(5Z)-5-[[2-[4-[[[2-[6-(dimethylamino)-3-pyridinyl]-6-(trifluoromethyl)-4-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione

C28H29F3N8O2S — CID 130363922

IUPAC(5Z)-5-[[2-[4-[[[2-[6-(dimethylamino)-3-pyridinyl]-6-(trifluoromethyl)-4-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCN(C)c1ccc(-c2cc(CNCC3CCN(c4nccc(/C=C5\SC(=O)NC5=O)n4)CC3)cc(C(F)(F)F)n2)cn1
InChIInChI=1S/C28H29F3N8O2S/c1-38(2)24-4-3-19(16-34-24)21-11-18(12-23(36-21)28(29,30)31)15-32-14-17-6-9-39(10-7-17)26-33-8-5-20(35-26)13-22-25(40)37-27(41)42-22/h3-5,8,11-13,16-17,32H,6-7,9-10,14-15H2,1-2H3,(H,37,40,41)/b22-13-
InChIKeyFYGLHLZVAHCCRY-XKZIYDEJSA-N
MW598.66 g/mol
LogP4.35
Rot. Bonds8

About (5Z)-5-[[2-[4-[[[2-[6-(dimethylamino)-3-pyridinyl]-6-(trifluoromethyl)-4-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione

(5Z)-5-[[2-[4-[[[2-[6-(dimethylamino)-3-pyridinyl]-6-(trifluoromethyl)-4-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 130363922) has the molecular formula C28H29F3N8O2S and a molecular weight of 598.66 g/mol. Its IUPAC name is (5Z)-5-[[2-[4-[[[2-[6-(dimethylamino)-3-pyridinyl]-6-(trifluoromethyl)-4-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-5-[[2-[4-[[[2-[6-(dimethylamino)-3-pyridinyl]-6-(trifluoromethyl)-4-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID130363922
Molecular FormulaC28H29F3N8O2S
Molecular Weight598.66 g/mol
Exact Mass598.21
IUPAC Name(5Z)-5-[[2-[4-[[[2-[6-(dimethylamino)-3-pyridinyl]-6-(trifluoromethyl)-4-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCN(C)c1ccc(-c2cc(CNCC3CCN(c4nccc(/C=C5\SC(=O)NC5=O)n4)CC3)cc(C(F)(F)F)n2)cn1
InChIInChI=1S/C28H29F3N8O2S/c1-38(2)24-4-3-19(16-34-24)21-11-18(12-23(36-21)28(29,30)31)15-32-14-17-6-9-39(10-7-17)26-33-8-5-20(35-26)13-22-25(40)37-27(41)42-22/h3-5,8,11-13,16-17,32H,6-7,9-10,14-15H2,1-2H3,(H,37,40,41)/b22-13-
InChIKeyFYGLHLZVAHCCRY-XKZIYDEJSA-N
XLogP4.35
TPSA116.24 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.66
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze (5Z)-5-[[2-[4-[[[2-[6-(dimethylamino)-3-pyridinyl]-6-(trifluoromethyl)-4-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[2-[4-[[[2-[6-(dimethylamino)-3-pyridinyl]-6-(trifluoromethyl)-4-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5Z)-5-[[2-[4-[[[2-[6-(dimethylamino)-3-pyridinyl]-6-(trifluoromethyl)-4-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione (CID 130363922) is (5Z)-5-[[2-[4-[[[2-[6-(dimethylamino)-3-pyridinyl]-6-(trifluoromethyl)-4-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5Z)-5-[[2-[4-[[[2-[6-(dimethylamino)-3-pyridinyl]-6-(trifluoromethyl)-4-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5Z)-5-[[2-[4-[[[2-[6-(dimethylamino)-3-pyridinyl]-6-(trifluoromethyl)-4-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione is CN(C)c1ccc(-c2cc(CNCC3CCN(c4nccc(/C=C5\SC(=O)NC5=O)n4)CC3)cc(C(F)(F)F)n2)cn1.
What is the InChIKey of (5Z)-5-[[2-[4-[[[2-[6-(dimethylamino)-3-pyridinyl]-6-(trifluoromethyl)-4-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is FYGLHLZVAHCCRY-XKZIYDEJSA-N. The full InChI is InChI=1S/C28H29F3N8O2S/c1-38(2)24-4-3-19(16-34-24)21-11-18(12-23(36-21)28(29,30)31)15-32-14-17-6-9-39(10-7-17)26-33-8-5-20(35-26)13-22-25(40)37-27(41)42-22/h3-5,8,11-13,16-17,32H,6-7,9-10,14-15H2,1-2H3,(H,37,40,41)/b22-13-.
What are the key properties of (5Z)-5-[[2-[4-[[[2-[6-(dimethylamino)-3-pyridinyl]-6-(trifluoromethyl)-4-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
(5Z)-5-[[2-[4-[[[2-[6-(dimethylamino)-3-pyridinyl]-6-(trifluoromethyl)-4-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 598.66 g/mol, XLogP of 4.35, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[2-[4-[[[2-[6-(dimethylamino)-3-pyridinyl]-6-(trifluoromethyl)-4-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 130363922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).