2-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]butoxy]-4-[4-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylbenzonitrile

C38H43F3N10O5S — CID 177048488

IUPAC2-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]butoxy]-4-[4-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylbenzonitrile
SMILESCCC(COc1cc(S(=O)(=O)N2CCC(Nc3ncc(C(F)(F)F)cn3)CC2)ccc1C#N)N1CCC(c2ccc3c(N4CCC(=O)NC4=O)nn(C)c3c2)CC1
InChIInChI=1S/C38H43F3N10O5S/c1-3-29(49-13-8-24(9-14-49)25-5-7-31-32(18-25)48(2)47-35(31)51-17-12-34(52)46-37(51)53)23-56-33-19-30(6-4-26(33)20-42)57(54,55)50-15-10-28(11-16-50)45-36-43-21-27(22-44-36)38(39,40)41/h4-7,18-19,21-22,24,28-29H,3,8-17,23H2,1-2H3,(H,43,44,45)(H,46,52,53)
InChIKeyFSNZRHVPGPLBDS-UHFFFAOYSA-N
MW808.89 g/mol
LogP5.00
Rot. Bonds11

About 2-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]butoxy]-4-[4-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylbenzonitrile

2-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]butoxy]-4-[4-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylbenzonitrile (PubChem CID 177048488) has the molecular formula C38H43F3N10O5S and a molecular weight of 808.89 g/mol. Its IUPAC name is 2-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]butoxy]-4-[4-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylbenzonitrile.

Molecular Properties

Compound Name2-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]butoxy]-4-[4-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylbenzonitrile
PubChem CID177048488
Molecular FormulaC38H43F3N10O5S
Molecular Weight808.89 g/mol
Exact Mass808.31
IUPAC Name2-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]butoxy]-4-[4-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylbenzonitrile
SMILESCCC(COc1cc(S(=O)(=O)N2CCC(Nc3ncc(C(F)(F)F)cn3)CC2)ccc1C#N)N1CCC(c2ccc3c(N4CCC(=O)NC4=O)nn(C)c3c2)CC1
InChIInChI=1S/C38H43F3N10O5S/c1-3-29(49-13-8-24(9-14-49)25-5-7-31-32(18-25)48(2)47-35(31)51-17-12-34(52)46-37(51)53)23-56-33-19-30(6-4-26(33)20-42)57(54,55)50-15-10-28(11-16-50)45-36-43-21-27(22-44-36)38(39,40)41/h4-7,18-19,21-22,24,28-29H,3,8-17,23H2,1-2H3,(H,43,44,45)(H,46,52,53)
InChIKeyFSNZRHVPGPLBDS-UHFFFAOYSA-N
XLogP5.00
TPSA178.68 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500808.89
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze 2-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]butoxy]-4-[4-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylbenzonitrile with MolForge

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Related Compounds

2-[3-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]prop-1-ynyl]-4-[4-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylbenzonitrile
CID 177367622
2-[[(2R)-1-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]propan-2-yl]amino]-4-[4-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylbenzonitrile
CID 177048503
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
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-oxopyrido[2,3-d]pyrimidin-2-yl)amino]piperidin-1-yl]sulfonylbenzonitrile
CID 177155664
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
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
4-[4-[(1-cyclopropylpyrazolo[3,4-d]pyrimidin-6-yl)amino]piperidin-1-yl]sulfonyl-2-[3-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]prop-1-ynyl]benzonitrile
CID 178004935
2-[3-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]-3-methylbut-1-ynyl]-4-[4-[(1-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-yl)amino]piperidin-1-yl]sulfonylbenzonitrile
CID 178004880
4-[4-[(1-cyclopropylpyrazolo[3,4-d]pyrimidin-6-yl)amino]piperidin-1-yl]sulfonyl-2-[(E)-3-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]-2-methylprop-1-enyl]benzonitrile
CID 178004875
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-[1-methyl-6-[1-[[1-[3-[4-[(5-propan-2-yloxypyrimidin-2-yl)amino]piperidin-1-yl]sulfonylphenyl]piperidin-4-yl]methyl]piperidin-4-yl]indazol-3-yl]-1,3-diazinane-2,4-dione
CID 171565599
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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]butoxy]-4-[4-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylbenzonitrile?
The IUPAC name of 2-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]butoxy]-4-[4-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylbenzonitrile (CID 177048488) is 2-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]butoxy]-4-[4-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylbenzonitrile.
What is the SMILES notation for 2-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]butoxy]-4-[4-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylbenzonitrile?
The canonical SMILES for 2-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]butoxy]-4-[4-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylbenzonitrile is CCC(COc1cc(S(=O)(=O)N2CCC(Nc3ncc(C(F)(F)F)cn3)CC2)ccc1C#N)N1CCC(c2ccc3c(N4CCC(=O)NC4=O)nn(C)c3c2)CC1.
What is the InChIKey of 2-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]butoxy]-4-[4-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylbenzonitrile?
The InChIKey is FSNZRHVPGPLBDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H43F3N10O5S/c1-3-29(49-13-8-24(9-14-49)25-5-7-31-32(18-25)48(2)47-35(31)51-17-12-34(52)46-37(51)53)23-56-33-19-30(6-4-26(33)20-42)57(54,55)50-15-10-28(11-16-50)45-36-43-21-27(22-44-36)38(39,40)41/h4-7,18-19,21-22,24,28-29H,3,8-17,23H2,1-2H3,(H,43,44,45)(H,46,52,53).
What are the key properties of 2-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]butoxy]-4-[4-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylbenzonitrile?
2-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]butoxy]-4-[4-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylbenzonitrile has a molecular weight of 808.89 g/mol, XLogP of 5.00, 11 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]butoxy]-4-[4-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylbenzonitrile is sourced from PubChem (CID 177048488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).