2-(4-cyano-3-fluorophenyl)-6-iodo-3-(1-methylindazol-5-yl)pyridine-4-carbonitrile

C21H11FIN5 — CID 169103121

IUPAC2-(4-cyano-3-fluorophenyl)-6-iodo-3-(1-methylindazol-5-yl)pyridine-4-carbonitrile
SMILESCn1ncc2cc(-c3c(C#N)cc(I)nc3-c3ccc(C#N)c(F)c3)ccc21
InChIInChI=1S/C21H11FIN5/c1-28-18-5-4-12(6-16(18)11-26-28)20-15(10-25)8-19(23)27-21(20)13-2-3-14(9-24)17(22)7-13/h2-8,11H,1H3
InChIKeyWWEFDCVRKBFHBW-UHFFFAOYSA-N
MW479.26 g/mol
LogP4.79
Rot. Bonds2

About 2-(4-cyano-3-fluorophenyl)-6-iodo-3-(1-methylindazol-5-yl)pyridine-4-carbonitrile

2-(4-cyano-3-fluorophenyl)-6-iodo-3-(1-methylindazol-5-yl)pyridine-4-carbonitrile (PubChem CID 169103121) has the molecular formula C21H11FIN5 and a molecular weight of 479.26 g/mol. Its IUPAC name is 2-(4-cyano-3-fluorophenyl)-6-iodo-3-(1-methylindazol-5-yl)pyridine-4-carbonitrile.

Molecular Properties

Compound Name2-(4-cyano-3-fluorophenyl)-6-iodo-3-(1-methylindazol-5-yl)pyridine-4-carbonitrile
PubChem CID169103121
Molecular FormulaC21H11FIN5
Molecular Weight479.26 g/mol
Exact Mass479.00
IUPAC Name2-(4-cyano-3-fluorophenyl)-6-iodo-3-(1-methylindazol-5-yl)pyridine-4-carbonitrile
SMILESCn1ncc2cc(-c3c(C#N)cc(I)nc3-c3ccc(C#N)c(F)c3)ccc21
InChIInChI=1S/C21H11FIN5/c1-28-18-5-4-12(6-16(18)11-26-28)20-15(10-25)8-19(23)27-21(20)13-2-3-14(9-24)17(22)7-13/h2-8,11H,1H3
InChIKeyWWEFDCVRKBFHBW-UHFFFAOYSA-N
XLogP4.79
TPSA78.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.26
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Nerispirdine
CID 3081185
2-(4-Fluorophenyl)-6-methyl-3-(pyridin-4-yl)pyrazolo[1,5-a]pyridine
CID 9814925
2-(4-Fluorophenyl)-3-(4-pyridinyl)pyrazolo[1,5-a]pyridine
CID 9857146
6-Cyano-2-(4-fluorophenyl)-3-(4-pyridinyl)pyrazolo[1,5-a]pyridine
CID 9922847
6-Fluoro-2-(4-fluorophenyl)-3-(pyridin-4-yl)pyrazolo[1,5-a]pyridine
CID 9944397
2-Phenyl-2H-pyrazolo[4,3-c]quinoline
CID 11470612
3-[2-Fluoro-5-(trifluoromethyl)phenyl]-1-(pyrazin-2-ylmethyl)indazole
CID 73504556
3-[2-Fluoro-5-(trifluoromethyl)phenyl]-7-methyl-1-(pyrazin-2-ylmethyl)indazole
CID 73504557
Nerispirdine hydrochloride
CID 9818503
7-Fluoro-3-[2-fluoro-5-(trifluoromethyl)phenyl]-1-(pyrazin-2-ylmethyl)indazole
CID 134611927
6-(2-fluoro-6-methylphenyl)-1-[4-(4-methylpiperazin-1-yl)phenyl]-1H-indazole-5-carbonitrile
CID 155817684
3-phenyl-5-(pyridin-4-yl)-1H-indazole
CID 9878588

Frequently Asked Questions

What is the IUPAC name of 2-(4-cyano-3-fluorophenyl)-6-iodo-3-(1-methylindazol-5-yl)pyridine-4-carbonitrile?
The IUPAC name of 2-(4-cyano-3-fluorophenyl)-6-iodo-3-(1-methylindazol-5-yl)pyridine-4-carbonitrile (CID 169103121) is 2-(4-cyano-3-fluorophenyl)-6-iodo-3-(1-methylindazol-5-yl)pyridine-4-carbonitrile.
What is the SMILES notation for 2-(4-cyano-3-fluorophenyl)-6-iodo-3-(1-methylindazol-5-yl)pyridine-4-carbonitrile?
The canonical SMILES for 2-(4-cyano-3-fluorophenyl)-6-iodo-3-(1-methylindazol-5-yl)pyridine-4-carbonitrile is Cn1ncc2cc(-c3c(C#N)cc(I)nc3-c3ccc(C#N)c(F)c3)ccc21.
What is the InChIKey of 2-(4-cyano-3-fluorophenyl)-6-iodo-3-(1-methylindazol-5-yl)pyridine-4-carbonitrile?
The InChIKey is WWEFDCVRKBFHBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H11FIN5/c1-28-18-5-4-12(6-16(18)11-26-28)20-15(10-25)8-19(23)27-21(20)13-2-3-14(9-24)17(22)7-13/h2-8,11H,1H3.
What are the key properties of 2-(4-cyano-3-fluorophenyl)-6-iodo-3-(1-methylindazol-5-yl)pyridine-4-carbonitrile?
2-(4-cyano-3-fluorophenyl)-6-iodo-3-(1-methylindazol-5-yl)pyridine-4-carbonitrile has a molecular weight of 479.26 g/mol, XLogP of 4.79, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyano-3-fluorophenyl)-6-iodo-3-(1-methylindazol-5-yl)pyridine-4-carbonitrile is sourced from PubChem (CID 169103121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).