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

C36H39F6N9O5S — CID 178004492

IUPAC1-[6-[1-[[3-[4-[[4-methoxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]methyl]piperidin-4-yl]-1-(2,2,2-trifluoroethyl)indazol-3-yl]-1,3-diazinane-2,4-dione
SMILESCOc1nc(NC2CCN(S(=O)(=O)c3cccc(CN4CCC(c5ccc6c(N7CCC(=O)NC7=O)nn(CC(F)(F)F)c6c5)CC4)c3)CC2)ncc1C(F)(F)F
InChIInChI=1S/C36H39F6N9O5S/c1-56-32-28(36(40,41)42)19-43-33(46-32)44-25-9-14-49(15-10-25)57(54,55)26-4-2-3-22(17-26)20-48-12-7-23(8-13-48)24-5-6-27-29(18-24)51(21-35(37,38)39)47-31(27)50-16-11-30(52)45-34(50)53/h2-6,17-19,23,25H,7-16,20-21H2,1H3,(H,43,44,46)(H,45,52,53)
InChIKeyNEDHQUSRAOGUCJ-UHFFFAOYSA-N
MW823.82 g/mol
LogP5.51
Rot. Bonds10

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

1-[6-[1-[[3-[4-[[4-methoxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]methyl]piperidin-4-yl]-1-(2,2,2-trifluoroethyl)indazol-3-yl]-1,3-diazinane-2,4-dione (PubChem CID 178004492) has the molecular formula C36H39F6N9O5S and a molecular weight of 823.82 g/mol. Its IUPAC name is 1-[6-[1-[[3-[4-[[4-methoxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]methyl]piperidin-4-yl]-1-(2,2,2-trifluoroethyl)indazol-3-yl]-1,3-diazinane-2,4-dione.

Molecular Properties

Compound Name1-[6-[1-[[3-[4-[[4-methoxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]methyl]piperidin-4-yl]-1-(2,2,2-trifluoroethyl)indazol-3-yl]-1,3-diazinane-2,4-dione
PubChem CID178004492
Molecular FormulaC36H39F6N9O5S
Molecular Weight823.82 g/mol
Exact Mass823.27
IUPAC Name1-[6-[1-[[3-[4-[[4-methoxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]methyl]piperidin-4-yl]-1-(2,2,2-trifluoroethyl)indazol-3-yl]-1,3-diazinane-2,4-dione
SMILESCOc1nc(NC2CCN(S(=O)(=O)c3cccc(CN4CCC(c5ccc6c(N7CCC(=O)NC7=O)nn(CC(F)(F)F)c6c5)CC4)c3)CC2)ncc1C(F)(F)F
InChIInChI=1S/C36H39F6N9O5S/c1-56-32-28(36(40,41)42)19-43-33(46-32)44-25-9-14-49(15-10-25)57(54,55)26-4-2-3-22(17-26)20-48-12-7-23(8-13-48)24-5-6-27-29(18-24)51(21-35(37,38)39)47-31(27)50-16-11-30(52)45-34(50)53/h2-6,17-19,23,25H,7-16,20-21H2,1H3,(H,43,44,46)(H,45,52,53)
InChIKeyNEDHQUSRAOGUCJ-UHFFFAOYSA-N
XLogP5.51
TPSA154.89 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500823.82
LogP ≤ 55.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 1-[6-[1-[[3-[4-[[4-methoxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]methyl]piperidin-4-yl]-1-(2,2,2-trifluoroethyl)indazol-3-yl]-1,3-diazinane-2,4-dione with MolForge

