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

C40H43F6N11O4S — CID 170639322

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

1-[1-methyl-6-[1-[2-[3-[4-[[4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]ethyl]piperidin-4-yl]indazol-3-yl]-1,3-diazinane-2,4-dione (PubChem CID 170639322) has the molecular formula C40H43F6N11O4S and a molecular weight of 887.91 g/mol. Its IUPAC name is 1-[1-methyl-6-[1-[2-[3-[4-[[4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]ethyl]piperidin-4-yl]indazol-3-yl]-1,3-diazinane-2,4-dione.

Molecular Properties

• Compound Name: 1-[1-methyl-6-[1-[2-[3-[4-[[4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]ethyl]piperidin-4-yl]indazol-3-yl]-1,3-diazinane-2,4-dione
• PubChem CID: 170639322
• Molecular Formula: C40H43F6N11O4S
• Molecular Weight: 887.91 g/mol
• Exact Mass: 887.31
• IUPAC Name: 1-[1-methyl-6-[1-[2-[3-[4-[[4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]ethyl]piperidin-4-yl]indazol-3-yl]-1,3-diazinane-2,4-dione
• SMILES: Cn1nc(N2CCC(=O)NC2=O)c2ccc(C3CCN(CCc4cccc(S(=O)(=O)N5CCC(Nc6ncc(C(F)(F)F)c(-c7cnn(CC(F)(F)F)c7)n6)CC5)c4)CC3)cc21
• InChI: InChI=1S/C40H43F6N11O4S/c1-53-33-20-27(5-6-31(33)36(52-53)57-18-12-34(58)50-38(57)59)26-8-14-54(15-9-26)13-7-25-3-2-4-30(19-25)62(60,61)56-16-10-29(11-17-56)49-37-47-22-32(40(44,45)46)35(51-37)28-21-48-55(23-28)24-39(41,42)43/h2-6,19-23,26,29H,7-18,24H2,1H3,(H,47,49,51)(H,50,58,59)
• InChIKey: VHAOGCMGFICWGV-UHFFFAOYSA-N
• XLogP: 5.94
• TPSA: 163.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	887.91
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

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

The IUPAC name of 1-[1-methyl-6-[1-[2-[3-[4-[[4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]ethyl]piperidin-4-yl]indazol-3-yl]-1,3-diazinane-2,4-dione (CID 170639322) is 1-[1-methyl-6-[1-[2-[3-[4-[[4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]ethyl]piperidin-4-yl]indazol-3-yl]-1,3-diazinane-2,4-dione.

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

The canonical SMILES for 1-[1-methyl-6-[1-[2-[3-[4-[[4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]ethyl]piperidin-4-yl]indazol-3-yl]-1,3-diazinane-2,4-dione is Cn1nc(N2CCC(=O)NC2=O)c2ccc(C3CCN(CCc4cccc(S(=O)(=O)N5CCC(Nc6ncc(C(F)(F)F)c(-c7cnn(CC(F)(F)F)c7)n6)CC5)c4)CC3)cc21.

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

The InChIKey is VHAOGCMGFICWGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H43F6N11O4S/c1-53-33-20-27(5-6-31(33)36(52-53)57-18-12-34(58)50-38(57)59)26-8-14-54(15-9-26)13-7-25-3-2-4-30(19-25)62(60,61)56-16-10-29(11-17-56)49-37-47-22-32(40(44,45)46)35(51-37)28-21-48-55(23-28)24-39(41,42)43/h2-6,19-23,26,29H,7-18,24H2,1H3,(H,47,49,51)(H,50,58,59).

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

1-[1-methyl-6-[1-[2-[3-[4-[[4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]ethyl]piperidin-4-yl]indazol-3-yl]-1,3-diazinane-2,4-dione has a molecular weight of 887.91 g/mol, XLogP of 5.94, 11 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-methyl-6-[1-[2-[3-[4-[[4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]ethyl]piperidin-4-yl]indazol-3-yl]-1,3-diazinane-2,4-dione is sourced from PubChem (CID 170639322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).