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

C37H42F3N11O4S — CID 177048503

About 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

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 (PubChem CID 177048503) has the molecular formula C37H42F3N11O4S and a molecular weight of 793.88 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 177048503
• Molecular Formula: C37H42F3N11O4S
• Molecular Weight: 793.88 g/mol
• Exact Mass: 793.31
• IUPAC Name: 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
• SMILES: C[C@H](CN1CCC(c2ccc3c(N4CCC(=O)NC4=O)nn(C)c3c2)CC1)Nc1cc(S(=O)(=O)N2CCC(Nc3ncc(C(F)(F)F)cn3)CC2)ccc1C#N
• InChI: InChI=1S/C37H42F3N11O4S/c1-23(22-49-12-7-24(8-13-49)25-4-6-30-32(17-25)48(2)47-34(30)51-16-11-33(52)46-36(51)53)44-31-18-29(5-3-26(31)19-41)56(54,55)50-14-9-28(10-15-50)45-35-42-20-27(21-43-35)37(38,39)40/h3-6,17-18,20-21,23-24,28,44H,7-16,22H2,1-2H3,(H,42,43,45)(H,46,52,53)/t23-/m1/s1
• InChIKey: HDOHSIOYPRELTI-HSZRJFAPSA-N
• XLogP: 4.65
• TPSA: 181.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	793.88
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is C[C@H](CN1CCC(c2ccc3c(N4CCC(=O)NC4=O)nn(C)c3c2)CC1)Nc1cc(S(=O)(=O)N2CCC(Nc3ncc(C(F)(F)F)cn3)CC2)ccc1C#N.

What is the InChIKey of 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?

The InChIKey is HDOHSIOYPRELTI-HSZRJFAPSA-N. The full InChI is InChI=1S/C37H42F3N11O4S/c1-23(22-49-12-7-24(8-13-49)25-4-6-30-32(17-25)48(2)47-34(30)51-16-11-33(52)46-36(51)53)44-31-18-29(5-3-26(31)19-41)56(54,55)50-14-9-28(10-15-50)45-35-42-20-27(21-43-35)37(38,39)40/h3-6,17-18,20-21,23-24,28,44H,7-16,22H2,1-2H3,(H,42,43,45)(H,46,52,53)/t23-/m1/s1.

What are the key properties of 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?

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 has a molecular weight of 793.88 g/mol, XLogP of 4.65, 10 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 177048503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).