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

C28H27FIN3O3 — CID 146543431

IUPAC6-cyclopropyl-8-[3-[(dimethylamino)methyl]phenyl]-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(CN(C)C)c3)c2oc1=O
InChIInChI=1S/C28H27FIN3O3/c1-15-25(31-22-11-8-19(30)13-21(22)29)24-26(36-28(15)35)23(16(2)33(27(24)34)20-9-10-20)18-7-5-6-17(12-18)14-32(3)4/h5-8,11-13,20,31H,9-10,14H2,1-4H3
InChIKeySIFPUZQVIMKREA-UHFFFAOYSA-N
MW599.44 g/mol
LogP6.12
Rot. Bonds6

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

6-cyclopropyl-8-[3-[(dimethylamino)methyl]phenyl]-4-(2-fluoro-4-iodoanilino)-3,7-dimethylpyrano[3,2-c]pyridine-2,5-dione (PubChem CID 146543431) has the molecular formula C28H27FIN3O3 and a molecular weight of 599.44 g/mol. Its IUPAC name is 6-cyclopropyl-8-[3-[(dimethylamino)methyl]phenyl]-4-(2-fluoro-4-iodoanilino)-3,7-dimethylpyrano[3,2-c]pyridine-2,5-dione.

Molecular Properties

Compound Name6-cyclopropyl-8-[3-[(dimethylamino)methyl]phenyl]-4-(2-fluoro-4-iodoanilino)-3,7-dimethylpyrano[3,2-c]pyridine-2,5-dione
PubChem CID146543431
Molecular FormulaC28H27FIN3O3
Molecular Weight599.44 g/mol
Exact Mass599.11
IUPAC Name6-cyclopropyl-8-[3-[(dimethylamino)methyl]phenyl]-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(CN(C)C)c3)c2oc1=O
InChIInChI=1S/C28H27FIN3O3/c1-15-25(31-22-11-8-19(30)13-21(22)29)24-26(36-28(15)35)23(16(2)33(27(24)34)20-9-10-20)18-7-5-6-17(12-18)14-32(3)4/h5-8,11-13,20,31H,9-10,14H2,1-4H3
InChIKeySIFPUZQVIMKREA-UHFFFAOYSA-N
XLogP6.12
TPSA67.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.44
LogP ≤ 56.12
H-Bond Donors ≤ 51
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 6-cyclopropyl-8-[3-[(dimethylamino)methyl]phenyl]-4-(2-fluoro-4-iodoanilino)-3,7-dimethylpyrano[3,2-c]pyridine-2,5-dione?
The IUPAC name of 6-cyclopropyl-8-[3-[(dimethylamino)methyl]phenyl]-4-(2-fluoro-4-iodoanilino)-3,7-dimethylpyrano[3,2-c]pyridine-2,5-dione (CID 146543431) is 6-cyclopropyl-8-[3-[(dimethylamino)methyl]phenyl]-4-(2-fluoro-4-iodoanilino)-3,7-dimethylpyrano[3,2-c]pyridine-2,5-dione.
What is the SMILES notation for 6-cyclopropyl-8-[3-[(dimethylamino)methyl]phenyl]-4-(2-fluoro-4-iodoanilino)-3,7-dimethylpyrano[3,2-c]pyridine-2,5-dione?
The canonical SMILES for 6-cyclopropyl-8-[3-[(dimethylamino)methyl]phenyl]-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(CN(C)C)c3)c2oc1=O.
What is the InChIKey of 6-cyclopropyl-8-[3-[(dimethylamino)methyl]phenyl]-4-(2-fluoro-4-iodoanilino)-3,7-dimethylpyrano[3,2-c]pyridine-2,5-dione?
The InChIKey is SIFPUZQVIMKREA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27FIN3O3/c1-15-25(31-22-11-8-19(30)13-21(22)29)24-26(36-28(15)35)23(16(2)33(27(24)34)20-9-10-20)18-7-5-6-17(12-18)14-32(3)4/h5-8,11-13,20,31H,9-10,14H2,1-4H3.
What are the key properties of 6-cyclopropyl-8-[3-[(dimethylamino)methyl]phenyl]-4-(2-fluoro-4-iodoanilino)-3,7-dimethylpyrano[3,2-c]pyridine-2,5-dione?
6-cyclopropyl-8-[3-[(dimethylamino)methyl]phenyl]-4-(2-fluoro-4-iodoanilino)-3,7-dimethylpyrano[3,2-c]pyridine-2,5-dione has a molecular weight of 599.44 g/mol, XLogP of 6.12, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclopropyl-8-[3-[(dimethylamino)methyl]phenyl]-4-(2-fluoro-4-iodoanilino)-3,7-dimethylpyrano[3,2-c]pyridine-2,5-dione is sourced from PubChem (CID 146543431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).