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

C35H36F4IN9O4S — CID 170639527

IUPAC3-[3-fluoro-4-[4-[[3-[4-[[4-(1-iodopyrazol-4-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]methyl]piperazin-1-yl]phenyl]piperidine-2,6-dione
SMILESO=C1CCC(c2ccc(N3CCN(Cc4cccc(S(=O)(=O)N5CCC(Nc6ncc(C(F)(F)F)c(-c7cnn(I)c7)n6)CC5)c4)CC3)c(F)c2)C(=O)N1
InChIInChI=1S/C35H36F4IN9O4S/c36-29-17-23(27-5-7-31(50)44-33(27)51)4-6-30(29)47-14-12-46(13-15-47)20-22-2-1-3-26(16-22)54(52,53)48-10-8-25(9-11-48)43-34-41-19-28(35(37,38)39)32(45-34)24-18-42-49(40)21-24/h1-4,6,16-19,21,25,27H,5,7-15,20H2,(H,41,43,45)(H,44,50,51)
InChIKeyBJLXGMLNKITZRA-UHFFFAOYSA-N
MW881.69 g/mol
LogP4.80
Rot. Bonds9

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

3-[3-fluoro-4-[4-[[3-[4-[[4-(1-iodopyrazol-4-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]methyl]piperazin-1-yl]phenyl]piperidine-2,6-dione (PubChem CID 170639527) has the molecular formula C35H36F4IN9O4S and a molecular weight of 881.69 g/mol. Its IUPAC name is 3-[3-fluoro-4-[4-[[3-[4-[[4-(1-iodopyrazol-4-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]methyl]piperazin-1-yl]phenyl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[3-fluoro-4-[4-[[3-[4-[[4-(1-iodopyrazol-4-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]methyl]piperazin-1-yl]phenyl]piperidine-2,6-dione
PubChem CID170639527
Molecular FormulaC35H36F4IN9O4S
Molecular Weight881.69 g/mol
Exact Mass881.16
IUPAC Name3-[3-fluoro-4-[4-[[3-[4-[[4-(1-iodopyrazol-4-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]methyl]piperazin-1-yl]phenyl]piperidine-2,6-dione
SMILESO=C1CCC(c2ccc(N3CCN(Cc4cccc(S(=O)(=O)N5CCC(Nc6ncc(C(F)(F)F)c(-c7cnn(I)c7)n6)CC5)c4)CC3)c(F)c2)C(=O)N1
InChIInChI=1S/C35H36F4IN9O4S/c36-29-17-23(27-5-7-31(50)44-33(27)51)4-6-30(29)47-14-12-46(13-15-47)20-22-2-1-3-26(16-22)54(52,53)48-10-8-25(9-11-48)43-34-41-19-28(35(37,38)39)32(45-34)24-18-42-49(40)21-24/h1-4,6,16-19,21,25,27H,5,7-15,20H2,(H,41,43,45)(H,44,50,51)
InChIKeyBJLXGMLNKITZRA-UHFFFAOYSA-N
XLogP4.80
TPSA145.66 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500881.69
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-fluoro-4-[4-[[3-[4-[[4-(1-iodopyrazol-4-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]methyl]piperazin-1-yl]phenyl]piperidine-2,6-dione?
The IUPAC name of 3-[3-fluoro-4-[4-[[3-[4-[[4-(1-iodopyrazol-4-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]methyl]piperazin-1-yl]phenyl]piperidine-2,6-dione (CID 170639527) is 3-[3-fluoro-4-[4-[[3-[4-[[4-(1-iodopyrazol-4-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]methyl]piperazin-1-yl]phenyl]piperidine-2,6-dione.
What is the SMILES notation for 3-[3-fluoro-4-[4-[[3-[4-[[4-(1-iodopyrazol-4-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]methyl]piperazin-1-yl]phenyl]piperidine-2,6-dione?
The canonical SMILES for 3-[3-fluoro-4-[4-[[3-[4-[[4-(1-iodopyrazol-4-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]methyl]piperazin-1-yl]phenyl]piperidine-2,6-dione is O=C1CCC(c2ccc(N3CCN(Cc4cccc(S(=O)(=O)N5CCC(Nc6ncc(C(F)(F)F)c(-c7cnn(I)c7)n6)CC5)c4)CC3)c(F)c2)C(=O)N1.
What is the InChIKey of 3-[3-fluoro-4-[4-[[3-[4-[[4-(1-iodopyrazol-4-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]methyl]piperazin-1-yl]phenyl]piperidine-2,6-dione?
The InChIKey is BJLXGMLNKITZRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36F4IN9O4S/c36-29-17-23(27-5-7-31(50)44-33(27)51)4-6-30(29)47-14-12-46(13-15-47)20-22-2-1-3-26(16-22)54(52,53)48-10-8-25(9-11-48)43-34-41-19-28(35(37,38)39)32(45-34)24-18-42-49(40)21-24/h1-4,6,16-19,21,25,27H,5,7-15,20H2,(H,41,43,45)(H,44,50,51).
What are the key properties of 3-[3-fluoro-4-[4-[[3-[4-[[4-(1-iodopyrazol-4-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]methyl]piperazin-1-yl]phenyl]piperidine-2,6-dione?
3-[3-fluoro-4-[4-[[3-[4-[[4-(1-iodopyrazol-4-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]methyl]piperazin-1-yl]phenyl]piperidine-2,6-dione has a molecular weight of 881.69 g/mol, XLogP of 4.80, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-fluoro-4-[4-[[3-[4-[[4-(1-iodopyrazol-4-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]methyl]piperazin-1-yl]phenyl]piperidine-2,6-dione is sourced from PubChem (CID 170639527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).