1-[6-[1-[[3-(4-aminopiperidin-1-yl)sulfinylphenyl]methyl]piperidin-4-yl]-1-(2,2,2-trifluoroethyl)indazol-3-yl]-3-methyl-1-(3-oxopropyl)urea

C31H40F3N7O3S — CID 178004904

About 1-[6-[1-[[3-(4-aminopiperidin-1-yl)sulfinylphenyl]methyl]piperidin-4-yl]-1-(2,2,2-trifluoroethyl)indazol-3-yl]-3-methyl-1-(3-oxopropyl)urea

1-[6-[1-[[3-(4-aminopiperidin-1-yl)sulfinylphenyl]methyl]piperidin-4-yl]-1-(2,2,2-trifluoroethyl)indazol-3-yl]-3-methyl-1-(3-oxopropyl)urea (PubChem CID 178004904) has the molecular formula C31H40F3N7O3S and a molecular weight of 647.77 g/mol. Its IUPAC name is 1-[6-[1-[[3-(4-aminopiperidin-1-yl)sulfinylphenyl]methyl]piperidin-4-yl]-1-(2,2,2-trifluoroethyl)indazol-3-yl]-3-methyl-1-(3-oxopropyl)urea.

Molecular Properties

• Compound Name: 1-[6-[1-[[3-(4-aminopiperidin-1-yl)sulfinylphenyl]methyl]piperidin-4-yl]-1-(2,2,2-trifluoroethyl)indazol-3-yl]-3-methyl-1-(3-oxopropyl)urea
• PubChem CID: 178004904
• Molecular Formula: C31H40F3N7O3S
• Molecular Weight: 647.77 g/mol
• Exact Mass: 647.29
• IUPAC Name: 1-[6-[1-[[3-(4-aminopiperidin-1-yl)sulfinylphenyl]methyl]piperidin-4-yl]-1-(2,2,2-trifluoroethyl)indazol-3-yl]-3-methyl-1-(3-oxopropyl)urea
• SMILES: CNC(=O)N(CCC=O)c1nn(CC(F)(F)F)c2cc(C3CCN(Cc4cccc(S(=O)N5CCC(N)CC5)c4)CC3)ccc12
• InChI: InChI=1S/C31H40F3N7O3S/c1-36-30(43)40(12-3-17-42)29-27-7-6-24(19-28(27)41(37-29)21-31(32,33)34)23-8-13-38(14-9-23)20-22-4-2-5-26(18-22)45(44)39-15-10-25(35)11-16-39/h2,4-7,17-19,23,25H,3,8-16,20-21,35H2,1H3,(H,36,43)
• InChIKey: KNPCJWGACBGARA-UHFFFAOYSA-N
• XLogP: 4.16
• TPSA: 116.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	647.77
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[6-[1-[[3-(4-aminopiperidin-1-yl)sulfinylphenyl]methyl]piperidin-4-yl]-1-(2,2,2-trifluoroethyl)indazol-3-yl]-3-methyl-1-(3-oxopropyl)urea?

The IUPAC name of 1-[6-[1-[[3-(4-aminopiperidin-1-yl)sulfinylphenyl]methyl]piperidin-4-yl]-1-(2,2,2-trifluoroethyl)indazol-3-yl]-3-methyl-1-(3-oxopropyl)urea (CID 178004904) is 1-[6-[1-[[3-(4-aminopiperidin-1-yl)sulfinylphenyl]methyl]piperidin-4-yl]-1-(2,2,2-trifluoroethyl)indazol-3-yl]-3-methyl-1-(3-oxopropyl)urea.

What is the SMILES notation for 1-[6-[1-[[3-(4-aminopiperidin-1-yl)sulfinylphenyl]methyl]piperidin-4-yl]-1-(2,2,2-trifluoroethyl)indazol-3-yl]-3-methyl-1-(3-oxopropyl)urea?

The canonical SMILES for 1-[6-[1-[[3-(4-aminopiperidin-1-yl)sulfinylphenyl]methyl]piperidin-4-yl]-1-(2,2,2-trifluoroethyl)indazol-3-yl]-3-methyl-1-(3-oxopropyl)urea is CNC(=O)N(CCC=O)c1nn(CC(F)(F)F)c2cc(C3CCN(Cc4cccc(S(=O)N5CCC(N)CC5)c4)CC3)ccc12.

What is the InChIKey of 1-[6-[1-[[3-(4-aminopiperidin-1-yl)sulfinylphenyl]methyl]piperidin-4-yl]-1-(2,2,2-trifluoroethyl)indazol-3-yl]-3-methyl-1-(3-oxopropyl)urea?

The InChIKey is KNPCJWGACBGARA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40F3N7O3S/c1-36-30(43)40(12-3-17-42)29-27-7-6-24(19-28(27)41(37-29)21-31(32,33)34)23-8-13-38(14-9-23)20-22-4-2-5-26(18-22)45(44)39-15-10-25(35)11-16-39/h2,4-7,17-19,23,25H,3,8-16,20-21,35H2,1H3,(H,36,43).

What are the key properties of 1-[6-[1-[[3-(4-aminopiperidin-1-yl)sulfinylphenyl]methyl]piperidin-4-yl]-1-(2,2,2-trifluoroethyl)indazol-3-yl]-3-methyl-1-(3-oxopropyl)urea?

1-[6-[1-[[3-(4-aminopiperidin-1-yl)sulfinylphenyl]methyl]piperidin-4-yl]-1-(2,2,2-trifluoroethyl)indazol-3-yl]-3-methyl-1-(3-oxopropyl)urea has a molecular weight of 647.77 g/mol, XLogP of 4.16, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[1-[[3-(4-aminopiperidin-1-yl)sulfinylphenyl]methyl]piperidin-4-yl]-1-(2,2,2-trifluoroethyl)indazol-3-yl]-3-methyl-1-(3-oxopropyl)urea is sourced from PubChem (CID 178004904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).