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

C26H22FIN4O4 — CID 146543557

IUPAC[3-[6-cyclopropyl-4-(2-fluoro-4-iodoanilino)-3,7-dimethyl-2,5-dioxopyrano[3,2-c]pyridin-8-yl]phenyl]urea
SMILESCc1c(Nc2ccc(I)cc2F)c2c(=O)n(C3CC3)c(C)c(-c3cccc(NC(N)=O)c3)c2oc1=O
InChIInChI=1S/C26H22FIN4O4/c1-12-22(31-19-9-6-15(28)11-18(19)27)21-23(36-25(12)34)20(13(2)32(24(21)33)17-7-8-17)14-4-3-5-16(10-14)30-26(29)35/h3-6,9-11,17,31H,7-8H2,1-2H3,(H3,29,30,35)
InChIKeyLGYOEHMUCZMPHY-UHFFFAOYSA-N
MW600.39 g/mol
LogP5.55
Rot. Bonds5

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

[3-[6-cyclopropyl-4-(2-fluoro-4-iodoanilino)-3,7-dimethyl-2,5-dioxopyrano[3,2-c]pyridin-8-yl]phenyl]urea (PubChem CID 146543557) has the molecular formula C26H22FIN4O4 and a molecular weight of 600.39 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]phenyl]urea.

Molecular Properties

Compound Name[3-[6-cyclopropyl-4-(2-fluoro-4-iodoanilino)-3,7-dimethyl-2,5-dioxopyrano[3,2-c]pyridin-8-yl]phenyl]urea
PubChem CID146543557
Molecular FormulaC26H22FIN4O4
Molecular Weight600.39 g/mol
Exact Mass600.07
IUPAC Name[3-[6-cyclopropyl-4-(2-fluoro-4-iodoanilino)-3,7-dimethyl-2,5-dioxopyrano[3,2-c]pyridin-8-yl]phenyl]urea
SMILESCc1c(Nc2ccc(I)cc2F)c2c(=O)n(C3CC3)c(C)c(-c3cccc(NC(N)=O)c3)c2oc1=O
InChIInChI=1S/C26H22FIN4O4/c1-12-22(31-19-9-6-15(28)11-18(19)27)21-23(36-25(12)34)20(13(2)32(24(21)33)17-7-8-17)14-4-3-5-16(10-14)30-26(29)35/h3-6,9-11,17,31H,7-8H2,1-2H3,(H3,29,30,35)
InChIKeyLGYOEHMUCZMPHY-UHFFFAOYSA-N
XLogP5.55
TPSA119.36 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.39
LogP ≤ 55.55
H-Bond Donors ≤ 53
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]phenyl]urea?
The IUPAC name of [3-[6-cyclopropyl-4-(2-fluoro-4-iodoanilino)-3,7-dimethyl-2,5-dioxopyrano[3,2-c]pyridin-8-yl]phenyl]urea (CID 146543557) is [3-[6-cyclopropyl-4-(2-fluoro-4-iodoanilino)-3,7-dimethyl-2,5-dioxopyrano[3,2-c]pyridin-8-yl]phenyl]urea.
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]phenyl]urea?
The canonical SMILES for [3-[6-cyclopropyl-4-(2-fluoro-4-iodoanilino)-3,7-dimethyl-2,5-dioxopyrano[3,2-c]pyridin-8-yl]phenyl]urea is Cc1c(Nc2ccc(I)cc2F)c2c(=O)n(C3CC3)c(C)c(-c3cccc(NC(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]phenyl]urea?
The InChIKey is LGYOEHMUCZMPHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22FIN4O4/c1-12-22(31-19-9-6-15(28)11-18(19)27)21-23(36-25(12)34)20(13(2)32(24(21)33)17-7-8-17)14-4-3-5-16(10-14)30-26(29)35/h3-6,9-11,17,31H,7-8H2,1-2H3,(H3,29,30,35).
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]phenyl]urea?
[3-[6-cyclopropyl-4-(2-fluoro-4-iodoanilino)-3,7-dimethyl-2,5-dioxopyrano[3,2-c]pyridin-8-yl]phenyl]urea has a molecular weight of 600.39 g/mol, XLogP of 5.55, 5 rotatable bonds, 3 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]phenyl]urea is sourced from PubChem (CID 146543557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).