2-fluoro-4-iodopyridine-3-carbaldehyde;4-iodo-3-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridine;4-iodo-3-(trifluoromethyl)-1-tritylpyrazolo[3,4-b]pyridine;2,2,2-trifluoro-1-(2-fluoro-4-iodo-3-pyridinyl)ethanol;2,2,2-trifluoro-1-(2-fluoro-4-iodo-3-pyridinyl)ethanone

C53H29F15I5N9O3 — CID 160590228

IUPAC2-fluoro-4-iodopyridine-3-carbaldehyde;4-iodo-3-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridine;4-iodo-3-(trifluoromethyl)-1-tritylpyrazolo[3,4-b]pyridine;2,2,2-trifluoro-1-(2-fluoro-4-iodo-3-pyridinyl)ethanol;2,2,2-trifluoro-1-(2-fluoro-4-iodo-3-pyridinyl)ethanone
SMILESFC(F)(F)c1[nH]nc2nccc(I)c12.FC(F)(F)c1nn(C(c2ccccc2)(c2ccccc2)c2ccccc2)c2nccc(I)c12.O=C(c1c(I)ccnc1F)C(F)(F)F.O=Cc1c(I)ccnc1F.OC(c1c(I)ccnc1F)C(F)(F)F
InChIInChI=1S/C26H17F3IN3.C7H4F4INO.C7H2F4INO.C7H3F3IN3.C6H3FINO/c27-26(28,29)23-22-21(30)16-17-31-24(22)33(32-23)25(18-10-4-1-5-11-18,19-12-6-2-7-13-19)20-14-8-3-9-15-20;2*8-6-4(3(12)1-2-13-6)5(14)7(9,10)11;8-7(9,10)5-4-3(11)1-2-12-6(4)14-13-5;7-6-4(3-10)5(8)1-2-9-6/h1-17H;1-2,5,14H;1-2H;1-2H,(H,12,13,14);1-3H
InChIKeyRCXLIJTUPNMVEJ-UHFFFAOYSA-N
MW1759.37 g/mol
LogP16.11
Rot. Bonds7

About 2-fluoro-4-iodopyridine-3-carbaldehyde;4-iodo-3-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridine;4-iodo-3-(trifluoromethyl)-1-tritylpyrazolo[3,4-b]pyridine;2,2,2-trifluoro-1-(2-fluoro-4-iodo-3-pyridinyl)ethanol;2,2,2-trifluoro-1-(2-fluoro-4-iodo-3-pyridinyl)ethanone

2-fluoro-4-iodopyridine-3-carbaldehyde;4-iodo-3-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridine;4-iodo-3-(trifluoromethyl)-1-tritylpyrazolo[3,4-b]pyridine;2,2,2-trifluoro-1-(2-fluoro-4-iodo-3-pyridinyl)ethanol;2,2,2-trifluoro-1-(2-fluoro-4-iodo-3-pyridinyl)ethanone (PubChem CID 160590228) has the molecular formula C53H29F15I5N9O3 and a molecular weight of 1759.37 g/mol. Its IUPAC name is 2-fluoro-4-iodopyridine-3-carbaldehyde;4-iodo-3-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridine;4-iodo-3-(trifluoromethyl)-1-tritylpyrazolo[3,4-b]pyridine;2,2,2-trifluoro-1-(2-fluoro-4-iodo-3-pyridinyl)ethanol;2,2,2-trifluoro-1-(2-fluoro-4-iodo-3-pyridinyl)ethanone.

