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

C43H46F5N11O5S — CID 177155655

About 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

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 (PubChem CID 177155655) has the molecular formula C43H46F5N11O5S and a molecular weight of 923.97 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 177155655
• Molecular Formula: C43H46F5N11O5S
• Molecular Weight: 923.97 g/mol
• Exact Mass: 923.33
• IUPAC Name: 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
• SMILES: CC(Cc1cc(S(=O)(=O)N2CCC(Nc3ncc4cc(C(F)F)c(=O)n(C)c4n3)CC2)ccc1C#N)CN1CCC(c2ccc3c(N4CCC(=O)NC4=O)nn(CC(F)(F)F)c3c2)CC1
• InChI: InChI=1S/C43H46F5N11O5S/c1-25(23-56-12-7-26(8-13-56)27-4-6-33-35(20-27)59(24-43(46,47)48)54-39(33)58-16-11-36(60)52-42(58)62)17-29-18-32(5-3-28(29)21-49)65(63,64)57-14-9-31(10-15-57)51-41-50-22-30-19-34(37(44)45)40(61)55(2)38(30)53-41/h3-6,18-20,22,25-26,31,37H,7-17,23-24H2,1-2H3,(H,50,51,53)(H,52,60,62)
• InChIKey: QVQLLDFPPXIDAE-UHFFFAOYSA-N
• XLogP: 5.82
• TPSA: 191.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	923.97
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CC(Cc1cc(S(=O)(=O)N2CCC(Nc3ncc4cc(C(F)F)c(=O)n(C)c4n3)CC2)ccc1C#N)CN1CCC(c2ccc3c(N4CCC(=O)NC4=O)nn(CC(F)(F)F)c3c2)CC1.

What is the InChIKey of 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?

The InChIKey is QVQLLDFPPXIDAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H46F5N11O5S/c1-25(23-56-12-7-26(8-13-56)27-4-6-33-35(20-27)59(24-43(46,47)48)54-39(33)58-16-11-36(60)52-42(58)62)17-29-18-32(5-3-28(29)21-49)65(63,64)57-14-9-31(10-15-57)51-41-50-22-30-19-34(37(44)45)40(61)55(2)38(30)53-41/h3-6,18-20,22,25-26,31,37H,7-17,23-24H2,1-2H3,(H,50,51,53)(H,52,60,62).

What are the key properties of 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?

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 has a molecular weight of 923.97 g/mol, XLogP of 5.82, 12 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 177155655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).