1-[1-methyl-6-[4-[[1-[3-[4-[[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

C38H46F3N11O4S — CID 171565478

IUPAC1-[1-methyl-6-[4-[[1-[3-[4-[[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
SMILESCn1nc(N2CCC(=O)NC2=O)c2ccc(N3CCN(CC4CCN(c5cccc(S(=O)(=O)N6CCC(Nc7ncc(C(F)(F)F)cn7)CC6)c5)CC4)CC3)cc21
InChIInChI=1S/C38H46F3N11O4S/c1-47-33-22-30(5-6-32(33)35(46-47)52-16-11-34(53)45-37(52)54)50-19-17-48(18-20-50)25-26-7-12-49(13-8-26)29-3-2-4-31(21-29)57(55,56)51-14-9-28(10-15-51)44-36-42-23-27(24-43-36)38(39,40)41/h2-6,21-24,26,28H,7-20,25H2,1H3,(H,42,43,44)(H,45,53,54)
InChIKeyFLWOGWWXYTXMGQ-UHFFFAOYSA-N
MW809.92 g/mol
LogP4.13
Rot. Bonds9

About 1-[1-methyl-6-[4-[[1-[3-[4-[[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-[[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 171565478) has the molecular formula C38H46F3N11O4S and a molecular weight of 809.92 g/mol. Its IUPAC name is 1-[1-methyl-6-[4-[[1-[3-[4-[[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 Name1-[1-methyl-6-[4-[[1-[3-[4-[[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 CID171565478
Molecular FormulaC38H46F3N11O4S
Molecular Weight809.92 g/mol
Exact Mass809.34
IUPAC Name1-[1-methyl-6-[4-[[1-[3-[4-[[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
SMILESCn1nc(N2CCC(=O)NC2=O)c2ccc(N3CCN(CC4CCN(c5cccc(S(=O)(=O)N6CCC(Nc7ncc(C(F)(F)F)cn7)CC6)c5)CC4)CC3)cc21
InChIInChI=1S/C38H46F3N11O4S/c1-47-33-22-30(5-6-32(33)35(46-47)52-16-11-34(53)45-37(52)54)50-19-17-48(18-20-50)25-26-7-12-49(13-8-26)29-3-2-4-31(21-29)57(55,56)51-14-9-28(10-15-51)44-36-42-23-27(24-43-36)38(39,40)41/h2-6,21-24,26,28H,7-20,25H2,1H3,(H,42,43,44)(H,45,53,54)
InChIKeyFLWOGWWXYTXMGQ-UHFFFAOYSA-N
XLogP4.13
TPSA152.14 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500809.92
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze 1-[1-methyl-6-[4-[[1-[3-[4-[[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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[1-methyl-6-[4-[[1-[3-[4-[[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-[[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 171565478) is 1-[1-methyl-6-[4-[[1-[3-[4-[[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-[[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-[[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 Cn1nc(N2CCC(=O)NC2=O)c2ccc(N3CCN(CC4CCN(c5cccc(S(=O)(=O)N6CCC(Nc7ncc(C(F)(F)F)cn7)CC6)c5)CC4)CC3)cc21.
What is the InChIKey of 1-[1-methyl-6-[4-[[1-[3-[4-[[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 FLWOGWWXYTXMGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H46F3N11O4S/c1-47-33-22-30(5-6-32(33)35(46-47)52-16-11-34(53)45-37(52)54)50-19-17-48(18-20-50)25-26-7-12-49(13-8-26)29-3-2-4-31(21-29)57(55,56)51-14-9-28(10-15-51)44-36-42-23-27(24-43-36)38(39,40)41/h2-6,21-24,26,28H,7-20,25H2,1H3,(H,42,43,44)(H,45,53,54).
What are the key properties of 1-[1-methyl-6-[4-[[1-[3-[4-[[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-[[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 809.92 g/mol, XLogP of 4.13, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-methyl-6-[4-[[1-[3-[4-[[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 171565478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).