ethyl (2Z,5Z)-4-oxo-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]iminooxolane-3-carboxylate

C21H22F3N5O4 — CID 122196897

IUPACethyl (2Z,5Z)-4-oxo-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]iminooxolane-3-carboxylate
SMILESCCOC(=O)C1C(=O)/C(=C/c2c[nH]c3ncccc23)O/C1=N\N1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C21H22F3N5O4/c1-2-32-20(31)16-17(30)15(10-13-11-26-18-14(13)4-3-5-25-18)33-19(16)27-29-8-6-28(7-9-29)12-21(22,23)24/h3-5,10-11,16H,2,6-9,12H2,1H3,(H,25,26)/b15-10-,27-19-
InChIKeyBQHLDEGCOQGGPS-VVRHTLEHSA-N
MW465.43 g/mol
LogP2.18
Rot. Bonds5

About ethyl (2Z,5Z)-4-oxo-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]iminooxolane-3-carboxylate

ethyl (2Z,5Z)-4-oxo-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]iminooxolane-3-carboxylate (PubChem CID 122196897) has the molecular formula C21H22F3N5O4 and a molecular weight of 465.43 g/mol. Its IUPAC name is ethyl (2Z,5Z)-4-oxo-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]iminooxolane-3-carboxylate.

Molecular Properties

Compound Nameethyl (2Z,5Z)-4-oxo-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]iminooxolane-3-carboxylate
PubChem CID122196897
Molecular FormulaC21H22F3N5O4
Molecular Weight465.43 g/mol
Exact Mass465.16
IUPAC Nameethyl (2Z,5Z)-4-oxo-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]iminooxolane-3-carboxylate
SMILESCCOC(=O)C1C(=O)/C(=C/c2c[nH]c3ncccc23)O/C1=N\N1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C21H22F3N5O4/c1-2-32-20(31)16-17(30)15(10-13-11-26-18-14(13)4-3-5-25-18)33-19(16)27-29-8-6-28(7-9-29)12-21(22,23)24/h3-5,10-11,16H,2,6-9,12H2,1H3,(H,25,26)/b15-10-,27-19-
InChIKeyBQHLDEGCOQGGPS-VVRHTLEHSA-N
XLogP2.18
TPSA100.12 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.43
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl (2Z,5Z)-4-oxo-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]iminooxolane-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (2Z,5Z)-4-oxo-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]iminooxolane-3-carboxylate?
The IUPAC name of ethyl (2Z,5Z)-4-oxo-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]iminooxolane-3-carboxylate (CID 122196897) is ethyl (2Z,5Z)-4-oxo-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]iminooxolane-3-carboxylate.
What is the SMILES notation for ethyl (2Z,5Z)-4-oxo-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]iminooxolane-3-carboxylate?
The canonical SMILES for ethyl (2Z,5Z)-4-oxo-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]iminooxolane-3-carboxylate is CCOC(=O)C1C(=O)/C(=C/c2c[nH]c3ncccc23)O/C1=N\N1CCN(CC(F)(F)F)CC1.
What is the InChIKey of ethyl (2Z,5Z)-4-oxo-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]iminooxolane-3-carboxylate?
The InChIKey is BQHLDEGCOQGGPS-VVRHTLEHSA-N. The full InChI is InChI=1S/C21H22F3N5O4/c1-2-32-20(31)16-17(30)15(10-13-11-26-18-14(13)4-3-5-25-18)33-19(16)27-29-8-6-28(7-9-29)12-21(22,23)24/h3-5,10-11,16H,2,6-9,12H2,1H3,(H,25,26)/b15-10-,27-19-.
What are the key properties of ethyl (2Z,5Z)-4-oxo-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]iminooxolane-3-carboxylate?
ethyl (2Z,5Z)-4-oxo-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]iminooxolane-3-carboxylate has a molecular weight of 465.43 g/mol, XLogP of 2.18, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z,5Z)-4-oxo-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]iminooxolane-3-carboxylate is sourced from PubChem (CID 122196897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).