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

C37H37F3N10O4S — CID 177367622

About 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

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 (PubChem CID 177367622) has the molecular formula C37H37F3N10O4S and a molecular weight of 774.83 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 177367622
• Molecular Formula: C37H37F3N10O4S
• Molecular Weight: 774.83 g/mol
• Exact Mass: 774.27
• IUPAC Name: 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
• SMILES: Cn1nc(N2CCC(=O)NC2=O)c2ccc(C3CCN(CC#Cc4cc(S(=O)(=O)N5CCC(Nc6ncc(C(F)(F)F)cn6)CC5)ccc4C#N)CC3)cc21
• InChI: InChI=1S/C37H37F3N10O4S/c1-47-32-20-26(5-7-31(32)34(46-47)50-18-12-33(51)45-36(50)52)24-8-14-48(15-9-24)13-2-3-25-19-30(6-4-27(25)21-41)55(53,54)49-16-10-29(11-17-49)44-35-42-22-28(23-43-35)37(38,39)40/h4-7,19-20,22-24,29H,8-18H2,1H3,(H,42,43,44)(H,45,51,52)
• InChIKey: RYCOWVUHVZDGKU-UHFFFAOYSA-N
• XLogP: 4.20
• TPSA: 169.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	774.83
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is Cn1nc(N2CCC(=O)NC2=O)c2ccc(C3CCN(CC#Cc4cc(S(=O)(=O)N5CCC(Nc6ncc(C(F)(F)F)cn6)CC5)ccc4C#N)CC3)cc21.

What is the InChIKey of 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?

The InChIKey is RYCOWVUHVZDGKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H37F3N10O4S/c1-47-32-20-26(5-7-31(32)34(46-47)50-18-12-33(51)45-36(50)52)24-8-14-48(15-9-24)13-2-3-25-19-30(6-4-27(25)21-41)55(53,54)49-16-10-29(11-17-49)44-35-42-22-28(23-43-35)37(38,39)40/h4-7,19-20,22-24,29H,8-18H2,1H3,(H,42,43,44)(H,45,51,52).

What are the key properties of 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?

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 has a molecular weight of 774.83 g/mol, XLogP of 4.20, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 177367622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).