3-[6-[1-[[2-fluoro-4-[3-[4-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]phenyl]methyl]piperidin-4-yl]-1-methylindol-3-yl]piperidine-2,6-dione

C42H43F4N7O4S — CID 177057192

IUPAC3-[6-[1-[[2-fluoro-4-[3-[4-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]phenyl]methyl]piperidin-4-yl]-1-methylindol-3-yl]piperidine-2,6-dione
SMILESCn1cc(C2CCC(=O)NC2=O)c2ccc(C3CCN(Cc4ccc(-c5cccc(S(=O)(=O)N6CCC(Nc7ncc(C(F)(F)F)cn7)CC6)c5)cc4F)CC3)cc21
InChIInChI=1S/C42H43F4N7O4S/c1-51-25-36(35-9-10-39(54)50-40(35)55)34-8-7-29(21-38(34)51)26-11-15-52(16-12-26)24-30-6-5-28(20-37(30)43)27-3-2-4-33(19-27)58(56,57)53-17-13-32(14-18-53)49-41-47-22-31(23-48-41)42(44,45)46/h2-8,19-23,25-26,32,35H,9-18,24H2,1H3,(H,47,48,49)(H,50,54,55)
InChIKeyWEIRPOYUUHZYSU-UHFFFAOYSA-N
MW817.91 g/mol
LogP6.96
Rot. Bonds9

About 3-[6-[1-[[2-fluoro-4-[3-[4-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]phenyl]methyl]piperidin-4-yl]-1-methylindol-3-yl]piperidine-2,6-dione

3-[6-[1-[[2-fluoro-4-[3-[4-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]phenyl]methyl]piperidin-4-yl]-1-methylindol-3-yl]piperidine-2,6-dione (PubChem CID 177057192) has the molecular formula C42H43F4N7O4S and a molecular weight of 817.91 g/mol. Its IUPAC name is 3-[6-[1-[[2-fluoro-4-[3-[4-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]phenyl]methyl]piperidin-4-yl]-1-methylindol-3-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[6-[1-[[2-fluoro-4-[3-[4-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]phenyl]methyl]piperidin-4-yl]-1-methylindol-3-yl]piperidine-2,6-dione
PubChem CID177057192
Molecular FormulaC42H43F4N7O4S
Molecular Weight817.91 g/mol
Exact Mass817.30
IUPAC Name3-[6-[1-[[2-fluoro-4-[3-[4-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]phenyl]methyl]piperidin-4-yl]-1-methylindol-3-yl]piperidine-2,6-dione
SMILESCn1cc(C2CCC(=O)NC2=O)c2ccc(C3CCN(Cc4ccc(-c5cccc(S(=O)(=O)N6CCC(Nc7ncc(C(F)(F)F)cn7)CC6)c5)cc4F)CC3)cc21
InChIInChI=1S/C42H43F4N7O4S/c1-51-25-36(35-9-10-39(54)50-40(35)55)34-8-7-29(21-38(34)51)26-11-15-52(16-12-26)24-30-6-5-28(20-37(30)43)27-3-2-4-33(19-27)58(56,57)53-17-13-32(14-18-53)49-41-47-22-31(23-48-41)42(44,45)46/h2-8,19-23,25-26,32,35H,9-18,24H2,1H3,(H,47,48,49)(H,50,54,55)
InChIKeyWEIRPOYUUHZYSU-UHFFFAOYSA-N
XLogP6.96
TPSA129.53 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500817.91
LogP ≤ 56.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 3-[6-[1-[[2-fluoro-4-[3-[4-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]phenyl]methyl]piperidin-4-yl]-1-methylindol-3-yl]piperidine-2,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[1-[[2-fluoro-4-[3-[4-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]phenyl]methyl]piperidin-4-yl]-1-methylindol-3-yl]piperidine-2,6-dione?
The IUPAC name of 3-[6-[1-[[2-fluoro-4-[3-[4-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]phenyl]methyl]piperidin-4-yl]-1-methylindol-3-yl]piperidine-2,6-dione (CID 177057192) is 3-[6-[1-[[2-fluoro-4-[3-[4-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]phenyl]methyl]piperidin-4-yl]-1-methylindol-3-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[6-[1-[[2-fluoro-4-[3-[4-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]phenyl]methyl]piperidin-4-yl]-1-methylindol-3-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[6-[1-[[2-fluoro-4-[3-[4-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]phenyl]methyl]piperidin-4-yl]-1-methylindol-3-yl]piperidine-2,6-dione is Cn1cc(C2CCC(=O)NC2=O)c2ccc(C3CCN(Cc4ccc(-c5cccc(S(=O)(=O)N6CCC(Nc7ncc(C(F)(F)F)cn7)CC6)c5)cc4F)CC3)cc21.
What is the InChIKey of 3-[6-[1-[[2-fluoro-4-[3-[4-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]phenyl]methyl]piperidin-4-yl]-1-methylindol-3-yl]piperidine-2,6-dione?
The InChIKey is WEIRPOYUUHZYSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H43F4N7O4S/c1-51-25-36(35-9-10-39(54)50-40(35)55)34-8-7-29(21-38(34)51)26-11-15-52(16-12-26)24-30-6-5-28(20-37(30)43)27-3-2-4-33(19-27)58(56,57)53-17-13-32(14-18-53)49-41-47-22-31(23-48-41)42(44,45)46/h2-8,19-23,25-26,32,35H,9-18,24H2,1H3,(H,47,48,49)(H,50,54,55).
What are the key properties of 3-[6-[1-[[2-fluoro-4-[3-[4-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]phenyl]methyl]piperidin-4-yl]-1-methylindol-3-yl]piperidine-2,6-dione?
3-[6-[1-[[2-fluoro-4-[3-[4-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]phenyl]methyl]piperidin-4-yl]-1-methylindol-3-yl]piperidine-2,6-dione has a molecular weight of 817.91 g/mol, XLogP of 6.96, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[1-[[2-fluoro-4-[3-[4-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]phenyl]methyl]piperidin-4-yl]-1-methylindol-3-yl]piperidine-2,6-dione is sourced from PubChem (CID 177057192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).