(5Z)-5-[[2-[4-[4-(1,1-difluoroethyl)pyrimidin-2-yl]-1,4-diazepan-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione

C19H19F2N7O2S — CID 58312961

IUPAC(5Z)-5-[[2-[4-[4-(1,1-difluoroethyl)pyrimidin-2-yl]-1,4-diazepan-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCC(F)(F)c1ccnc(N2CCCN(c3nccc(/C=C4\SC(=O)NC4=O)n3)CC2)n1
InChIInChI=1S/C19H19F2N7O2S/c1-19(20,21)14-4-6-23-17(25-14)28-8-2-7-27(9-10-28)16-22-5-3-12(24-16)11-13-15(29)26-18(30)31-13/h3-6,11H,2,7-10H2,1H3,(H,26,29,30)/b13-11-
InChIKeyHHFRJLVZJZEYLT-QBFSEMIESA-N
MW447.47 g/mol
LogP2.42
Rot. Bonds4

About (5Z)-5-[[2-[4-[4-(1,1-difluoroethyl)pyrimidin-2-yl]-1,4-diazepan-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione

(5Z)-5-[[2-[4-[4-(1,1-difluoroethyl)pyrimidin-2-yl]-1,4-diazepan-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 58312961) has the molecular formula C19H19F2N7O2S and a molecular weight of 447.47 g/mol. Its IUPAC name is (5Z)-5-[[2-[4-[4-(1,1-difluoroethyl)pyrimidin-2-yl]-1,4-diazepan-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-5-[[2-[4-[4-(1,1-difluoroethyl)pyrimidin-2-yl]-1,4-diazepan-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID58312961
Molecular FormulaC19H19F2N7O2S
Molecular Weight447.47 g/mol
Exact Mass447.13
IUPAC Name(5Z)-5-[[2-[4-[4-(1,1-difluoroethyl)pyrimidin-2-yl]-1,4-diazepan-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCC(F)(F)c1ccnc(N2CCCN(c3nccc(/C=C4\SC(=O)NC4=O)n3)CC2)n1
InChIInChI=1S/C19H19F2N7O2S/c1-19(20,21)14-4-6-23-17(25-14)28-8-2-7-27(9-10-28)16-22-5-3-12(24-16)11-13-15(29)26-18(30)31-13/h3-6,11H,2,7-10H2,1H3,(H,26,29,30)/b13-11-
InChIKeyHHFRJLVZJZEYLT-QBFSEMIESA-N
XLogP2.42
TPSA104.21 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.47
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (5Z)-5-[[2-[4-[4-(1,1-difluoroethyl)pyrimidin-2-yl]-1,4-diazepan-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-[4-(1,1-difluoroethyl)pyrimidin-2-yl]-1,4-diazepan-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5Z)-5-[[2-[4-[4-(1,1-difluoroethyl)pyrimidin-2-yl]-1,4-diazepan-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione (CID 58312961) is (5Z)-5-[[2-[4-[4-(1,1-difluoroethyl)pyrimidin-2-yl]-1,4-diazepan-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5Z)-5-[[2-[4-[4-(1,1-difluoroethyl)pyrimidin-2-yl]-1,4-diazepan-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5Z)-5-[[2-[4-[4-(1,1-difluoroethyl)pyrimidin-2-yl]-1,4-diazepan-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione is CC(F)(F)c1ccnc(N2CCCN(c3nccc(/C=C4\SC(=O)NC4=O)n3)CC2)n1.
What is the InChIKey of (5Z)-5-[[2-[4-[4-(1,1-difluoroethyl)pyrimidin-2-yl]-1,4-diazepan-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is HHFRJLVZJZEYLT-QBFSEMIESA-N. The full InChI is InChI=1S/C19H19F2N7O2S/c1-19(20,21)14-4-6-23-17(25-14)28-8-2-7-27(9-10-28)16-22-5-3-12(24-16)11-13-15(29)26-18(30)31-13/h3-6,11H,2,7-10H2,1H3,(H,26,29,30)/b13-11-.
What are the key properties of (5Z)-5-[[2-[4-[4-(1,1-difluoroethyl)pyrimidin-2-yl]-1,4-diazepan-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
(5Z)-5-[[2-[4-[4-(1,1-difluoroethyl)pyrimidin-2-yl]-1,4-diazepan-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 447.47 g/mol, XLogP of 2.42, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[2-[4-[4-(1,1-difluoroethyl)pyrimidin-2-yl]-1,4-diazepan-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 58312961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).