3-[1-(3-chloro-4-methoxyphenyl)sulfonylpiperidin-4-yl]-2-(2-chlorophenyl)imidazo[4,5-b]pyridine;methyl-[4-[(3-nitro-2-pyridinyl)amino]piperidin-1-yl]borinic acid;3-nitro-N-piperidin-4-ylpyridin-2-amine;2,2,2-trifluoroacetaldehyde

C47H54BCl2F3N12O9S — CID 159052148

About 3-[1-(3-chloro-4-methoxyphenyl)sulfonylpiperidin-4-yl]-2-(2-chlorophenyl)imidazo[4,5-b]pyridine;methyl-[4-[(3-nitro-2-pyridinyl)amino]piperidin-1-yl]borinic acid;3-nitro-N-piperidin-4-ylpyridin-2-amine;2,2,2-trifluoroacetaldehyde

3-[1-(3-chloro-4-methoxyphenyl)sulfonylpiperidin-4-yl]-2-(2-chlorophenyl)imidazo[4,5-b]pyridine;methyl-[4-[(3-nitro-2-pyridinyl)amino]piperidin-1-yl]borinic acid;3-nitro-N-piperidin-4-ylpyridin-2-amine;2,2,2-trifluoroacetaldehyde (PubChem CID 159052148) has the molecular formula C47H54BCl2F3N12O9S and a molecular weight of 1101.80 g/mol. Its IUPAC name is 3-[1-(3-chloro-4-methoxyphenyl)sulfonylpiperidin-4-yl]-2-(2-chlorophenyl)imidazo[4,5-b]pyridine;methyl-[4-[(3-nitro-2-pyridinyl)amino]piperidin-1-yl]borinic acid;3-nitro-N-piperidin-4-ylpyridin-2-amine;2,2,2-trifluoroacetaldehyde.

Molecular Properties

• Compound Name: 3-[1-(3-chloro-4-methoxyphenyl)sulfonylpiperidin-4-yl]-2-(2-chlorophenyl)imidazo[4,5-b]pyridine;methyl-[4-[(3-nitro-2-pyridinyl)amino]piperidin-1-yl]borinic acid;3-nitro-N-piperidin-4-ylpyridin-2-amine;2,2,2-trifluoroacetaldehyde
• PubChem CID: 159052148
• Molecular Formula: C47H54BCl2F3N12O9S
• Molecular Weight: 1101.80 g/mol
• Exact Mass: 1100.33
• IUPAC Name: 3-[1-(3-chloro-4-methoxyphenyl)sulfonylpiperidin-4-yl]-2-(2-chlorophenyl)imidazo[4,5-b]pyridine;methyl-[4-[(3-nitro-2-pyridinyl)amino]piperidin-1-yl]borinic acid;3-nitro-N-piperidin-4-ylpyridin-2-amine;2,2,2-trifluoroacetaldehyde
• SMILES: CB(O)N1CCC(Nc2ncccc2[N+](=O)[O-])CC1.COc1ccc(S(=O)(=O)N2CCC(n3c(-c4ccccc4Cl)nc4cccnc43)CC2)cc1Cl.O=CC(F)(F)F.O=[N+]([O-])c1cccnc1NC1CCNCC1
• InChI: InChI=1S/C24H22Cl2N4O3S.C11H17BN4O3.C10H14N4O2.C2HF3O/c1-33-22-9-8-17(15-20(22)26)34(31,32)29-13-10-16(11-14-29)30-23(18-5-2-3-6-19(18)25)28-21-7-4-12-27-24(21)30;1-12(17)15-7-4-9(5-8-15)14-11-10(16(18)19)3-2-6-13-11;15-14(16)9-2-1-5-12-10(9)13-8-3-6-11-7-4-8;3-2(4,5)1-6/h2-9,12,15-16H,10-11,13-14H2,1H3;2-3,6,9,17H,4-5,7-8H2,1H3,(H,13,14);1-2,5,8,11H,3-4,6-7H2,(H,12,13);1H
• InChIKey: JXJYBGBUQMXXPT-UHFFFAOYSA-N
• XLogP: 8.32
• TPSA: 266.01 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 12
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1101.80
LogP ≤ 5	8.32
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[1-(3-chloro-4-methoxyphenyl)sulfonylpiperidin-4-yl]-2-(2-chlorophenyl)imidazo[4,5-b]pyridine;methyl-[4-[(3-nitro-2-pyridinyl)amino]piperidin-1-yl]borinic acid;3-nitro-N-piperidin-4-ylpyridin-2-amine;2,2,2-trifluoroacetaldehyde?

