2-(dimethylamino)ethyl (5Z)-2-(2,4-difluorophenyl)imino-4-oxo-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)oxolane-3-carboxylate

C23H20F2N4O4 — CID 86766014

IUPAC2-(dimethylamino)ethyl (5Z)-2-(2,4-difluorophenyl)imino-4-oxo-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)oxolane-3-carboxylate
SMILESCN(C)CCOC(=O)C1C(=O)/C(=C/c2c[nH]c3ncccc23)O/C1=N\c1ccc(F)cc1F
InChIInChI=1S/C23H20F2N4O4/c1-29(2)8-9-32-23(31)19-20(30)18(10-13-12-27-21-15(13)4-3-7-26-21)33-22(19)28-17-6-5-14(24)11-16(17)25/h3-7,10-12,19H,8-9H2,1-2H3,(H,26,27)/b18-10-,28-22-
InChIKeyYNVHEFKNVAUVCZ-NZERFMQLSA-N
MW454.43 g/mol
LogP3.23
Rot. Bonds6

About 2-(dimethylamino)ethyl (5Z)-2-(2,4-difluorophenyl)imino-4-oxo-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)oxolane-3-carboxylate

2-(dimethylamino)ethyl (5Z)-2-(2,4-difluorophenyl)imino-4-oxo-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)oxolane-3-carboxylate (PubChem CID 86766014) has the molecular formula C23H20F2N4O4 and a molecular weight of 454.43 g/mol. Its IUPAC name is 2-(dimethylamino)ethyl (5Z)-2-(2,4-difluorophenyl)imino-4-oxo-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)oxolane-3-carboxylate.

Molecular Properties

Compound Name2-(dimethylamino)ethyl (5Z)-2-(2,4-difluorophenyl)imino-4-oxo-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)oxolane-3-carboxylate
PubChem CID86766014
Molecular FormulaC23H20F2N4O4
Molecular Weight454.43 g/mol
Exact Mass454.15
IUPAC Name2-(dimethylamino)ethyl (5Z)-2-(2,4-difluorophenyl)imino-4-oxo-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)oxolane-3-carboxylate
SMILESCN(C)CCOC(=O)C1C(=O)/C(=C/c2c[nH]c3ncccc23)O/C1=N\c1ccc(F)cc1F
InChIInChI=1S/C23H20F2N4O4/c1-29(2)8-9-32-23(31)19-20(30)18(10-13-12-27-21-15(13)4-3-7-26-21)33-22(19)28-17-6-5-14(24)11-16(17)25/h3-7,10-12,19H,8-9H2,1-2H3,(H,26,27)/b18-10-,28-22-
InChIKeyYNVHEFKNVAUVCZ-NZERFMQLSA-N
XLogP3.23
TPSA96.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.43
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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'}

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Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)ethyl (5Z)-2-(2,4-difluorophenyl)imino-4-oxo-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)oxolane-3-carboxylate?
The IUPAC name of 2-(dimethylamino)ethyl (5Z)-2-(2,4-difluorophenyl)imino-4-oxo-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)oxolane-3-carboxylate (CID 86766014) is 2-(dimethylamino)ethyl (5Z)-2-(2,4-difluorophenyl)imino-4-oxo-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)oxolane-3-carboxylate.
What is the SMILES notation for 2-(dimethylamino)ethyl (5Z)-2-(2,4-difluorophenyl)imino-4-oxo-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)oxolane-3-carboxylate?
The canonical SMILES for 2-(dimethylamino)ethyl (5Z)-2-(2,4-difluorophenyl)imino-4-oxo-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)oxolane-3-carboxylate is CN(C)CCOC(=O)C1C(=O)/C(=C/c2c[nH]c3ncccc23)O/C1=N\c1ccc(F)cc1F.
What is the InChIKey of 2-(dimethylamino)ethyl (5Z)-2-(2,4-difluorophenyl)imino-4-oxo-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)oxolane-3-carboxylate?
The InChIKey is YNVHEFKNVAUVCZ-NZERFMQLSA-N. The full InChI is InChI=1S/C23H20F2N4O4/c1-29(2)8-9-32-23(31)19-20(30)18(10-13-12-27-21-15(13)4-3-7-26-21)33-22(19)28-17-6-5-14(24)11-16(17)25/h3-7,10-12,19H,8-9H2,1-2H3,(H,26,27)/b18-10-,28-22-.
What are the key properties of 2-(dimethylamino)ethyl (5Z)-2-(2,4-difluorophenyl)imino-4-oxo-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)oxolane-3-carboxylate?
2-(dimethylamino)ethyl (5Z)-2-(2,4-difluorophenyl)imino-4-oxo-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)oxolane-3-carboxylate has a molecular weight of 454.43 g/mol, XLogP of 3.23, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)ethyl (5Z)-2-(2,4-difluorophenyl)imino-4-oxo-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)oxolane-3-carboxylate is sourced from PubChem (CID 86766014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).