(4-aminophenyl)-[4-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]piperidin-1-yl]methanone;2,2,2-trifluoroacetic acid

C32H28ClF3N6O5S — CID 131749628

About (4-aminophenyl)-[4-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]piperidin-1-yl]methanone;2,2,2-trifluoroacetic acid

(4-aminophenyl)-[4-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]piperidin-1-yl]methanone;2,2,2-trifluoroacetic acid (PubChem CID 131749628) has the molecular formula C32H28ClF3N6O5S and a molecular weight of 701.13 g/mol. Its IUPAC name is (4-aminophenyl)-[4-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]piperidin-1-yl]methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: (4-aminophenyl)-[4-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]piperidin-1-yl]methanone;2,2,2-trifluoroacetic acid
• PubChem CID: 131749628
• Molecular Formula: C32H28ClF3N6O5S
• Molecular Weight: 701.13 g/mol
• Exact Mass: 700.15
• IUPAC Name: (4-aminophenyl)-[4-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]piperidin-1-yl]methanone;2,2,2-trifluoroacetic acid
• SMILES: Nc1ccc(C(=O)N2CCC(Nc3ncc(Cl)c(-c4cn(S(=O)(=O)c5ccccc5)c5ccccc45)n3)CC2)cc1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C30H27ClN6O3S.C2HF3O2/c31-26-18-33-30(34-22-14-16-36(17-15-22)29(38)20-10-12-21(32)13-11-20)35-28(26)25-19-37(27-9-5-4-8-24(25)27)41(39,40)23-6-2-1-3-7-23;3-2(4,5)1(6)7/h1-13,18-19,22H,14-17,32H2,(H,33,34,35);(H,6,7)
• InChIKey: POOBRWSJKZBYCM-UHFFFAOYSA-N
• XLogP: 5.92
• TPSA: 160.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	701.13
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4-aminophenyl)-[4-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]piperidin-1-yl]methanone;2,2,2-trifluoroacetic acid?

The IUPAC name of (4-aminophenyl)-[4-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]piperidin-1-yl]methanone;2,2,2-trifluoroacetic acid (CID 131749628) is (4-aminophenyl)-[4-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]piperidin-1-yl]methanone;2,2,2-trifluoroacetic acid.

What is the SMILES notation for (4-aminophenyl)-[4-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]piperidin-1-yl]methanone;2,2,2-trifluoroacetic acid?

The canonical SMILES for (4-aminophenyl)-[4-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]piperidin-1-yl]methanone;2,2,2-trifluoroacetic acid is Nc1ccc(C(=O)N2CCC(Nc3ncc(Cl)c(-c4cn(S(=O)(=O)c5ccccc5)c5ccccc45)n3)CC2)cc1.O=C(O)C(F)(F)F.

What is the InChIKey of (4-aminophenyl)-[4-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]piperidin-1-yl]methanone;2,2,2-trifluoroacetic acid?

The InChIKey is POOBRWSJKZBYCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27ClN6O3S.C2HF3O2/c31-26-18-33-30(34-22-14-16-36(17-15-22)29(38)20-10-12-21(32)13-11-20)35-28(26)25-19-37(27-9-5-4-8-24(25)27)41(39,40)23-6-2-1-3-7-23;3-2(4,5)1(6)7/h1-13,18-19,22H,14-17,32H2,(H,33,34,35);(H,6,7).

What are the key properties of (4-aminophenyl)-[4-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]piperidin-1-yl]methanone;2,2,2-trifluoroacetic acid?

(4-aminophenyl)-[4-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]piperidin-1-yl]methanone;2,2,2-trifluoroacetic acid has a molecular weight of 701.13 g/mol, XLogP of 5.92, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4-aminophenyl)-[4-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]piperidin-1-yl]methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 131749628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).