3-[1-methyl-6-[1-[[2-[3-[4-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfinylphenyl]pyrimidin-5-yl]methyl]piperidin-4-yl]indol-3-yl]piperidine-2,6-dione

C40H42F3N9O3S — CID 177057140

About 3-[1-methyl-6-[1-[[2-[3-[4-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfinylphenyl]pyrimidin-5-yl]methyl]piperidin-4-yl]indol-3-yl]piperidine-2,6-dione

3-[1-methyl-6-[1-[[2-[3-[4-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfinylphenyl]pyrimidin-5-yl]methyl]piperidin-4-yl]indol-3-yl]piperidine-2,6-dione (PubChem CID 177057140) has the molecular formula C40H42F3N9O3S and a molecular weight of 785.90 g/mol. Its IUPAC name is 3-[1-methyl-6-[1-[[2-[3-[4-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfinylphenyl]pyrimidin-5-yl]methyl]piperidin-4-yl]indol-3-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[1-methyl-6-[1-[[2-[3-[4-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfinylphenyl]pyrimidin-5-yl]methyl]piperidin-4-yl]indol-3-yl]piperidine-2,6-dione
• PubChem CID: 177057140
• Molecular Formula: C40H42F3N9O3S
• Molecular Weight: 785.90 g/mol
• Exact Mass: 785.31
• IUPAC Name: 3-[1-methyl-6-[1-[[2-[3-[4-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfinylphenyl]pyrimidin-5-yl]methyl]piperidin-4-yl]indol-3-yl]piperidine-2,6-dione
• SMILES: Cn1cc(C2CCC(=O)NC2=O)c2ccc(C3CCN(Cc4cnc(-c5cccc(S(=O)N6CCC(Nc7ncc(C(F)(F)F)cn7)CC6)c5)nc4)CC3)cc21
• InChI: InChI=1S/C40H42F3N9O3S/c1-50-24-34(33-7-8-36(53)49-38(33)54)32-6-5-27(18-35(32)50)26-9-13-51(14-10-26)23-25-19-44-37(45-20-25)28-3-2-4-31(17-28)56(55)52-15-11-30(12-16-52)48-39-46-21-29(22-47-39)40(41,42)43/h2-6,17-22,24,26,30,33H,7-16,23H2,1H3,(H,46,47,48)(H,49,53,54)
• InChIKey: QMFDOGVHLZKCRP-UHFFFAOYSA-N
• XLogP: 5.94
• TPSA: 138.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	785.90
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[1-methyl-6-[1-[[2-[3-[4-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfinylphenyl]pyrimidin-5-yl]methyl]piperidin-4-yl]indol-3-yl]piperidine-2,6-dione?

The IUPAC name of 3-[1-methyl-6-[1-[[2-[3-[4-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfinylphenyl]pyrimidin-5-yl]methyl]piperidin-4-yl]indol-3-yl]piperidine-2,6-dione (CID 177057140) is 3-[1-methyl-6-[1-[[2-[3-[4-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfinylphenyl]pyrimidin-5-yl]methyl]piperidin-4-yl]indol-3-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[1-methyl-6-[1-[[2-[3-[4-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfinylphenyl]pyrimidin-5-yl]methyl]piperidin-4-yl]indol-3-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[1-methyl-6-[1-[[2-[3-[4-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfinylphenyl]pyrimidin-5-yl]methyl]piperidin-4-yl]indol-3-yl]piperidine-2,6-dione is Cn1cc(C2CCC(=O)NC2=O)c2ccc(C3CCN(Cc4cnc(-c5cccc(S(=O)N6CCC(Nc7ncc(C(F)(F)F)cn7)CC6)c5)nc4)CC3)cc21.

What is the InChIKey of 3-[1-methyl-6-[1-[[2-[3-[4-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfinylphenyl]pyrimidin-5-yl]methyl]piperidin-4-yl]indol-3-yl]piperidine-2,6-dione?

The InChIKey is QMFDOGVHLZKCRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H42F3N9O3S/c1-50-24-34(33-7-8-36(53)49-38(33)54)32-6-5-27(18-35(32)50)26-9-13-51(14-10-26)23-25-19-44-37(45-20-25)28-3-2-4-31(17-28)56(55)52-15-11-30(12-16-52)48-39-46-21-29(22-47-39)40(41,42)43/h2-6,17-22,24,26,30,33H,7-16,23H2,1H3,(H,46,47,48)(H,49,53,54).

What are the key properties of 3-[1-methyl-6-[1-[[2-[3-[4-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfinylphenyl]pyrimidin-5-yl]methyl]piperidin-4-yl]indol-3-yl]piperidine-2,6-dione?

3-[1-methyl-6-[1-[[2-[3-[4-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfinylphenyl]pyrimidin-5-yl]methyl]piperidin-4-yl]indol-3-yl]piperidine-2,6-dione has a molecular weight of 785.90 g/mol, XLogP of 5.94, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-methyl-6-[1-[[2-[3-[4-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfinylphenyl]pyrimidin-5-yl]methyl]piperidin-4-yl]indol-3-yl]piperidine-2,6-dione is sourced from PubChem (CID 177057140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).