1-[1-methyl-6-[4-[[1-[3-[4-[[4-[(1E)-1-(2,2,2-trifluoroethylamino)buta-1,3-dien-2-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]piperidin-4-yl]methyl]piperazin-1-yl]indazol-3-yl]-1,3-diazinane-2,4-dione

C44H52F6N12O4S — CID 170639625

About 1-[1-methyl-6-[4-[[1-[3-[4-[[4-[(1E)-1-(2,2,2-trifluoroethylamino)buta-1,3-dien-2-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]piperidin-4-yl]methyl]piperazin-1-yl]indazol-3-yl]-1,3-diazinane-2,4-dione

1-[1-methyl-6-[4-[[1-[3-[4-[[4-[(1E)-1-(2,2,2-trifluoroethylamino)buta-1,3-dien-2-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]piperidin-4-yl]methyl]piperazin-1-yl]indazol-3-yl]-1,3-diazinane-2,4-dione (PubChem CID 170639625) has the molecular formula C44H52F6N12O4S and a molecular weight of 959.03 g/mol. Its IUPAC name is 1-[1-methyl-6-[4-[[1-[3-[4-[[4-[(1E)-1-(2,2,2-trifluoroethylamino)buta-1,3-dien-2-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]piperidin-4-yl]methyl]piperazin-1-yl]indazol-3-yl]-1,3-diazinane-2,4-dione.

Molecular Properties

• Compound Name: 1-[1-methyl-6-[4-[[1-[3-[4-[[4-[(1E)-1-(2,2,2-trifluoroethylamino)buta-1,3-dien-2-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]piperidin-4-yl]methyl]piperazin-1-yl]indazol-3-yl]-1,3-diazinane-2,4-dione
• PubChem CID: 170639625
• Molecular Formula: C44H52F6N12O4S
• Molecular Weight: 959.03 g/mol
• Exact Mass: 958.39
• IUPAC Name: 1-[1-methyl-6-[4-[[1-[3-[4-[[4-[(1E)-1-(2,2,2-trifluoroethylamino)buta-1,3-dien-2-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]piperidin-4-yl]methyl]piperazin-1-yl]indazol-3-yl]-1,3-diazinane-2,4-dione
• SMILES: C=C/C(=C\NCC(F)(F)F)c1nc(NC2CCN(S(=O)(=O)c3cccc(N4CCC(CN5CCN(c6ccc7c(N8CCC(=O)NC8=O)nn(C)c7c6)CC5)CC4)c3)CC2)ncc1C(F)(F)F
• InChI: InChI=1S/C44H52F6N12O4S/c1-3-30(25-51-28-43(45,46)47)39-36(44(48,49)50)26-52-41(55-39)53-31-11-16-61(17-12-31)67(65,66)34-6-4-5-32(23-34)59-14-9-29(10-15-59)27-58-19-21-60(22-20-58)33-7-8-35-37(24-33)57(2)56-40(35)62-18-13-38(63)54-42(62)64/h3-8,23-26,29,31,51H,1,9-22,27-28H2,2H3,(H,52,53,55)(H,54,63,64)/b30-25+
• InChIKey: AELQEEHXJNIZAY-QCWLDUFUSA-N
• XLogP: 5.81
• TPSA: 164.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	959.03
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[1-methyl-6-[4-[[1-[3-[4-[[4-[(1E)-1-(2,2,2-trifluoroethylamino)buta-1,3-dien-2-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]piperidin-4-yl]methyl]piperazin-1-yl]indazol-3-yl]-1,3-diazinane-2,4-dione?

The IUPAC name of 1-[1-methyl-6-[4-[[1-[3-[4-[[4-[(1E)-1-(2,2,2-trifluoroethylamino)buta-1,3-dien-2-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]piperidin-4-yl]methyl]piperazin-1-yl]indazol-3-yl]-1,3-diazinane-2,4-dione (CID 170639625) is 1-[1-methyl-6-[4-[[1-[3-[4-[[4-[(1E)-1-(2,2,2-trifluoroethylamino)buta-1,3-dien-2-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]piperidin-4-yl]methyl]piperazin-1-yl]indazol-3-yl]-1,3-diazinane-2,4-dione.

What is the SMILES notation for 1-[1-methyl-6-[4-[[1-[3-[4-[[4-[(1E)-1-(2,2,2-trifluoroethylamino)buta-1,3-dien-2-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]piperidin-4-yl]methyl]piperazin-1-yl]indazol-3-yl]-1,3-diazinane-2,4-dione?

The canonical SMILES for 1-[1-methyl-6-[4-[[1-[3-[4-[[4-[(1E)-1-(2,2,2-trifluoroethylamino)buta-1,3-dien-2-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]piperidin-4-yl]methyl]piperazin-1-yl]indazol-3-yl]-1,3-diazinane-2,4-dione is C=C/C(=C\NCC(F)(F)F)c1nc(NC2CCN(S(=O)(=O)c3cccc(N4CCC(CN5CCN(c6ccc7c(N8CCC(=O)NC8=O)nn(C)c7c6)CC5)CC4)c3)CC2)ncc1C(F)(F)F.

What is the InChIKey of 1-[1-methyl-6-[4-[[1-[3-[4-[[4-[(1E)-1-(2,2,2-trifluoroethylamino)buta-1,3-dien-2-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]piperidin-4-yl]methyl]piperazin-1-yl]indazol-3-yl]-1,3-diazinane-2,4-dione?

The InChIKey is AELQEEHXJNIZAY-QCWLDUFUSA-N. The full InChI is InChI=1S/C44H52F6N12O4S/c1-3-30(25-51-28-43(45,46)47)39-36(44(48,49)50)26-52-41(55-39)53-31-11-16-61(17-12-31)67(65,66)34-6-4-5-32(23-34)59-14-9-29(10-15-59)27-58-19-21-60(22-20-58)33-7-8-35-37(24-33)57(2)56-40(35)62-18-13-38(63)54-42(62)64/h3-8,23-26,29,31,51H,1,9-22,27-28H2,2H3,(H,52,53,55)(H,54,63,64)/b30-25+.

What are the key properties of 1-[1-methyl-6-[4-[[1-[3-[4-[[4-[(1E)-1-(2,2,2-trifluoroethylamino)buta-1,3-dien-2-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]piperidin-4-yl]methyl]piperazin-1-yl]indazol-3-yl]-1,3-diazinane-2,4-dione?

1-[1-methyl-6-[4-[[1-[3-[4-[[4-[(1E)-1-(2,2,2-trifluoroethylamino)buta-1,3-dien-2-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]piperidin-4-yl]methyl]piperazin-1-yl]indazol-3-yl]-1,3-diazinane-2,4-dione has a molecular weight of 959.03 g/mol, XLogP of 5.81, 13 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-methyl-6-[4-[[1-[3-[4-[[4-[(1E)-1-(2,2,2-trifluoroethylamino)buta-1,3-dien-2-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]piperidin-4-yl]methyl]piperazin-1-yl]indazol-3-yl]-1,3-diazinane-2,4-dione is sourced from PubChem (CID 170639625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).