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Related Compounds

1-[6-[1-[(E)-3-[3-[4-[[4-methoxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]prop-2-enyl]piperidin-4-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione
CID 178004317
1-[1-methyl-5-[1-[[3-[4-[[4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]methyl]piperidin-4-yl]indazol-3-yl]-1,3-diazinane-2,4-dione
CID 177378753
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
1-[6-[1-[[3-[4-[(5-chloro-4-methoxypyrimidin-2-yl)amino]piperidin-1-yl]sulfonylphenyl]methyl]-3,3-difluoropiperidin-4-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione
CID 178004394
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
1-[1-methyl-6-[4-[[4-[3-[4-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]piperidin-1-yl]methyl]cyclohexyl]indazol-3-yl]-1,3-diazinane-2,4-dione
CID 171565712
4-[4-[[6-(difluoromethyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]piperidin-1-yl]sulfonyl-2-[3-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-(2,2,2-trifluoroethyl)indazol-6-yl]piperidin-1-yl]-2-methylpropyl]benzonitrile
CID 177155655
1-[6-[1-[[4-[3-[4-[(5-chloropyrimidin-2-yl)amino]piperidin-1-yl]sulfonyl-5-fluorophenyl]phenyl]methyl]piperidin-4-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione
CID 177057020
1-[7-chloro-6-[1-[[3-[4-[(5-chloropyrimidin-2-yl)amino]piperidin-1-yl]sulfonylphenyl]methyl]piperidin-4-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione
CID 171565728
1-[1-methyl-6-[1-[3-[1-[4-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylpiperidin-4-yl]propyl]piperidin-4-yl]indazol-3-yl]-1,3-diazinane-2,4-dione
CID 171565744
1-[6-[1-[[3-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]methyl]piperidin-4-yl]-5-fluoro-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione
CID 171565595
2-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]ethoxy]-4-[4-[[8-methyl-7-oxo-6-(trifluoromethyl)pyrido[2,3-d]pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylbenzonitrile
CID 177155632

Frequently Asked Questions

What is the IUPAC name of 1-[6-[1-[[3-[4-[[4-methoxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]methyl]piperidin-4-yl]-1-(2,2,2-trifluoroethyl)indazol-3-yl]-1,3-diazinane-2,4-dione?
The IUPAC name of 1-[6-[1-[[3-[4-[[4-methoxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]methyl]piperidin-4-yl]-1-(2,2,2-trifluoroethyl)indazol-3-yl]-1,3-diazinane-2,4-dione (CID 178004492) is 1-[6-[1-[[3-[4-[[4-methoxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]methyl]piperidin-4-yl]-1-(2,2,2-trifluoroethyl)indazol-3-yl]-1,3-diazinane-2,4-dione.
What is the SMILES notation for 1-[6-[1-[[3-[4-[[4-methoxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]methyl]piperidin-4-yl]-1-(2,2,2-trifluoroethyl)indazol-3-yl]-1,3-diazinane-2,4-dione?
The canonical SMILES for 1-[6-[1-[[3-[4-[[4-methoxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]methyl]piperidin-4-yl]-1-(2,2,2-trifluoroethyl)indazol-3-yl]-1,3-diazinane-2,4-dione is COc1nc(NC2CCN(S(=O)(=O)c3cccc(CN4CCC(c5ccc6c(N7CCC(=O)NC7=O)nn(CC(F)(F)F)c6c5)CC4)c3)CC2)ncc1C(F)(F)F.
What is the InChIKey of 1-[6-[1-[[3-[4-[[4-methoxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]methyl]piperidin-4-yl]-1-(2,2,2-trifluoroethyl)indazol-3-yl]-1,3-diazinane-2,4-dione?
The InChIKey is NEDHQUSRAOGUCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39F6N9O5S/c1-56-32-28(36(40,41)42)19-43-33(46-32)44-25-9-14-49(15-10-25)57(54,55)26-4-2-3-22(17-26)20-48-12-7-23(8-13-48)24-5-6-27-29(18-24)51(21-35(37,38)39)47-31(27)50-16-11-30(52)45-34(50)53/h2-6,17-19,23,25H,7-16,20-21H2,1H3,(H,43,44,46)(H,45,52,53).
What are the key properties of 1-[6-[1-[[3-[4-[[4-methoxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]methyl]piperidin-4-yl]-1-(2,2,2-trifluoroethyl)indazol-3-yl]-1,3-diazinane-2,4-dione?
1-[6-[1-[[3-[4-[[4-methoxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]methyl]piperidin-4-yl]-1-(2,2,2-trifluoroethyl)indazol-3-yl]-1,3-diazinane-2,4-dione has a molecular weight of 823.82 g/mol, XLogP of 5.51, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[1-[[3-[4-[[4-methoxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]methyl]piperidin-4-yl]-1-(2,2,2-trifluoroethyl)indazol-3-yl]-1,3-diazinane-2,4-dione is sourced from PubChem (CID 178004492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).