-4-yl)piperidin-3-yl]carbamate;hydride;oxido formate;2,2,2-trifluoroacetic acid (CID 157432094) is dipotassium;7-[(3R)-3-aminopiperidin-1-yl]-5-chloro-1-[(2-isocyanophenyl)methyl]-3-methylimidazo[4,5-b]pyridin-2-one;2-(bromomethyl)benzonitrile;tert-butyl N-[(3R)-1-[3-amino-6-chloro-2-(methylamino)-4-pyridinyl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-[5-chloro-1-[(2-isocyanophenyl)methyl]-3-methyl-2-oxoimidazo[4,5-b]pyridin-7-yl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-[6-chloro-2-(methylamino)-3-nitro-4-pyridinyl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-(6-chloro-1-methyl-2-oxo-3H-pyrrolo[2,3-b]pyridin-4-yl)piperidin-3-yl]carbamate;hydride;oxido formate;2,2,2-trifluoroacetic acid.

What is the SMILES notation for dipotassium;7-[(3R)-3-aminopiperidin-1-yl]-5-chloro-1-[(2-isocyanophenyl)methyl]-3-methylimidazo[4,5-b]pyridin-2-one;2-(bromomethyl)benzonitrile;tert-butyl N-[(3R)-1-[3-amino-6-chloro-2-(methylamino)-4-pyridinyl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-[5-chloro-1-[(2-isocyanophenyl)methyl]-3-methyl-2-oxoimidazo[4,5-b]pyridin-7-yl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-[6-chloro-2-(methylamino)-3-nitro-4-pyridinyl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-(6-chloro-1-methyl-2-oxo-3H-pyrrolo[2,3-b]pyridin-4-yl)piperidin-3-yl]carbamate;hydride;oxido formate;2,2,2-trifluoroacetic acid?

The canonical SMILES for dipotassium;7-[(3R)-3-aminopiperidin-1-yl]-5-chloro-1-[(2-isocyanophenyl)methyl]-3-methylimidazo[4,5-b]pyridin-2-one;2-(bromomethyl)benzonitrile;tert-butyl N-[(3R)-1-[3-amino-6-chloro-2-(methylamino)-4-pyridinyl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-[5-chloro-1-[(2-isocyanophenyl)methyl]-3-methyl-2-oxoimidazo[4,5-b]pyridin-7-yl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-[6-chloro-2-(methylamino)-3-nitro-4-pyridinyl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-(6-chloro-1-methyl-2-oxo-3H-pyrrolo[2,3-b]pyridin-4-yl)piperidin-3-yl]carbamate;hydride;oxido formate;2,2,2-trifluoroacetic acid is CN1C(=O)Cc2c(N3CCC[C@@H](NC(=O)OC(C)(C)C)C3)cc(Cl)nc21.CNc1nc(Cl)cc(N2CCC[C@@H](NC(=O)OC(C)(C)C)C2)c1N.CNc1nc(Cl)cc(N2CCC[C@@H](NC(=O)OC(C)(C)C)C2)c1[N+](=O)[O-].N#Cc1ccccc1CBr.O=C(O)C(F)(F)F.O=CO[O-].[C-]#[N+]c1ccccc1Cn1c(=O)n(C)c2nc(Cl)cc(N3CCC[C@@H](N)C3)c21.[C-]#[N+]c1ccccc1Cn1c(=O)n(C)c2nc(Cl)cc(N3CCC[C@@H](NC(=O)OC(C)(C)C)C3)c21.[H-].[K+].[K+].

What is the InChIKey of dipotassium;7-[(3R)-3-aminopiperidin-1-yl]-5-chloro-1-[(2-isocyanophenyl)methyl]-3-methylimidazo[4,5-b]pyridin-2-one;2-(bromomethyl)benzonitrile;tert-butyl N-[(3R)-1-[3-amino-6-chloro-2-(methylamino)-4-pyridinyl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-[5-chloro-1-[(2-isocyanophenyl)methyl]-3-methyl-2-oxoimidazo[4,5-b]pyridin-7-yl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-[6-chloro-2-(methylamino)-3-nitro-4-pyridinyl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-(6-chloro-1-methyl-2-oxo-3H-pyrrolo[2,3-b]pyridin-4-yl)piperidin-3-yl]carbamate;hydride;oxido formate;2,2,2-trifluoroacetic acid?