The IUPAC name of 3-[1-(3-chloro-4-methoxyphenyl)sulfonylpiperidin-4-yl]-2-(2-chlorophenyl)imidazo[4,5-b]pyridine;methyl-[4-[(3-nitro-2-pyridinyl)amino]piperidin-1-yl]borinic acid;3-nitro-N-piperidin-4-ylpyridin-2-amine;2,2,2-trifluoroacetaldehyde (CID 159052148) is 3-[1-(3-chloro-4-methoxyphenyl)sulfonylpiperidin-4-yl]-2-(2-chlorophenyl)imidazo[4,5-b]pyridine;methyl-[4-[(3-nitro-2-pyridinyl)amino]piperidin-1-yl]borinic acid;3-nitro-N-piperidin-4-ylpyridin-2-amine;2,2,2-trifluoroacetaldehyde.

What is the SMILES notation for 3-[1-(3-chloro-4-methoxyphenyl)sulfonylpiperidin-4-yl]-2-(2-chlorophenyl)imidazo[4,5-b]pyridine;methyl-[4-[(3-nitro-2-pyridinyl)amino]piperidin-1-yl]borinic acid;3-nitro-N-piperidin-4-ylpyridin-2-amine;2,2,2-trifluoroacetaldehyde?

The canonical SMILES for 3-[1-(3-chloro-4-methoxyphenyl)sulfonylpiperidin-4-yl]-2-(2-chlorophenyl)imidazo[4,5-b]pyridine;methyl-[4-[(3-nitro-2-pyridinyl)amino]piperidin-1-yl]borinic acid;3-nitro-N-piperidin-4-ylpyridin-2-amine;2,2,2-trifluoroacetaldehyde is CB(O)N1CCC(Nc2ncccc2[N+](=O)[O-])CC1.COc1ccc(S(=O)(=O)N2CCC(n3c(-c4ccccc4Cl)nc4cccnc43)CC2)cc1Cl.O=CC(F)(F)F.O=[N+]([O-])c1cccnc1NC1CCNCC1.

What is the InChIKey of 3-[1-(3-chloro-4-methoxyphenyl)sulfonylpiperidin-4-yl]-2-(2-chlorophenyl)imidazo[4,5-b]pyridine;methyl-[4-[(3-nitro-2-pyridinyl)amino]piperidin-1-yl]borinic acid;3-nitro-N-piperidin-4-ylpyridin-2-amine;2,2,2-trifluoroacetaldehyde?

The InChIKey is JXJYBGBUQMXXPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22Cl2N4O3S.C11H17BN4O3.C10H14N4O2.C2HF3O/c1-33-22-9-8-17(15-20(22)26)34(31,32)29-13-10-16(11-14-29)30-23(18-5-2-3-6-19(18)25)28-21-7-4-12-27-24(21)30;1-12(17)15-7-4-9(5-8-15)14-11-10(16(18)19)3-2-6-13-11;15-14(16)9-2-1-5-12-10(9)13-8-3-6-11-7-4-8;3-2(4,5)1-6/h2-9,12,15-16H,10-11,13-14H2,1H3;2-3,6,9,17H,4-5,7-8H2,1H3,(H,13,14);1-2,5,8,11H,3-4,6-7H2,(H,12,13);1H.

What are the key properties of 3-[1-(3-chloro-4-methoxyphenyl)sulfonylpiperidin-4-yl]-2-(2-chlorophenyl)imidazo[4,5-b]pyridine;methyl-[4-[(3-nitro-2-pyridinyl)amino]piperidin-1-yl]borinic acid;3-nitro-N-piperidin-4-ylpyridin-2-amine;2,2,2-trifluoroacetaldehyde?

3-[1-(3-chloro-4-methoxyphenyl)sulfonylpiperidin-4-yl]-2-(2-chlorophenyl)imidazo[4,5-b]pyridine;methyl-[4-[(3-nitro-2-pyridinyl)amino]piperidin-1-yl]borinic acid;3-nitro-N-piperidin-4-ylpyridin-2-amine;2,2,2-trifluoroacetaldehyde has a molecular weight of 1101.80 g/mol, XLogP of 8.32, 12 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-(3-chloro-4-methoxyphenyl)sulfonylpiperidin-4-yl]-2-(2-chlorophenyl)imidazo[4,5-b]pyridine;methyl-[4-[(3-nitro-2-pyridinyl)amino]piperidin-1-yl]borinic acid;3-nitro-N-piperidin-4-ylpyridin-2-amine;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 159052148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).