8-(3-aminophenyl)-6-cyclopropyl-4-(2-fluoro-4-methylanilino)-3,7-dimethylpyrano[3,2-c]pyridine-2,5-dione

C26H24FN3O3 — CID 146543437

IUPAC8-(3-aminophenyl)-6-cyclopropyl-4-(2-fluoro-4-methylanilino)-3,7-dimethylpyrano[3,2-c]pyridine-2,5-dione
SMILESCc1ccc(Nc2c(C)c(=O)oc3c(-c4cccc(N)c4)c(C)n(C4CC4)c(=O)c23)c(F)c1
InChIInChI=1S/C26H24FN3O3/c1-13-7-10-20(19(27)11-13)29-23-14(2)26(32)33-24-21(16-5-4-6-17(28)12-16)15(3)30(18-8-9-18)25(31)22(23)24/h4-7,10-12,18,29H,8-9,28H2,1-3H3
InChIKeyCBJNKLKNNJAFIR-UHFFFAOYSA-N
MW445.49 g/mol
LogP5.35
Rot. Bonds4

About 8-(3-aminophenyl)-6-cyclopropyl-4-(2-fluoro-4-methylanilino)-3,7-dimethylpyrano[3,2-c]pyridine-2,5-dione

8-(3-aminophenyl)-6-cyclopropyl-4-(2-fluoro-4-methylanilino)-3,7-dimethylpyrano[3,2-c]pyridine-2,5-dione (PubChem CID 146543437) has the molecular formula C26H24FN3O3 and a molecular weight of 445.49 g/mol. Its IUPAC name is 8-(3-aminophenyl)-6-cyclopropyl-4-(2-fluoro-4-methylanilino)-3,7-dimethylpyrano[3,2-c]pyridine-2,5-dione.

Molecular Properties

Compound Name8-(3-aminophenyl)-6-cyclopropyl-4-(2-fluoro-4-methylanilino)-3,7-dimethylpyrano[3,2-c]pyridine-2,5-dione
PubChem CID146543437
Molecular FormulaC26H24FN3O3
Molecular Weight445.49 g/mol
Exact Mass445.18
IUPAC Name8-(3-aminophenyl)-6-cyclopropyl-4-(2-fluoro-4-methylanilino)-3,7-dimethylpyrano[3,2-c]pyridine-2,5-dione
SMILESCc1ccc(Nc2c(C)c(=O)oc3c(-c4cccc(N)c4)c(C)n(C4CC4)c(=O)c23)c(F)c1
InChIInChI=1S/C26H24FN3O3/c1-13-7-10-20(19(27)11-13)29-23-14(2)26(32)33-24-21(16-5-4-6-17(28)12-16)15(3)30(18-8-9-18)25(31)22(23)24/h4-7,10-12,18,29H,8-9,28H2,1-3H3
InChIKeyCBJNKLKNNJAFIR-UHFFFAOYSA-N
XLogP5.35
TPSA90.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.49
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-(3-aminophenyl)-6-cyclopropyl-4-(2-fluoro-4-methylanilino)-3,7-dimethylpyrano[3,2-c]pyridine-2,5-dione?
The IUPAC name of 8-(3-aminophenyl)-6-cyclopropyl-4-(2-fluoro-4-methylanilino)-3,7-dimethylpyrano[3,2-c]pyridine-2,5-dione (CID 146543437) is 8-(3-aminophenyl)-6-cyclopropyl-4-(2-fluoro-4-methylanilino)-3,7-dimethylpyrano[3,2-c]pyridine-2,5-dione.
What is the SMILES notation for 8-(3-aminophenyl)-6-cyclopropyl-4-(2-fluoro-4-methylanilino)-3,7-dimethylpyrano[3,2-c]pyridine-2,5-dione?
The canonical SMILES for 8-(3-aminophenyl)-6-cyclopropyl-4-(2-fluoro-4-methylanilino)-3,7-dimethylpyrano[3,2-c]pyridine-2,5-dione is Cc1ccc(Nc2c(C)c(=O)oc3c(-c4cccc(N)c4)c(C)n(C4CC4)c(=O)c23)c(F)c1.
What is the InChIKey of 8-(3-aminophenyl)-6-cyclopropyl-4-(2-fluoro-4-methylanilino)-3,7-dimethylpyrano[3,2-c]pyridine-2,5-dione?
The InChIKey is CBJNKLKNNJAFIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24FN3O3/c1-13-7-10-20(19(27)11-13)29-23-14(2)26(32)33-24-21(16-5-4-6-17(28)12-16)15(3)30(18-8-9-18)25(31)22(23)24/h4-7,10-12,18,29H,8-9,28H2,1-3H3.
What are the key properties of 8-(3-aminophenyl)-6-cyclopropyl-4-(2-fluoro-4-methylanilino)-3,7-dimethylpyrano[3,2-c]pyridine-2,5-dione?
8-(3-aminophenyl)-6-cyclopropyl-4-(2-fluoro-4-methylanilino)-3,7-dimethylpyrano[3,2-c]pyridine-2,5-dione has a molecular weight of 445.49 g/mol, XLogP of 5.35, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-aminophenyl)-6-cyclopropyl-4-(2-fluoro-4-methylanilino)-3,7-dimethylpyrano[3,2-c]pyridine-2,5-dione is sourced from PubChem (CID 146543437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).