4-[[1-(2-fluoroanilino)-5,7-dioxo-6-phenyl-4a,7a-dihydro-2H-pyrrolo[3,4-b]pyridin-2-yl]-hydroxymethyl]benzonitrile

C27H21FN4O3 — CID 6610124

IUPAC4-[[1-(2-fluoroanilino)-5,7-dioxo-6-phenyl-4a,7a-dihydro-2H-pyrrolo[3,4-b]pyridin-2-yl]-hydroxymethyl]benzonitrile
SMILESN#Cc1ccc(C(O)C2C=CC3C(=O)N(c4ccccc4)C(=O)C3N2Nc2ccccc2F)cc1
InChIInChI=1S/C27H21FN4O3/c28-21-8-4-5-9-22(21)30-32-23(25(33)18-12-10-17(16-29)11-13-18)15-14-20-24(32)27(35)31(26(20)34)19-6-2-1-3-7-19/h1-15,20,23-25,30,33H
InChIKeyIXVJPPQMRDAVAO-UHFFFAOYSA-N
MW468.49 g/mol
LogP3.56
Rot. Bonds5

About 4-[[1-(2-fluoroanilino)-5,7-dioxo-6-phenyl-4a,7a-dihydro-2H-pyrrolo[3,4-b]pyridin-2-yl]-hydroxymethyl]benzonitrile

4-[[1-(2-fluoroanilino)-5,7-dioxo-6-phenyl-4a,7a-dihydro-2H-pyrrolo[3,4-b]pyridin-2-yl]-hydroxymethyl]benzonitrile (PubChem CID 6610124) has the molecular formula C27H21FN4O3 and a molecular weight of 468.49 g/mol. Its IUPAC name is 4-[[1-(2-fluoroanilino)-5,7-dioxo-6-phenyl-4a,7a-dihydro-2H-pyrrolo[3,4-b]pyridin-2-yl]-hydroxymethyl]benzonitrile.

Molecular Properties

Compound Name4-[[1-(2-fluoroanilino)-5,7-dioxo-6-phenyl-4a,7a-dihydro-2H-pyrrolo[3,4-b]pyridin-2-yl]-hydroxymethyl]benzonitrile
PubChem CID6610124
Molecular FormulaC27H21FN4O3
Molecular Weight468.49 g/mol
Exact Mass468.16
IUPAC Name4-[[1-(2-fluoroanilino)-5,7-dioxo-6-phenyl-4a,7a-dihydro-2H-pyrrolo[3,4-b]pyridin-2-yl]-hydroxymethyl]benzonitrile
SMILESN#Cc1ccc(C(O)C2C=CC3C(=O)N(c4ccccc4)C(=O)C3N2Nc2ccccc2F)cc1
InChIInChI=1S/C27H21FN4O3/c28-21-8-4-5-9-22(21)30-32-23(25(33)18-12-10-17(16-29)11-13-18)15-14-20-24(32)27(35)31(26(20)34)19-6-2-1-3-7-19/h1-15,20,23-25,30,33H
InChIKeyIXVJPPQMRDAVAO-UHFFFAOYSA-N
XLogP3.56
TPSA96.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.49
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-(2-fluoroanilino)-5,7-dioxo-6-phenyl-4a,7a-dihydro-2H-pyrrolo[3,4-b]pyridin-2-yl]-hydroxymethyl]benzonitrile?
The IUPAC name of 4-[[1-(2-fluoroanilino)-5,7-dioxo-6-phenyl-4a,7a-dihydro-2H-pyrrolo[3,4-b]pyridin-2-yl]-hydroxymethyl]benzonitrile (CID 6610124) is 4-[[1-(2-fluoroanilino)-5,7-dioxo-6-phenyl-4a,7a-dihydro-2H-pyrrolo[3,4-b]pyridin-2-yl]-hydroxymethyl]benzonitrile.
What is the SMILES notation for 4-[[1-(2-fluoroanilino)-5,7-dioxo-6-phenyl-4a,7a-dihydro-2H-pyrrolo[3,4-b]pyridin-2-yl]-hydroxymethyl]benzonitrile?
The canonical SMILES for 4-[[1-(2-fluoroanilino)-5,7-dioxo-6-phenyl-4a,7a-dihydro-2H-pyrrolo[3,4-b]pyridin-2-yl]-hydroxymethyl]benzonitrile is N#Cc1ccc(C(O)C2C=CC3C(=O)N(c4ccccc4)C(=O)C3N2Nc2ccccc2F)cc1.
What is the InChIKey of 4-[[1-(2-fluoroanilino)-5,7-dioxo-6-phenyl-4a,7a-dihydro-2H-pyrrolo[3,4-b]pyridin-2-yl]-hydroxymethyl]benzonitrile?
The InChIKey is IXVJPPQMRDAVAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21FN4O3/c28-21-8-4-5-9-22(21)30-32-23(25(33)18-12-10-17(16-29)11-13-18)15-14-20-24(32)27(35)31(26(20)34)19-6-2-1-3-7-19/h1-15,20,23-25,30,33H.
What are the key properties of 4-[[1-(2-fluoroanilino)-5,7-dioxo-6-phenyl-4a,7a-dihydro-2H-pyrrolo[3,4-b]pyridin-2-yl]-hydroxymethyl]benzonitrile?
4-[[1-(2-fluoroanilino)-5,7-dioxo-6-phenyl-4a,7a-dihydro-2H-pyrrolo[3,4-b]pyridin-2-yl]-hydroxymethyl]benzonitrile has a molecular weight of 468.49 g/mol, XLogP of 3.56, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(2-fluoroanilino)-5,7-dioxo-6-phenyl-4a,7a-dihydro-2H-pyrrolo[3,4-b]pyridin-2-yl]-hydroxymethyl]benzonitrile is sourced from PubChem (CID 6610124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).