3-[6-cyclopropyl-4-(2-fluoro-4-iodoanilino)-3,7-dimethyl-2,5-dioxopyrano[3,2-c]pyridin-8-yl]benzamide

C26H21FIN3O4 — CID 146546381

IUPAC3-[6-cyclopropyl-4-(2-fluoro-4-iodoanilino)-3,7-dimethyl-2,5-dioxopyrano[3,2-c]pyridin-8-yl]benzamide
SMILESCc1c(Nc2ccc(I)cc2F)c2c(=O)n(C3CC3)c(C)c(-c3cccc(C(N)=O)c3)c2oc1=O
InChIInChI=1S/C26H21FIN3O4/c1-12-22(30-19-9-6-16(28)11-18(19)27)21-23(35-26(12)34)20(13(2)31(25(21)33)17-7-8-17)14-4-3-5-15(10-14)24(29)32/h3-6,9-11,17,30H,7-8H2,1-2H3,(H2,29,32)
InChIKeyXUJMBZILRQRANA-UHFFFAOYSA-N
MW585.37 g/mol
LogP5.16
Rot. Bonds5

About 3-[6-cyclopropyl-4-(2-fluoro-4-iodoanilino)-3,7-dimethyl-2,5-dioxopyrano[3,2-c]pyridin-8-yl]benzamide

3-[6-cyclopropyl-4-(2-fluoro-4-iodoanilino)-3,7-dimethyl-2,5-dioxopyrano[3,2-c]pyridin-8-yl]benzamide (PubChem CID 146546381) has the molecular formula C26H21FIN3O4 and a molecular weight of 585.37 g/mol. Its IUPAC name is 3-[6-cyclopropyl-4-(2-fluoro-4-iodoanilino)-3,7-dimethyl-2,5-dioxopyrano[3,2-c]pyridin-8-yl]benzamide.

Molecular Properties

Compound Name3-[6-cyclopropyl-4-(2-fluoro-4-iodoanilino)-3,7-dimethyl-2,5-dioxopyrano[3,2-c]pyridin-8-yl]benzamide
PubChem CID146546381
Molecular FormulaC26H21FIN3O4
Molecular Weight585.37 g/mol
Exact Mass585.06
IUPAC Name3-[6-cyclopropyl-4-(2-fluoro-4-iodoanilino)-3,7-dimethyl-2,5-dioxopyrano[3,2-c]pyridin-8-yl]benzamide
SMILESCc1c(Nc2ccc(I)cc2F)c2c(=O)n(C3CC3)c(C)c(-c3cccc(C(N)=O)c3)c2oc1=O
InChIInChI=1S/C26H21FIN3O4/c1-12-22(30-19-9-6-16(28)11-18(19)27)21-23(35-26(12)34)20(13(2)31(25(21)33)17-7-8-17)14-4-3-5-15(10-14)24(29)32/h3-6,9-11,17,30H,7-8H2,1-2H3,(H2,29,32)
InChIKeyXUJMBZILRQRANA-UHFFFAOYSA-N
XLogP5.16
TPSA107.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.37
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[6-cyclopropyl-4-(2-fluoro-4-iodoanilino)-3,7-dimethyl-2,5-dioxopyrano[3,2-c]pyridin-8-yl]benzamide?
The IUPAC name of 3-[6-cyclopropyl-4-(2-fluoro-4-iodoanilino)-3,7-dimethyl-2,5-dioxopyrano[3,2-c]pyridin-8-yl]benzamide (CID 146546381) is 3-[6-cyclopropyl-4-(2-fluoro-4-iodoanilino)-3,7-dimethyl-2,5-dioxopyrano[3,2-c]pyridin-8-yl]benzamide.
What is the SMILES notation for 3-[6-cyclopropyl-4-(2-fluoro-4-iodoanilino)-3,7-dimethyl-2,5-dioxopyrano[3,2-c]pyridin-8-yl]benzamide?
The canonical SMILES for 3-[6-cyclopropyl-4-(2-fluoro-4-iodoanilino)-3,7-dimethyl-2,5-dioxopyrano[3,2-c]pyridin-8-yl]benzamide is Cc1c(Nc2ccc(I)cc2F)c2c(=O)n(C3CC3)c(C)c(-c3cccc(C(N)=O)c3)c2oc1=O.
What is the InChIKey of 3-[6-cyclopropyl-4-(2-fluoro-4-iodoanilino)-3,7-dimethyl-2,5-dioxopyrano[3,2-c]pyridin-8-yl]benzamide?
The InChIKey is XUJMBZILRQRANA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21FIN3O4/c1-12-22(30-19-9-6-16(28)11-18(19)27)21-23(35-26(12)34)20(13(2)31(25(21)33)17-7-8-17)14-4-3-5-15(10-14)24(29)32/h3-6,9-11,17,30H,7-8H2,1-2H3,(H2,29,32).
What are the key properties of 3-[6-cyclopropyl-4-(2-fluoro-4-iodoanilino)-3,7-dimethyl-2,5-dioxopyrano[3,2-c]pyridin-8-yl]benzamide?
3-[6-cyclopropyl-4-(2-fluoro-4-iodoanilino)-3,7-dimethyl-2,5-dioxopyrano[3,2-c]pyridin-8-yl]benzamide has a molecular weight of 585.37 g/mol, XLogP of 5.16, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-cyclopropyl-4-(2-fluoro-4-iodoanilino)-3,7-dimethyl-2,5-dioxopyrano[3,2-c]pyridin-8-yl]benzamide is sourced from PubChem (CID 146546381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).