2-fluoro-4-[5-[[[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]-2-pyridinyl]benzonitrile

C24H20FN3O3 — CID 134523785

IUPAC2-fluoro-4-[5-[[[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]-2-pyridinyl]benzonitrile
SMILESCc1c(C(O)CNCc2ccc(-c3ccc(C#N)c(F)c3)nc2)ccc2c1COC2=O
InChIInChI=1S/C24H20FN3O3/c1-14-18(5-6-19-20(14)13-31-24(19)30)23(29)12-27-10-15-2-7-22(28-11-15)16-3-4-17(9-26)21(25)8-16/h2-8,11,23,27,29H,10,12-13H2,1H3
InChIKeyYBQMLHCUQXMXAD-UHFFFAOYSA-N
MW417.44 g/mol
LogP3.56
Rot. Bonds6

About 2-fluoro-4-[5-[[[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]-2-pyridinyl]benzonitrile

2-fluoro-4-[5-[[[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]-2-pyridinyl]benzonitrile (PubChem CID 134523785) has the molecular formula C24H20FN3O3 and a molecular weight of 417.44 g/mol. Its IUPAC name is 2-fluoro-4-[5-[[[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]-2-pyridinyl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-4-[5-[[[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]-2-pyridinyl]benzonitrile
PubChem CID134523785
Molecular FormulaC24H20FN3O3
Molecular Weight417.44 g/mol
Exact Mass417.15
IUPAC Name2-fluoro-4-[5-[[[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]-2-pyridinyl]benzonitrile
SMILESCc1c(C(O)CNCc2ccc(-c3ccc(C#N)c(F)c3)nc2)ccc2c1COC2=O
InChIInChI=1S/C24H20FN3O3/c1-14-18(5-6-19-20(14)13-31-24(19)30)23(29)12-27-10-15-2-7-22(28-11-15)16-3-4-17(9-26)21(25)8-16/h2-8,11,23,27,29H,10,12-13H2,1H3
InChIKeyYBQMLHCUQXMXAD-UHFFFAOYSA-N
XLogP3.56
TPSA95.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.44
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-fluoro-4-[5-[[[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]-2-pyridinyl]benzonitrile with MolForge

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Related Compounds

4-(2-{[(2R)-2-Hydroxy-2-(3-pyridinyl)ethyl]amino}ethyl)-3-isobutyl-4-biphenylcarboxylic acid
CID 11235459
6-(1-hydroxy-2-{4-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-1,3-dihydro-2-benzofuran-5-yl)ethyl]piperazin-1-yl}ethyl)-4-methylpyridine-3-carbonitrile
CID 49802220
6-(1-Hydroxy-2-{4-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-1,3-dihydro-2-benzofuran-5-yl)ethyl]piperazin-1-yl}ethyl)-5-methylpyridine-3-carbonitrile
CID 49802221
5-Chloro-6-[1-hydroxy-2-[4-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-isobenzofuran-5-yl)ethyl]piperazin-1-yl]ethyl]pyridine-3-carbonitrile
CID 49802222
6-[1-Hydroxy-2-[4-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-isobenzofuran-5-yl)ethyl]piperazin-1-yl]ethyl]-2-methyl-pyridine-3-carbonitrile
CID 59568650
6-[(1R)-1-hydroxy-2-[4-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperazin-1-yl]ethyl]pyridine-3-carbonitrile
CID 68431603
6-[(1S)-1-hydroxy-2-[4-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperazin-1-yl]ethyl]pyridine-3-carbonitrile
CID 68432911
Oxolan-2-ylmethyl 3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]benzoate
CID 71140511
5-[8-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-2,8-diazaspiro[4.5]decan-2-yl]pyridine-2-carbonitrile
CID 117852221
5-[8-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-2,8-diazaspiro[4.5]decan-2-yl]-3-methylpyridine-2-carbonitrile
CID 117852234
5-[8-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-2,8-diazaspiro[4.5]decan-2-yl]pyridine-3-carbonitrile
CID 117852380
US10723723, Example 128
CID 139388176

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[5-[[[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]-2-pyridinyl]benzonitrile?
The IUPAC name of 2-fluoro-4-[5-[[[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]-2-pyridinyl]benzonitrile (CID 134523785) is 2-fluoro-4-[5-[[[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]-2-pyridinyl]benzonitrile.
What is the SMILES notation for 2-fluoro-4-[5-[[[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]-2-pyridinyl]benzonitrile?
The canonical SMILES for 2-fluoro-4-[5-[[[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]-2-pyridinyl]benzonitrile is Cc1c(C(O)CNCc2ccc(-c3ccc(C#N)c(F)c3)nc2)ccc2c1COC2=O.
What is the InChIKey of 2-fluoro-4-[5-[[[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]-2-pyridinyl]benzonitrile?
The InChIKey is YBQMLHCUQXMXAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20FN3O3/c1-14-18(5-6-19-20(14)13-31-24(19)30)23(29)12-27-10-15-2-7-22(28-11-15)16-3-4-17(9-26)21(25)8-16/h2-8,11,23,27,29H,10,12-13H2,1H3.
What are the key properties of 2-fluoro-4-[5-[[[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]-2-pyridinyl]benzonitrile?
2-fluoro-4-[5-[[[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]-2-pyridinyl]benzonitrile has a molecular weight of 417.44 g/mol, XLogP of 3.56, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[5-[[[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]-2-pyridinyl]benzonitrile is sourced from PubChem (CID 134523785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).