6-cyclopropyl-4-(2-fluoro-4-iodoanilino)-3,7-dimethyl-2,5-dioxo-8-[3-[(sulfamoylamino)methyl]phenyl]pyrano[3,2-c]pyridine

C26H24FIN4O5S — CID 146543520

IUPAC6-cyclopropyl-4-(2-fluoro-4-iodoanilino)-3,7-dimethyl-2,5-dioxo-8-[3-[(sulfamoylamino)methyl]phenyl]pyrano[3,2-c]pyridine
SMILESCc1c(Nc2ccc(I)cc2F)c2c(=O)n(C3CC3)c(C)c(-c3cccc(CNS(N)(=O)=O)c3)c2oc1=O
InChIInChI=1S/C26H24FIN4O5S/c1-13-23(31-20-9-6-17(28)11-19(20)27)22-24(37-26(13)34)21(14(2)32(25(22)33)18-7-8-18)16-5-3-4-15(10-16)12-30-38(29,35)36/h3-6,9-11,18,30-31H,7-8,12H2,1-2H3,(H2,29,35,36)
InChIKeyXDMJITPOAXZZLK-UHFFFAOYSA-N
MW650.47 g/mol
LogP4.35
Rot. Bonds7

About 6-cyclopropyl-4-(2-fluoro-4-iodoanilino)-3,7-dimethyl-2,5-dioxo-8-[3-[(sulfamoylamino)methyl]phenyl]pyrano[3,2-c]pyridine

6-cyclopropyl-4-(2-fluoro-4-iodoanilino)-3,7-dimethyl-2,5-dioxo-8-[3-[(sulfamoylamino)methyl]phenyl]pyrano[3,2-c]pyridine (PubChem CID 146543520) has the molecular formula C26H24FIN4O5S and a molecular weight of 650.47 g/mol. Its IUPAC name is 6-cyclopropyl-4-(2-fluoro-4-iodoanilino)-3,7-dimethyl-2,5-dioxo-8-[3-[(sulfamoylamino)methyl]phenyl]pyrano[3,2-c]pyridine.

Molecular Properties

Compound Name6-cyclopropyl-4-(2-fluoro-4-iodoanilino)-3,7-dimethyl-2,5-dioxo-8-[3-[(sulfamoylamino)methyl]phenyl]pyrano[3,2-c]pyridine
PubChem CID146543520
Molecular FormulaC26H24FIN4O5S
Molecular Weight650.47 g/mol
Exact Mass650.05
IUPAC Name6-cyclopropyl-4-(2-fluoro-4-iodoanilino)-3,7-dimethyl-2,5-dioxo-8-[3-[(sulfamoylamino)methyl]phenyl]pyrano[3,2-c]pyridine
SMILESCc1c(Nc2ccc(I)cc2F)c2c(=O)n(C3CC3)c(C)c(-c3cccc(CNS(N)(=O)=O)c3)c2oc1=O
InChIInChI=1S/C26H24FIN4O5S/c1-13-23(31-20-9-6-17(28)11-19(20)27)22-24(37-26(13)34)21(14(2)32(25(22)33)18-7-8-18)16-5-3-4-15(10-16)12-30-38(29,35)36/h3-6,9-11,18,30-31H,7-8,12H2,1-2H3,(H2,29,35,36)
InChIKeyXDMJITPOAXZZLK-UHFFFAOYSA-N
XLogP4.35
TPSA136.43 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500650.47
LogP ≤ 54.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-4-(2-fluoro-4-iodoanilino)-3,7-dimethyl-2,5-dioxo-8-[3-[(sulfamoylamino)methyl]phenyl]pyrano[3,2-c]pyridine?
The IUPAC name of 6-cyclopropyl-4-(2-fluoro-4-iodoanilino)-3,7-dimethyl-2,5-dioxo-8-[3-[(sulfamoylamino)methyl]phenyl]pyrano[3,2-c]pyridine (CID 146543520) is 6-cyclopropyl-4-(2-fluoro-4-iodoanilino)-3,7-dimethyl-2,5-dioxo-8-[3-[(sulfamoylamino)methyl]phenyl]pyrano[3,2-c]pyridine.
What is the SMILES notation for 6-cyclopropyl-4-(2-fluoro-4-iodoanilino)-3,7-dimethyl-2,5-dioxo-8-[3-[(sulfamoylamino)methyl]phenyl]pyrano[3,2-c]pyridine?
The canonical SMILES for 6-cyclopropyl-4-(2-fluoro-4-iodoanilino)-3,7-dimethyl-2,5-dioxo-8-[3-[(sulfamoylamino)methyl]phenyl]pyrano[3,2-c]pyridine is Cc1c(Nc2ccc(I)cc2F)c2c(=O)n(C3CC3)c(C)c(-c3cccc(CNS(N)(=O)=O)c3)c2oc1=O.
What is the InChIKey of 6-cyclopropyl-4-(2-fluoro-4-iodoanilino)-3,7-dimethyl-2,5-dioxo-8-[3-[(sulfamoylamino)methyl]phenyl]pyrano[3,2-c]pyridine?
The InChIKey is XDMJITPOAXZZLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24FIN4O5S/c1-13-23(31-20-9-6-17(28)11-19(20)27)22-24(37-26(13)34)21(14(2)32(25(22)33)18-7-8-18)16-5-3-4-15(10-16)12-30-38(29,35)36/h3-6,9-11,18,30-31H,7-8,12H2,1-2H3,(H2,29,35,36).
What are the key properties of 6-cyclopropyl-4-(2-fluoro-4-iodoanilino)-3,7-dimethyl-2,5-dioxo-8-[3-[(sulfamoylamino)methyl]phenyl]pyrano[3,2-c]pyridine?
6-cyclopropyl-4-(2-fluoro-4-iodoanilino)-3,7-dimethyl-2,5-dioxo-8-[3-[(sulfamoylamino)methyl]phenyl]pyrano[3,2-c]pyridine has a molecular weight of 650.47 g/mol, XLogP of 4.35, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclopropyl-4-(2-fluoro-4-iodoanilino)-3,7-dimethyl-2,5-dioxo-8-[3-[(sulfamoylamino)methyl]phenyl]pyrano[3,2-c]pyridine is sourced from PubChem (CID 146543520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).