Molecular Properties

Compound Name2-fluoro-4-iodopyridine-3-carbaldehyde;4-iodo-3-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridine;4-iodo-3-(trifluoromethyl)-1-tritylpyrazolo[3,4-b]pyridine;2,2,2-trifluoro-1-(2-fluoro-4-iodo-3-pyridinyl)ethanol;2,2,2-trifluoro-1-(2-fluoro-4-iodo-3-pyridinyl)ethanone
PubChem CID160590228
Molecular FormulaC53H29F15I5N9O3
Molecular Weight1759.37 g/mol
Exact Mass1758.74
IUPAC Name2-fluoro-4-iodopyridine-3-carbaldehyde;4-iodo-3-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridine;4-iodo-3-(trifluoromethyl)-1-tritylpyrazolo[3,4-b]pyridine;2,2,2-trifluoro-1-(2-fluoro-4-iodo-3-pyridinyl)ethanol;2,2,2-trifluoro-1-(2-fluoro-4-iodo-3-pyridinyl)ethanone
SMILESFC(F)(F)c1[nH]nc2nccc(I)c12.FC(F)(F)c1nn(C(c2ccccc2)(c2ccccc2)c2ccccc2)c2nccc(I)c12.O=C(c1c(I)ccnc1F)C(F)(F)F.O=Cc1c(I)ccnc1F.OC(c1c(I)ccnc1F)C(F)(F)F
InChIInChI=1S/C26H17F3IN3.C7H4F4INO.C7H2F4INO.C7H3F3IN3.C6H3FINO/c27-26(28,29)23-22-21(30)16-17-31-24(22)33(32-23)25(18-10-4-1-5-11-18,19-12-6-2-7-13-19)20-14-8-3-9-15-20;2*8-6-4(3(12)1-2-13-6)5(14)7(9,10)11;8-7(9,10)5-4-3(11)1-2-12-6(4)14-13-5;7-6-4(3-10)5(8)1-2-9-6/h1-17H;1-2,5,14H;1-2H;1-2H,(H,12,13,14);1-3H
InChIKeyRCXLIJTUPNMVEJ-UHFFFAOYSA-N
XLogP16.11
TPSA165.32 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms85
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001759.37
LogP ≤ 516.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze 2-fluoro-4-iodopyridine-3-carbaldehyde;4-iodo-3-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridine;4-iodo-3-(trifluoromethyl)-1-tritylpyrazolo[3,4-b]pyridine;2,2,2-trifluoro-1-(2-fluoro-4-iodo-3-pyridinyl)ethanol;2,2,2-trifluoro-1-(2-fluoro-4-iodo-3-pyridinyl)ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-iodopyridine-3-carbaldehyde;4-iodo-3-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridine;4-iodo-3-(trifluoromethyl)-1-tritylpyrazolo[3,4-b]pyridine;2,2,2-trifluoro-1-(2-fluoro-4-iodo-3-pyridinyl)ethanol;2,2,2-trifluoro-1-(2-fluoro-4-iodo-3-pyridinyl)ethanone?
The IUPAC name of 2-fluoro-4-iodopyridine-3-carbaldehyde;4-iodo-3-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridine;4-iodo-3-(trifluoromethyl)-1-tritylpyrazolo[3,4-b]pyridine;2,2,2-trifluoro-1-(2-fluoro-4-iodo-3-pyridinyl)ethanol;2,2,2-trifluoro-1-(2-fluoro-4-iodo-3-pyridinyl)ethanone (CID 160590228) is 2-fluoro-4-iodopyridine-3-carbaldehyde;4-iodo-3-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridine;4-iodo-3-(trifluoromethyl)-1-tritylpyrazolo[3,4-b]pyridine;2,2,2-trifluoro-1-(2-fluoro-4-iodo-3-pyridinyl)ethanol;2,2,2-trifluoro-1-(2-fluoro-4-iodo-3-pyridinyl)ethanone.
What is the SMILES notation for 2-fluoro-4-iodopyridine-3-carbaldehyde;4-iodo-3-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridine;4-iodo-3-(trifluoromethyl)-1-tritylpyrazolo[3,4-b]pyridine;2,2,2-trifluoro-1-(2-fluoro-4-iodo-3-pyridinyl)ethanol;2,2,2-trifluoro-1-(2-fluoro-4-iodo-3-pyridinyl)ethanone?
The canonical SMILES for 2-fluoro-4-iodopyridine-3-carbaldehyde;4-iodo-3-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridine;4-iodo-3-(trifluoromethyl)-1-tritylpyrazolo[3,4-b]pyridine;2,2,2-trifluoro-1-(2-fluoro-4-iodo-3-pyridinyl)ethanol;2,2,2-trifluoro-1-(2-fluoro-4-iodo-3-pyridinyl)ethanone is FC(F)(F)c1[nH]nc2nccc(I)c12.FC(F)(F)c1nn(C(c2ccccc2)(c2ccccc2)c2ccccc2)c2nccc(I)c12.O=C(c1c(I)ccnc1F)C(F)(F)F.O=Cc1c(I)ccnc1F.OC(c1c(I)ccnc1F)C(F)(F)F.
What is the InChIKey of 2-fluoro-4-iodopyridine-3-carbaldehyde;4-iodo-3-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridine;4-iodo-3-(trifluoromethyl)-1-tritylpyrazolo[3,4-b]pyridine;2,2,2-trifluoro-1-(2-fluoro-4-iodo-3-pyridinyl)ethanol;2,2,2-trifluoro-1-(2-fluoro-4-iodo-3-pyridinyl)ethanone?
The InChIKey is RCXLIJTUPNMVEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17F3IN3.C7H4F4INO.C7H2F4INO.C7H3F3IN3.C6H3FINO/c27-26(28,29)23-22-21(30)16-17-31-24(22)33(32-23)25(18-10-4-1-5-11-18,19-12-6-2-7-13-19)20-14-8-3-9-15-20;2*8-6-4(3(12)1-2-13-6)5(14)7(9,10)11;8-7(9,10)5-4-3(11)1-2-12-6(4)14-13-5;7-6-4(3-10)5(8)1-2-9-6/h1-17H;1-2,5,14H;1-2H;1-2H,(H,12,13,14);1-3H.
What are the key properties of 2-fluoro-4-iodopyridine-3-carbaldehyde;4-iodo-3-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridine;4-iodo-3-(trifluoromethyl)-1-tritylpyrazolo[3,4-b]pyridine;2,2,2-trifluoro-1-(2-fluoro-4-iodo-3-pyridinyl)ethanol;2,2,2-trifluoro-1-(2-fluoro-4-iodo-3-pyridinyl)ethanone?
2-fluoro-4-iodopyridine-3-carbaldehyde;4-iodo-3-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridine;4-iodo-3-(trifluoromethyl)-1-tritylpyrazolo[3,4-b]pyridine;2,2,2-trifluoro-1-(2-fluoro-4-iodo-3-pyridinyl)ethanol;2,2,2-trifluoro-1-(2-fluoro-4-iodo-3-pyridinyl)ethanone has a molecular weight of 1759.37 g/mol, XLogP of 16.11, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-iodopyridine-3-carbaldehyde;4-iodo-3-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridine;4-iodo-3-(trifluoromethyl)-1-tritylpyrazolo[3,4-b]pyridine;2,2,2-trifluoro-1-(2-fluoro-4-iodo-3-pyridinyl)ethanol;2,2,2-trifluoro-1-(2-fluoro-4-iodo-3-pyridinyl)ethanone is sourced from PubChem (CID 160590228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).