The InChIKey is HCUWMIFEKGMTAR-FZMAWGPASA-M. The full InChI is InChI=1S/C25H29ClN6O3.C20H21ClN6O.C18H25ClN4O3.C16H24ClN5O4.C16H26ClN5O2.C8H6BrN.C2HF3O2.CH2O3.2K.H/c1-25(2,3)35-23(33)28-17-10-8-12-31(15-17)19-13-20(26)29-22-21(19)32(24(34)30(22)5)14-16-9-6-7-11-18(16)27-4;1-23-15-8-4-3-6-13(15)11-27-18-16(26-9-5-7-14(22)12-26)10-17(21)24-19(18)25(2)20(27)28;1-18(2,3)26-17(25)20-11-6-5-7-23(10-11)13-9-14(19)21-16-12(13)8-15(24)22(16)4;1-16(2,3)26-15(23)19-10-6-5-7-21(9-10)11-8-12(17)20-14(18-4)13(11)22(24)25;1-16(2,3)24-15(23)20-10-6-5-7-22(9-10)11-8-12(17)21-14(19-4)13(11)18;9-5-7-3-1-2-4-8(7)6-10;3-2(4,5)1(6)7;2-1-4-3;;;/h6-7,9,11,13,17H,8,10,12,14-15H2,1-3,5H3,(H,28,33);3-4,6,8,10,14H,5,7,9,11-12,22H2,2H3;9,11H,5-8,10H2,1-4H3,(H,20,25);8,10H,5-7,9H2,1-4H3,(H,18,20)(H,19,23);8,10H,5-7,9,18H2,1-4H3,(H,19,21)(H,20,23);1-4H,5H2;(H,6,7);1,3H;;;/q;;;;;;;;2*+1;-1/p-1/t17-;14-;11-;2*10-;;;;;;/m11111....../s1.

What are the key properties of dipotassium;7-[(3R)-3-aminopiperidin-1-yl]-5-chloro-1-[(2-isocyanophenyl)methyl]-3-methylimidazo[4,5-b]pyridin-2-one;2-(bromomethyl)benzonitrile;tert-butyl N-[(3R)-1-[3-amino-6-chloro-2-(methylamino)-4-pyridinyl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-[5-chloro-1-[(2-isocyanophenyl)methyl]-3-methyl-2-oxoimidazo[4,5-b]pyridin-7-yl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-[6-chloro-2-(methylamino)-3-nitro-4-pyridinyl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-(6-chloro-1-methyl-2-oxo-3H-pyrrolo[2,3-b]pyridin-4-yl)piperidin-3-yl]carbamate;hydride;oxido formate;2,2,2-trifluoroacetic acid?

dipotassium;7-[(3R)-3-aminopiperidin-1-yl]-5-chloro-1-[(2-isocyanophenyl)methyl]-3-methylimidazo[4,5-b]pyridin-2-one;2-(bromomethyl)benzonitrile;tert-butyl N-[(3R)-1-[3-amino-6-chloro-2-(methylamino)-4-pyridinyl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-[5-chloro-1-[(2-isocyanophenyl)methyl]-3-methyl-2-oxoimidazo[4,5-b]pyridin-7-yl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-[6-chloro-2-(methylamino)-3-nitro-4-pyridinyl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-(6-chloro-1-methyl-2-oxo-3H-pyrrolo[2,3-b]pyridin-4-yl)piperidin-3-yl]carbamate;hydride;oxido formate;2,2,2-trifluoroacetic acid has a molecular weight of 2466.77 g/mol, XLogP of 11.82, 18 rotatable bonds, 9 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for dipotassium;7-[(3R)-3-aminopiperidin-1-yl]-5-chloro-1-[(2-isocyanophenyl)methyl]-3-methylimidazo[4,5-b]pyridin-2-one;2-(bromomethyl)benzonitrile;tert-butyl N-[(3R)-1-[3-amino-6-chloro-2-(methylamino)-4-pyridinyl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-[5-chloro-1-[(2-isocyanophenyl)methyl]-3-methyl-2-oxoimidazo[4,5-b]pyridin-7-yl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-[6-chloro-2-(methylamino)-3-nitro-4-pyridinyl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-(6-chloro-1-methyl-2-oxo-3H-pyrrolo[2,3-b]pyridin-4-yl)piperidin-3-yl]carbamate;hydride;oxido formate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 157432094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).