7-bromo-N-[(2R)-2,3-dihydroxypropoxy]-3-(2-fluoro-4-iodoanilino)furo[3,2-c]pyridine-2-carboxamide

C17H14BrFIN3O5 — CID 59704555

IUPAC7-bromo-N-[(2R)-2,3-dihydroxypropoxy]-3-(2-fluoro-4-iodoanilino)furo[3,2-c]pyridine-2-carboxamide
SMILESO=C(NOC[C@H](O)CO)c1oc2c(Br)cncc2c1Nc1ccc(I)cc1F
InChIInChI=1S/C17H14BrFIN3O5/c18-11-5-21-4-10-14(22-13-2-1-8(20)3-12(13)19)16(28-15(10)11)17(26)23-27-7-9(25)6-24/h1-5,9,22,24-25H,6-7H2,(H,23,26)/t9-/m1/s1
InChIKeyDBCSLIDHWJMBTA-SECBINFHSA-N
MW566.12 g/mol
LogP3.09
Rot. Bonds7

About 7-bromo-N-[(2R)-2,3-dihydroxypropoxy]-3-(2-fluoro-4-iodoanilino)furo[3,2-c]pyridine-2-carboxamide

7-bromo-N-[(2R)-2,3-dihydroxypropoxy]-3-(2-fluoro-4-iodoanilino)furo[3,2-c]pyridine-2-carboxamide (PubChem CID 59704555) has the molecular formula C17H14BrFIN3O5 and a molecular weight of 566.12 g/mol. Its IUPAC name is 7-bromo-N-[(2R)-2,3-dihydroxypropoxy]-3-(2-fluoro-4-iodoanilino)furo[3,2-c]pyridine-2-carboxamide.

Molecular Properties

Compound Name7-bromo-N-[(2R)-2,3-dihydroxypropoxy]-3-(2-fluoro-4-iodoanilino)furo[3,2-c]pyridine-2-carboxamide
PubChem CID59704555
Molecular FormulaC17H14BrFIN3O5
Molecular Weight566.12 g/mol
Exact Mass564.91
IUPAC Name7-bromo-N-[(2R)-2,3-dihydroxypropoxy]-3-(2-fluoro-4-iodoanilino)furo[3,2-c]pyridine-2-carboxamide
SMILESO=C(NOC[C@H](O)CO)c1oc2c(Br)cncc2c1Nc1ccc(I)cc1F
InChIInChI=1S/C17H14BrFIN3O5/c18-11-5-21-4-10-14(22-13-2-1-8(20)3-12(13)19)16(28-15(10)11)17(26)23-27-7-9(25)6-24/h1-5,9,22,24-25H,6-7H2,(H,23,26)/t9-/m1/s1
InChIKeyDBCSLIDHWJMBTA-SECBINFHSA-N
XLogP3.09
TPSA116.85 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.12
LogP ≤ 53.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-N-[(2R)-2,3-dihydroxypropoxy]-3-(2-fluoro-4-iodoanilino)furo[3,2-c]pyridine-2-carboxamide?
The IUPAC name of 7-bromo-N-[(2R)-2,3-dihydroxypropoxy]-3-(2-fluoro-4-iodoanilino)furo[3,2-c]pyridine-2-carboxamide (CID 59704555) is 7-bromo-N-[(2R)-2,3-dihydroxypropoxy]-3-(2-fluoro-4-iodoanilino)furo[3,2-c]pyridine-2-carboxamide.
What is the SMILES notation for 7-bromo-N-[(2R)-2,3-dihydroxypropoxy]-3-(2-fluoro-4-iodoanilino)furo[3,2-c]pyridine-2-carboxamide?
The canonical SMILES for 7-bromo-N-[(2R)-2,3-dihydroxypropoxy]-3-(2-fluoro-4-iodoanilino)furo[3,2-c]pyridine-2-carboxamide is O=C(NOC[C@H](O)CO)c1oc2c(Br)cncc2c1Nc1ccc(I)cc1F.
What is the InChIKey of 7-bromo-N-[(2R)-2,3-dihydroxypropoxy]-3-(2-fluoro-4-iodoanilino)furo[3,2-c]pyridine-2-carboxamide?
The InChIKey is DBCSLIDHWJMBTA-SECBINFHSA-N. The full InChI is InChI=1S/C17H14BrFIN3O5/c18-11-5-21-4-10-14(22-13-2-1-8(20)3-12(13)19)16(28-15(10)11)17(26)23-27-7-9(25)6-24/h1-5,9,22,24-25H,6-7H2,(H,23,26)/t9-/m1/s1.
What are the key properties of 7-bromo-N-[(2R)-2,3-dihydroxypropoxy]-3-(2-fluoro-4-iodoanilino)furo[3,2-c]pyridine-2-carboxamide?
7-bromo-N-[(2R)-2,3-dihydroxypropoxy]-3-(2-fluoro-4-iodoanilino)furo[3,2-c]pyridine-2-carboxamide has a molecular weight of 566.12 g/mol, XLogP of 3.09, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-N-[(2R)-2,3-dihydroxypropoxy]-3-(2-fluoro-4-iodoanilino)furo[3,2-c]pyridine-2-carboxamide is sourced from PubChem (CID 59704555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).