N-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethyl]-3-(2-fluoro-4-iodoanilino)furo[3,2-c]pyridine-2-carboxamide

C21H21FIN3O4 — CID 25012343

IUPACN-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethyl]-3-(2-fluoro-4-iodoanilino)furo[3,2-c]pyridine-2-carboxamide
SMILESCC1(C)OCC(CCNC(=O)c2oc3ccncc3c2Nc2ccc(I)cc2F)O1
InChIInChI=1S/C21H21FIN3O4/c1-21(2)28-11-13(30-21)5-8-25-20(27)19-18(14-10-24-7-6-17(14)29-19)26-16-4-3-12(23)9-15(16)22/h3-4,6-7,9-10,13,26H,5,8,11H2,1-2H3,(H,25,27)
InChIKeyUWROCKKGXWIJGE-UHFFFAOYSA-N
MW525.32 g/mol
LogP4.59
Rot. Bonds6

About N-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethyl]-3-(2-fluoro-4-iodoanilino)furo[3,2-c]pyridine-2-carboxamide

N-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethyl]-3-(2-fluoro-4-iodoanilino)furo[3,2-c]pyridine-2-carboxamide (PubChem CID 25012343) has the molecular formula C21H21FIN3O4 and a molecular weight of 525.32 g/mol. Its IUPAC name is N-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethyl]-3-(2-fluoro-4-iodoanilino)furo[3,2-c]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethyl]-3-(2-fluoro-4-iodoanilino)furo[3,2-c]pyridine-2-carboxamide
PubChem CID25012343
Molecular FormulaC21H21FIN3O4
Molecular Weight525.32 g/mol
Exact Mass525.06
IUPAC NameN-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethyl]-3-(2-fluoro-4-iodoanilino)furo[3,2-c]pyridine-2-carboxamide
SMILESCC1(C)OCC(CCNC(=O)c2oc3ccncc3c2Nc2ccc(I)cc2F)O1
InChIInChI=1S/C21H21FIN3O4/c1-21(2)28-11-13(30-21)5-8-25-20(27)19-18(14-10-24-7-6-17(14)29-19)26-16-4-3-12(23)9-15(16)22/h3-4,6-7,9-10,13,26H,5,8,11H2,1-2H3,(H,25,27)
InChIKeyUWROCKKGXWIJGE-UHFFFAOYSA-N
XLogP4.59
TPSA85.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.32
LogP ≤ 54.59
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-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethyl]-3-(2-fluoro-4-iodoanilino)furo[3,2-c]pyridine-2-carboxamide?
The IUPAC name of N-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethyl]-3-(2-fluoro-4-iodoanilino)furo[3,2-c]pyridine-2-carboxamide (CID 25012343) is N-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethyl]-3-(2-fluoro-4-iodoanilino)furo[3,2-c]pyridine-2-carboxamide.
What is the SMILES notation for N-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethyl]-3-(2-fluoro-4-iodoanilino)furo[3,2-c]pyridine-2-carboxamide?
The canonical SMILES for N-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethyl]-3-(2-fluoro-4-iodoanilino)furo[3,2-c]pyridine-2-carboxamide is CC1(C)OCC(CCNC(=O)c2oc3ccncc3c2Nc2ccc(I)cc2F)O1.
What is the InChIKey of N-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethyl]-3-(2-fluoro-4-iodoanilino)furo[3,2-c]pyridine-2-carboxamide?
The InChIKey is UWROCKKGXWIJGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FIN3O4/c1-21(2)28-11-13(30-21)5-8-25-20(27)19-18(14-10-24-7-6-17(14)29-19)26-16-4-3-12(23)9-15(16)22/h3-4,6-7,9-10,13,26H,5,8,11H2,1-2H3,(H,25,27).
What are the key properties of N-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethyl]-3-(2-fluoro-4-iodoanilino)furo[3,2-c]pyridine-2-carboxamide?
N-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethyl]-3-(2-fluoro-4-iodoanilino)furo[3,2-c]pyridine-2-carboxamide has a molecular weight of 525.32 g/mol, XLogP of 4.59, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethyl]-3-(2-fluoro-4-iodoanilino)furo[3,2-c]pyridine-2-carboxamide is sourced from PubChem (CID 25012343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).