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

C25H21FIN3O3 — CID 146543436

IUPAC8-(3-aminophenyl)-6-cyclopropyl-4-(2-fluoro-4-iodoanilino)-3,7-dimethylpyrano[3,2-c]pyridine-2,5-dione
SMILESCc1c(Nc2ccc(I)cc2F)c2c(=O)n(C3CC3)c(C)c(-c3cccc(N)c3)c2oc1=O
InChIInChI=1S/C25H21FIN3O3/c1-12-22(29-19-9-6-15(27)11-18(19)26)21-23(33-25(12)32)20(14-4-3-5-16(28)10-14)13(2)30(24(21)31)17-7-8-17/h3-6,9-11,17,29H,7-8,28H2,1-2H3
InChIKeyMHSOCPYGAFSCAJ-UHFFFAOYSA-N
MW557.36 g/mol
LogP5.64
Rot. Bonds4

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

8-(3-aminophenyl)-6-cyclopropyl-4-(2-fluoro-4-iodoanilino)-3,7-dimethylpyrano[3,2-c]pyridine-2,5-dione (PubChem CID 146543436) has the molecular formula C25H21FIN3O3 and a molecular weight of 557.36 g/mol. Its IUPAC name is 8-(3-aminophenyl)-6-cyclopropyl-4-(2-fluoro-4-iodoanilino)-3,7-dimethylpyrano[3,2-c]pyridine-2,5-dione.

Molecular Properties

Compound Name8-(3-aminophenyl)-6-cyclopropyl-4-(2-fluoro-4-iodoanilino)-3,7-dimethylpyrano[3,2-c]pyridine-2,5-dione
PubChem CID146543436
Molecular FormulaC25H21FIN3O3
Molecular Weight557.36 g/mol
Exact Mass557.06
IUPAC Name8-(3-aminophenyl)-6-cyclopropyl-4-(2-fluoro-4-iodoanilino)-3,7-dimethylpyrano[3,2-c]pyridine-2,5-dione
SMILESCc1c(Nc2ccc(I)cc2F)c2c(=O)n(C3CC3)c(C)c(-c3cccc(N)c3)c2oc1=O
InChIInChI=1S/C25H21FIN3O3/c1-12-22(29-19-9-6-15(27)11-18(19)26)21-23(33-25(12)32)20(14-4-3-5-16(28)10-14)13(2)30(24(21)31)17-7-8-17/h3-6,9-11,17,29H,7-8,28H2,1-2H3
InChIKeyMHSOCPYGAFSCAJ-UHFFFAOYSA-N
XLogP5.64
TPSA90.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.36
LogP ≤ 55.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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-iodoanilino)-3,7-dimethylpyrano[3,2-c]pyridine-2,5-dione?
The IUPAC name of 8-(3-aminophenyl)-6-cyclopropyl-4-(2-fluoro-4-iodoanilino)-3,7-dimethylpyrano[3,2-c]pyridine-2,5-dione (CID 146543436) is 8-(3-aminophenyl)-6-cyclopropyl-4-(2-fluoro-4-iodoanilino)-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-iodoanilino)-3,7-dimethylpyrano[3,2-c]pyridine-2,5-dione?
The canonical SMILES for 8-(3-aminophenyl)-6-cyclopropyl-4-(2-fluoro-4-iodoanilino)-3,7-dimethylpyrano[3,2-c]pyridine-2,5-dione is Cc1c(Nc2ccc(I)cc2F)c2c(=O)n(C3CC3)c(C)c(-c3cccc(N)c3)c2oc1=O.
What is the InChIKey of 8-(3-aminophenyl)-6-cyclopropyl-4-(2-fluoro-4-iodoanilino)-3,7-dimethylpyrano[3,2-c]pyridine-2,5-dione?
The InChIKey is MHSOCPYGAFSCAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FIN3O3/c1-12-22(29-19-9-6-15(27)11-18(19)26)21-23(33-25(12)32)20(14-4-3-5-16(28)10-14)13(2)30(24(21)31)17-7-8-17/h3-6,9-11,17,29H,7-8,28H2,1-2H3.
What are the key properties of 8-(3-aminophenyl)-6-cyclopropyl-4-(2-fluoro-4-iodoanilino)-3,7-dimethylpyrano[3,2-c]pyridine-2,5-dione?
8-(3-aminophenyl)-6-cyclopropyl-4-(2-fluoro-4-iodoanilino)-3,7-dimethylpyrano[3,2-c]pyridine-2,5-dione has a molecular weight of 557.36 g/mol, XLogP of 5.64, 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-iodoanilino)-3,7-dimethylpyrano[3,2-c]pyridine-2,5-dione is sourced from PubChem (CID 146543436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).