1-[1-(2,2,2-trifluoroethyl)-6-[2-[[3-[4-[[4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]methylamino]ethylamino]indazol-3-yl]-1,3-diazinane-2,4-dione

C37H37F9N12O4S — CID 170639214

About 1-[1-(2,2,2-trifluoroethyl)-6-[2-[[3-[4-[[4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]methylamino]ethylamino]indazol-3-yl]-1,3-diazinane-2,4-dione

1-[1-(2,2,2-trifluoroethyl)-6-[2-[[3-[4-[[4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]methylamino]ethylamino]indazol-3-yl]-1,3-diazinane-2,4-dione (PubChem CID 170639214) has the molecular formula C37H37F9N12O4S and a molecular weight of 916.83 g/mol. Its IUPAC name is 1-[1-(2,2,2-trifluoroethyl)-6-[2-[[3-[4-[[4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]methylamino]ethylamino]indazol-3-yl]-1,3-diazinane-2,4-dione.

Molecular Properties

• Compound Name: 1-[1-(2,2,2-trifluoroethyl)-6-[2-[[3-[4-[[4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]methylamino]ethylamino]indazol-3-yl]-1,3-diazinane-2,4-dione
• PubChem CID: 170639214
• Molecular Formula: C37H37F9N12O4S
• Molecular Weight: 916.83 g/mol
• Exact Mass: 916.26
• IUPAC Name: 1-[1-(2,2,2-trifluoroethyl)-6-[2-[[3-[4-[[4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]methylamino]ethylamino]indazol-3-yl]-1,3-diazinane-2,4-dione
• SMILES: O=C1CCN(c2nn(CC(F)(F)F)c3cc(NCCNCc4cccc(S(=O)(=O)N5CCC(Nc6ncc(C(F)(F)F)c(-c7cnn(CC(F)(F)F)c7)n6)CC5)c4)ccc23)C(=O)N1
• InChI: InChI=1S/C37H37F9N12O4S/c38-35(39,40)20-55-19-23(17-50-55)31-28(37(44,45)46)18-49-33(53-31)51-24-6-11-56(12-7-24)63(61,62)26-3-1-2-22(14-26)16-47-9-10-48-25-4-5-27-29(15-25)58(21-36(41,42)43)54-32(27)57-13-8-30(59)52-34(57)60/h1-5,14-15,17-19,24,47-48H,6-13,16,20-21H2,(H,49,51,53)(H,52,59,60)
• InChIKey: ACSIWCSYLKZNSN-UHFFFAOYSA-N
• XLogP: 5.75
• TPSA: 184.30 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	916.83
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,2,2-trifluoroethyl)-6-[2-[[3-[4-[[4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]methylamino]ethylamino]indazol-3-yl]-1,3-diazinane-2,4-dione?

The IUPAC name of 1-[1-(2,2,2-trifluoroethyl)-6-[2-[[3-[4-[[4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]methylamino]ethylamino]indazol-3-yl]-1,3-diazinane-2,4-dione (CID 170639214) is 1-[1-(2,2,2-trifluoroethyl)-6-[2-[[3-[4-[[4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]methylamino]ethylamino]indazol-3-yl]-1,3-diazinane-2,4-dione.

What is the SMILES notation for 1-[1-(2,2,2-trifluoroethyl)-6-[2-[[3-[4-[[4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]methylamino]ethylamino]indazol-3-yl]-1,3-diazinane-2,4-dione?

The canonical SMILES for 1-[1-(2,2,2-trifluoroethyl)-6-[2-[[3-[4-[[4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]methylamino]ethylamino]indazol-3-yl]-1,3-diazinane-2,4-dione is O=C1CCN(c2nn(CC(F)(F)F)c3cc(NCCNCc4cccc(S(=O)(=O)N5CCC(Nc6ncc(C(F)(F)F)c(-c7cnn(CC(F)(F)F)c7)n6)CC5)c4)ccc23)C(=O)N1.

What is the InChIKey of 1-[1-(2,2,2-trifluoroethyl)-6-[2-[[3-[4-[[4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]methylamino]ethylamino]indazol-3-yl]-1,3-diazinane-2,4-dione?

The InChIKey is ACSIWCSYLKZNSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H37F9N12O4S/c38-35(39,40)20-55-19-23(17-50-55)31-28(37(44,45)46)18-49-33(53-31)51-24-6-11-56(12-7-24)63(61,62)26-3-1-2-22(14-26)16-47-9-10-48-25-4-5-27-29(15-25)58(21-36(41,42)43)54-32(27)57-13-8-30(59)52-34(57)60/h1-5,14-15,17-19,24,47-48H,6-13,16,20-21H2,(H,49,51,53)(H,52,59,60).

What are the key properties of 1-[1-(2,2,2-trifluoroethyl)-6-[2-[[3-[4-[[4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]methylamino]ethylamino]indazol-3-yl]-1,3-diazinane-2,4-dione?

1-[1-(2,2,2-trifluoroethyl)-6-[2-[[3-[4-[[4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]methylamino]ethylamino]indazol-3-yl]-1,3-diazinane-2,4-dione has a molecular weight of 916.83 g/mol, XLogP of 5.75, 14 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-(2,2,2-trifluoroethyl)-6-[2-[[3-[4-[[4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]methylamino]ethylamino]indazol-3-yl]-1,3-diazinane-2,4-dione is sourced from PubChem (CID 170639214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).