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

C40H42F3N11O6S — CID 177155632

About 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

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 (PubChem CID 177155632) has the molecular formula C40H42F3N11O6S and a molecular weight of 861.91 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]ethoxy]-4-[4-[[8-methyl-7-oxo-6-(trifluoromethyl)pyrido[2,3-d]pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylbenzonitrile.

Molecular Properties

• Compound Name: 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
• PubChem CID: 177155632
• Molecular Formula: C40H42F3N11O6S
• Molecular Weight: 861.91 g/mol
• Exact Mass: 861.30
• IUPAC Name: 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
• SMILES: Cn1nc(N2CCC(=O)NC2=O)c2ccc(C3CCN(CCOc4cc(S(=O)(=O)N5CCC(Nc6ncc7cc(C(F)(F)F)c(=O)n(C)c7n6)CC5)ccc4C#N)CC3)cc21
• InChI: InChI=1S/C40H42F3N11O6S/c1-50-35-27(19-31(37(50)56)40(41,42)43)23-45-38(48-35)46-28-9-14-53(15-10-28)61(58,59)29-5-3-26(22-44)33(21-29)60-18-17-52-12-7-24(8-13-52)25-4-6-30-32(20-25)51(2)49-36(30)54-16-11-34(55)47-39(54)57/h3-6,19-21,23-24,28H,7-18H2,1-2H3,(H,45,46,48)(H,47,55,57)
• InChIKey: VKJJDXSBYVHIJA-UHFFFAOYSA-N
• XLogP: 4.08
• TPSA: 200.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	861.91
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

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]ethoxy]-4-[4-[[8-methyl-7-oxo-6-(trifluoromethyl)pyrido[2,3-d]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]ethoxy]-4-[4-[[8-methyl-7-oxo-6-(trifluoromethyl)pyrido[2,3-d]pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylbenzonitrile (CID 177155632) is 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.

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]ethoxy]-4-[4-[[8-methyl-7-oxo-6-(trifluoromethyl)pyrido[2,3-d]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]ethoxy]-4-[4-[[8-methyl-7-oxo-6-(trifluoromethyl)pyrido[2,3-d]pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylbenzonitrile is Cn1nc(N2CCC(=O)NC2=O)c2ccc(C3CCN(CCOc4cc(S(=O)(=O)N5CCC(Nc6ncc7cc(C(F)(F)F)c(=O)n(C)c7n6)CC5)ccc4C#N)CC3)cc21.

What is the InChIKey of 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?

The InChIKey is VKJJDXSBYVHIJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H42F3N11O6S/c1-50-35-27(19-31(37(50)56)40(41,42)43)23-45-38(48-35)46-28-9-14-53(15-10-28)61(58,59)29-5-3-26(22-44)33(21-29)60-18-17-52-12-7-24(8-13-52)25-4-6-30-32(20-25)51(2)49-36(30)54-16-11-34(55)47-39(54)57/h3-6,19-21,23-24,28H,7-18H2,1-2H3,(H,45,46,48)(H,47,55,57).

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]ethoxy]-4-[4-[[8-methyl-7-oxo-6-(trifluoromethyl)pyrido[2,3-d]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]ethoxy]-4-[4-[[8-methyl-7-oxo-6-(trifluoromethyl)pyrido[2,3-d]pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylbenzonitrile has a molecular weight of 861.91 g/mol, XLogP of 4.08, 10 rotatable bonds, 2 hydrogen bond donors, and 14 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]ethoxy]-4-[4-[[8-methyl-7-oxo-6-(trifluoromethyl)pyrido[2,3-d]pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylbenzonitrile is sourced from PubChem (CID 177155632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).