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

C28H25FIN3O4 — CID 146543559

IUPACN-[3-[6-cyclopropyl-4-(2-fluoro-4-iodoanilino)-3,7-dimethyl-2,5-dioxopyrano[3,2-c]pyridin-8-yl]-2-methylphenyl]acetamide
SMILESCC(=O)Nc1cccc(-c2c(C)n(C3CC3)c(=O)c3c(Nc4ccc(I)cc4F)c(C)c(=O)oc23)c1C
InChIInChI=1S/C28H25FIN3O4/c1-13-19(6-5-7-21(13)31-16(4)34)23-15(3)33(18-9-10-18)27(35)24-25(14(2)28(36)37-26(23)24)32-22-11-8-17(30)12-20(22)29/h5-8,11-12,18,32H,9-10H2,1-4H3,(H,31,34)
InChIKeyILNIUZFTSZWZQA-UHFFFAOYSA-N
MW613.43 g/mol
LogP6.33
Rot. Bonds5

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

N-[3-[6-cyclopropyl-4-(2-fluoro-4-iodoanilino)-3,7-dimethyl-2,5-dioxopyrano[3,2-c]pyridin-8-yl]-2-methylphenyl]acetamide (PubChem CID 146543559) has the molecular formula C28H25FIN3O4 and a molecular weight of 613.43 g/mol. Its IUPAC name is N-[3-[6-cyclopropyl-4-(2-fluoro-4-iodoanilino)-3,7-dimethyl-2,5-dioxopyrano[3,2-c]pyridin-8-yl]-2-methylphenyl]acetamide.

Molecular Properties

Compound NameN-[3-[6-cyclopropyl-4-(2-fluoro-4-iodoanilino)-3,7-dimethyl-2,5-dioxopyrano[3,2-c]pyridin-8-yl]-2-methylphenyl]acetamide
PubChem CID146543559
Molecular FormulaC28H25FIN3O4
Molecular Weight613.43 g/mol
Exact Mass613.09
IUPAC NameN-[3-[6-cyclopropyl-4-(2-fluoro-4-iodoanilino)-3,7-dimethyl-2,5-dioxopyrano[3,2-c]pyridin-8-yl]-2-methylphenyl]acetamide
SMILESCC(=O)Nc1cccc(-c2c(C)n(C3CC3)c(=O)c3c(Nc4ccc(I)cc4F)c(C)c(=O)oc23)c1C
InChIInChI=1S/C28H25FIN3O4/c1-13-19(6-5-7-21(13)31-16(4)34)23-15(3)33(18-9-10-18)27(35)24-25(14(2)28(36)37-26(23)24)32-22-11-8-17(30)12-20(22)29/h5-8,11-12,18,32H,9-10H2,1-4H3,(H,31,34)
InChIKeyILNIUZFTSZWZQA-UHFFFAOYSA-N
XLogP6.33
TPSA93.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.43
LogP ≤ 56.33
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 N-[3-[6-cyclopropyl-4-(2-fluoro-4-iodoanilino)-3,7-dimethyl-2,5-dioxopyrano[3,2-c]pyridin-8-yl]-2-methylphenyl]acetamide?
The IUPAC name of N-[3-[6-cyclopropyl-4-(2-fluoro-4-iodoanilino)-3,7-dimethyl-2,5-dioxopyrano[3,2-c]pyridin-8-yl]-2-methylphenyl]acetamide (CID 146543559) is N-[3-[6-cyclopropyl-4-(2-fluoro-4-iodoanilino)-3,7-dimethyl-2,5-dioxopyrano[3,2-c]pyridin-8-yl]-2-methylphenyl]acetamide.
What is the SMILES notation for N-[3-[6-cyclopropyl-4-(2-fluoro-4-iodoanilino)-3,7-dimethyl-2,5-dioxopyrano[3,2-c]pyridin-8-yl]-2-methylphenyl]acetamide?
The canonical SMILES for N-[3-[6-cyclopropyl-4-(2-fluoro-4-iodoanilino)-3,7-dimethyl-2,5-dioxopyrano[3,2-c]pyridin-8-yl]-2-methylphenyl]acetamide is CC(=O)Nc1cccc(-c2c(C)n(C3CC3)c(=O)c3c(Nc4ccc(I)cc4F)c(C)c(=O)oc23)c1C.
What is the InChIKey of N-[3-[6-cyclopropyl-4-(2-fluoro-4-iodoanilino)-3,7-dimethyl-2,5-dioxopyrano[3,2-c]pyridin-8-yl]-2-methylphenyl]acetamide?
The InChIKey is ILNIUZFTSZWZQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25FIN3O4/c1-13-19(6-5-7-21(13)31-16(4)34)23-15(3)33(18-9-10-18)27(35)24-25(14(2)28(36)37-26(23)24)32-22-11-8-17(30)12-20(22)29/h5-8,11-12,18,32H,9-10H2,1-4H3,(H,31,34).
What are the key properties of N-[3-[6-cyclopropyl-4-(2-fluoro-4-iodoanilino)-3,7-dimethyl-2,5-dioxopyrano[3,2-c]pyridin-8-yl]-2-methylphenyl]acetamide?
N-[3-[6-cyclopropyl-4-(2-fluoro-4-iodoanilino)-3,7-dimethyl-2,5-dioxopyrano[3,2-c]pyridin-8-yl]-2-methylphenyl]acetamide has a molecular weight of 613.43 g/mol, XLogP of 6.33, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[6-cyclopropyl-4-(2-fluoro-4-iodoanilino)-3,7-dimethyl-2,5-dioxopyrano[3,2-c]pyridin-8-yl]-2-methylphenyl]acetamide is sourced from PubChem (CID 146543559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).