[3-(2-fluoro-4-iodoanilino)furo[3,2-c]pyridin-2-yl]-(3-methylsulfonylpyrrolidin-1-yl)methanone

C19H17FIN3O4S — CID 25012014

IUPAC[3-(2-fluoro-4-iodoanilino)furo[3,2-c]pyridin-2-yl]-(3-methylsulfonylpyrrolidin-1-yl)methanone
SMILESCS(=O)(=O)C1CCN(C(=O)c2oc3ccncc3c2Nc2ccc(I)cc2F)C1
InChIInChI=1S/C19H17FIN3O4S/c1-29(26,27)12-5-7-24(10-12)19(25)18-17(13-9-22-6-4-16(13)28-18)23-15-3-2-11(21)8-14(15)20/h2-4,6,8-9,12,23H,5,7,10H2,1H3
InChIKeyABQHZLDMAKFVCB-UHFFFAOYSA-N
MW529.33 g/mol
LogP3.57
Rot. Bonds4

About [3-(2-fluoro-4-iodoanilino)furo[3,2-c]pyridin-2-yl]-(3-methylsulfonylpyrrolidin-1-yl)methanone

[3-(2-fluoro-4-iodoanilino)furo[3,2-c]pyridin-2-yl]-(3-methylsulfonylpyrrolidin-1-yl)methanone (PubChem CID 25012014) has the molecular formula C19H17FIN3O4S and a molecular weight of 529.33 g/mol. Its IUPAC name is [3-(2-fluoro-4-iodoanilino)furo[3,2-c]pyridin-2-yl]-(3-methylsulfonylpyrrolidin-1-yl)methanone.

Molecular Properties

Compound Name[3-(2-fluoro-4-iodoanilino)furo[3,2-c]pyridin-2-yl]-(3-methylsulfonylpyrrolidin-1-yl)methanone
PubChem CID25012014
Molecular FormulaC19H17FIN3O4S
Molecular Weight529.33 g/mol
Exact Mass529.00
IUPAC Name[3-(2-fluoro-4-iodoanilino)furo[3,2-c]pyridin-2-yl]-(3-methylsulfonylpyrrolidin-1-yl)methanone
SMILESCS(=O)(=O)C1CCN(C(=O)c2oc3ccncc3c2Nc2ccc(I)cc2F)C1
InChIInChI=1S/C19H17FIN3O4S/c1-29(26,27)12-5-7-24(10-12)19(25)18-17(13-9-22-6-4-16(13)28-18)23-15-3-2-11(21)8-14(15)20/h2-4,6,8-9,12,23H,5,7,10H2,1H3
InChIKeyABQHZLDMAKFVCB-UHFFFAOYSA-N
XLogP3.57
TPSA92.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.33
LogP ≤ 53.57
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 [3-(2-fluoro-4-iodoanilino)furo[3,2-c]pyridin-2-yl]-(3-methylsulfonylpyrrolidin-1-yl)methanone?
The IUPAC name of [3-(2-fluoro-4-iodoanilino)furo[3,2-c]pyridin-2-yl]-(3-methylsulfonylpyrrolidin-1-yl)methanone (CID 25012014) is [3-(2-fluoro-4-iodoanilino)furo[3,2-c]pyridin-2-yl]-(3-methylsulfonylpyrrolidin-1-yl)methanone.
What is the SMILES notation for [3-(2-fluoro-4-iodoanilino)furo[3,2-c]pyridin-2-yl]-(3-methylsulfonylpyrrolidin-1-yl)methanone?
The canonical SMILES for [3-(2-fluoro-4-iodoanilino)furo[3,2-c]pyridin-2-yl]-(3-methylsulfonylpyrrolidin-1-yl)methanone is CS(=O)(=O)C1CCN(C(=O)c2oc3ccncc3c2Nc2ccc(I)cc2F)C1.
What is the InChIKey of [3-(2-fluoro-4-iodoanilino)furo[3,2-c]pyridin-2-yl]-(3-methylsulfonylpyrrolidin-1-yl)methanone?
The InChIKey is ABQHZLDMAKFVCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FIN3O4S/c1-29(26,27)12-5-7-24(10-12)19(25)18-17(13-9-22-6-4-16(13)28-18)23-15-3-2-11(21)8-14(15)20/h2-4,6,8-9,12,23H,5,7,10H2,1H3.
What are the key properties of [3-(2-fluoro-4-iodoanilino)furo[3,2-c]pyridin-2-yl]-(3-methylsulfonylpyrrolidin-1-yl)methanone?
[3-(2-fluoro-4-iodoanilino)furo[3,2-c]pyridin-2-yl]-(3-methylsulfonylpyrrolidin-1-yl)methanone has a molecular weight of 529.33 g/mol, XLogP of 3.57, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-fluoro-4-iodoanilino)furo[3,2-c]pyridin-2-yl]-(3-methylsulfonylpyrrolidin-1-yl)methanone is sourced from PubChem (CID 25012014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).