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

C26H25FN6O2S — CID 58312704

IUPAC(5Z)-5-[[2-[4-[[[6-(4-fluorophenyl)-2-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)/C(=C/c2ccnc(N3CCC(CNCc4cccc(-c5ccc(F)cc5)n4)CC3)n2)S1
InChIInChI=1S/C26H25FN6O2S/c27-19-6-4-18(5-7-19)22-3-1-2-21(30-22)16-28-15-17-9-12-33(13-10-17)25-29-11-8-20(31-25)14-23-24(34)32-26(35)36-23/h1-8,11,14,17,28H,9-10,12-13,15-16H2,(H,32,34,35)/b23-14-
InChIKeyVCNJQOCFIIKZKE-UCQKPKSFSA-N
MW504.59 g/mol
LogP4.01
Rot. Bonds7

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

(5Z)-5-[[2-[4-[[[6-(4-fluorophenyl)-2-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 58312704) has the molecular formula C26H25FN6O2S and a molecular weight of 504.59 g/mol. Its IUPAC name is (5Z)-5-[[2-[4-[[[6-(4-fluorophenyl)-2-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-5-[[2-[4-[[[6-(4-fluorophenyl)-2-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID58312704
Molecular FormulaC26H25FN6O2S
Molecular Weight504.59 g/mol
Exact Mass504.17
IUPAC Name(5Z)-5-[[2-[4-[[[6-(4-fluorophenyl)-2-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)/C(=C/c2ccnc(N3CCC(CNCc4cccc(-c5ccc(F)cc5)n4)CC3)n2)S1
InChIInChI=1S/C26H25FN6O2S/c27-19-6-4-18(5-7-19)22-3-1-2-21(30-22)16-28-15-17-9-12-33(13-10-17)25-29-11-8-20(31-25)14-23-24(34)32-26(35)36-23/h1-8,11,14,17,28H,9-10,12-13,15-16H2,(H,32,34,35)/b23-14-
InChIKeyVCNJQOCFIIKZKE-UCQKPKSFSA-N
XLogP4.01
TPSA100.11 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.59
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (5Z)-5-[[2-[4-[[[6-(4-fluorophenyl)-2-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-[[[6-(4-fluorophenyl)-2-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5Z)-5-[[2-[4-[[[6-(4-fluorophenyl)-2-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione (CID 58312704) is (5Z)-5-[[2-[4-[[[6-(4-fluorophenyl)-2-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-[[[6-(4-fluorophenyl)-2-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5Z)-5-[[2-[4-[[[6-(4-fluorophenyl)-2-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione is O=C1NC(=O)/C(=C/c2ccnc(N3CCC(CNCc4cccc(-c5ccc(F)cc5)n4)CC3)n2)S1.
What is the InChIKey of (5Z)-5-[[2-[4-[[[6-(4-fluorophenyl)-2-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is VCNJQOCFIIKZKE-UCQKPKSFSA-N. The full InChI is InChI=1S/C26H25FN6O2S/c27-19-6-4-18(5-7-19)22-3-1-2-21(30-22)16-28-15-17-9-12-33(13-10-17)25-29-11-8-20(31-25)14-23-24(34)32-26(35)36-23/h1-8,11,14,17,28H,9-10,12-13,15-16H2,(H,32,34,35)/b23-14-.
What are the key properties of (5Z)-5-[[2-[4-[[[6-(4-fluorophenyl)-2-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
(5Z)-5-[[2-[4-[[[6-(4-fluorophenyl)-2-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 504.59 g/mol, XLogP of 4.01, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[2-[4-[[[6-(4-fluorophenyl)-2-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 58312704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).