(5Z)-2-(4-fluoroanilino)-3-(1-hydroxycyclohexyl)-4-oxo-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)oxolane-3-carboxylic acid

C25H24FN3O5 — CID 135184512

IUPAC(5Z)-2-(4-fluoroanilino)-3-(1-hydroxycyclohexyl)-4-oxo-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)oxolane-3-carboxylic acid
SMILESO=C(O)C1(C2(O)CCCCC2)C(=O)/C(=C/c2c[nH]c3ncccc23)OC1Nc1ccc(F)cc1
InChIInChI=1S/C25H24FN3O5/c26-16-6-8-17(9-7-16)29-22-25(23(31)32,24(33)10-2-1-3-11-24)20(30)19(34-22)13-15-14-28-21-18(15)5-4-12-27-21/h4-9,12-14,22,29,33H,1-3,10-11H2,(H,27,28)(H,31,32)/b19-13-
InChIKeySMYWWJOVCFMKNH-UYRXBGFRSA-N
MW465.48 g/mol
LogP3.85
Rot. Bonds5

About (5Z)-2-(4-fluoroanilino)-3-(1-hydroxycyclohexyl)-4-oxo-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)oxolane-3-carboxylic acid

(5Z)-2-(4-fluoroanilino)-3-(1-hydroxycyclohexyl)-4-oxo-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)oxolane-3-carboxylic acid (PubChem CID 135184512) has the molecular formula C25H24FN3O5 and a molecular weight of 465.48 g/mol. Its IUPAC name is (5Z)-2-(4-fluoroanilino)-3-(1-hydroxycyclohexyl)-4-oxo-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)oxolane-3-carboxylic acid.

Molecular Properties

Compound Name(5Z)-2-(4-fluoroanilino)-3-(1-hydroxycyclohexyl)-4-oxo-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)oxolane-3-carboxylic acid
PubChem CID135184512
Molecular FormulaC25H24FN3O5
Molecular Weight465.48 g/mol
Exact Mass465.17
IUPAC Name(5Z)-2-(4-fluoroanilino)-3-(1-hydroxycyclohexyl)-4-oxo-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)oxolane-3-carboxylic acid
SMILESO=C(O)C1(C2(O)CCCCC2)C(=O)/C(=C/c2c[nH]c3ncccc23)OC1Nc1ccc(F)cc1
InChIInChI=1S/C25H24FN3O5/c26-16-6-8-17(9-7-16)29-22-25(23(31)32,24(33)10-2-1-3-11-24)20(30)19(34-22)13-15-14-28-21-18(15)5-4-12-27-21/h4-9,12-14,22,29,33H,1-3,10-11H2,(H,27,28)(H,31,32)/b19-13-
InChIKeySMYWWJOVCFMKNH-UYRXBGFRSA-N
XLogP3.85
TPSA124.54 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.48
LogP ≤ 53.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (5Z)-2-(4-fluoroanilino)-3-(1-hydroxycyclohexyl)-4-oxo-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)oxolane-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5Z)-2-(4-fluoroanilino)-3-(1-hydroxycyclohexyl)-4-oxo-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)oxolane-3-carboxylic acid?
The IUPAC name of (5Z)-2-(4-fluoroanilino)-3-(1-hydroxycyclohexyl)-4-oxo-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)oxolane-3-carboxylic acid (CID 135184512) is (5Z)-2-(4-fluoroanilino)-3-(1-hydroxycyclohexyl)-4-oxo-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)oxolane-3-carboxylic acid.
What is the SMILES notation for (5Z)-2-(4-fluoroanilino)-3-(1-hydroxycyclohexyl)-4-oxo-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)oxolane-3-carboxylic acid?
The canonical SMILES for (5Z)-2-(4-fluoroanilino)-3-(1-hydroxycyclohexyl)-4-oxo-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)oxolane-3-carboxylic acid is O=C(O)C1(C2(O)CCCCC2)C(=O)/C(=C/c2c[nH]c3ncccc23)OC1Nc1ccc(F)cc1.
What is the InChIKey of (5Z)-2-(4-fluoroanilino)-3-(1-hydroxycyclohexyl)-4-oxo-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)oxolane-3-carboxylic acid?
The InChIKey is SMYWWJOVCFMKNH-UYRXBGFRSA-N. The full InChI is InChI=1S/C25H24FN3O5/c26-16-6-8-17(9-7-16)29-22-25(23(31)32,24(33)10-2-1-3-11-24)20(30)19(34-22)13-15-14-28-21-18(15)5-4-12-27-21/h4-9,12-14,22,29,33H,1-3,10-11H2,(H,27,28)(H,31,32)/b19-13-.
What are the key properties of (5Z)-2-(4-fluoroanilino)-3-(1-hydroxycyclohexyl)-4-oxo-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)oxolane-3-carboxylic acid?
(5Z)-2-(4-fluoroanilino)-3-(1-hydroxycyclohexyl)-4-oxo-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)oxolane-3-carboxylic acid has a molecular weight of 465.48 g/mol, XLogP of 3.85, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-2-(4-fluoroanilino)-3-(1-hydroxycyclohexyl)-4-oxo-5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylidene)oxolane-3-carboxylic acid is sourced from PubChem (CID 135184512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).