6-[4-[[[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]-5-methoxypyrazol-1-yl]-4-methylpyridine-3-carbonitrile

C23H23N5O4 — CID 134523724

IUPAC6-[4-[[[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]-5-methoxypyrazol-1-yl]-4-methylpyridine-3-carbonitrile
SMILESCOc1c(CNC[C@H](O)c2ccc3c(c2C)COC3=O)cnn1-c1cc(C)c(C#N)cn1
InChIInChI=1S/C23H23N5O4/c1-13-6-21(26-9-15(13)7-24)28-22(31-3)16(10-27-28)8-25-11-20(29)17-4-5-18-19(14(17)2)12-32-23(18)30/h4-6,9-10,20,25,29H,8,11-12H2,1-3H3/t20-/m0/s1
InChIKeySEXFZRGPLIRTBW-FQEVSTJZSA-N
MW433.47 g/mol
LogP2.26
Rot. Bonds7

About 6-[4-[[[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]-5-methoxypyrazol-1-yl]-4-methylpyridine-3-carbonitrile

6-[4-[[[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]-5-methoxypyrazol-1-yl]-4-methylpyridine-3-carbonitrile (PubChem CID 134523724) has the molecular formula C23H23N5O4 and a molecular weight of 433.47 g/mol. Its IUPAC name is 6-[4-[[[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]-5-methoxypyrazol-1-yl]-4-methylpyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[4-[[[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]-5-methoxypyrazol-1-yl]-4-methylpyridine-3-carbonitrile
PubChem CID134523724
Molecular FormulaC23H23N5O4
Molecular Weight433.47 g/mol
Exact Mass433.18
IUPAC Name6-[4-[[[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]-5-methoxypyrazol-1-yl]-4-methylpyridine-3-carbonitrile
SMILESCOc1c(CNC[C@H](O)c2ccc3c(c2C)COC3=O)cnn1-c1cc(C)c(C#N)cn1
InChIInChI=1S/C23H23N5O4/c1-13-6-21(26-9-15(13)7-24)28-22(31-3)16(10-27-28)8-25-11-20(29)17-4-5-18-19(14(17)2)12-32-23(18)30/h4-6,9-10,20,25,29H,8,11-12H2,1-3H3/t20-/m0/s1
InChIKeySEXFZRGPLIRTBW-FQEVSTJZSA-N
XLogP2.26
TPSA122.29 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.47
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 6-[4-[[[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]-5-methoxypyrazol-1-yl]-4-methylpyridine-3-carbonitrile with MolForge

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Related Compounds

US10501449, Example 1-I
CID 137350993
US10501449, Example 110-I
CID 137351134
US10501449, Example 244-II
CID 137351184
US10501449, Example 2-I
CID 137351580
US10723723, Example 93
CID 139388202
5-[(1R)-1-hydroxy-2-[4-[(2R)-2-hydroxy-2-[6-(tetrazol-1-yl)-3-pyridinyl]ethyl]piperazin-1-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one
CID 71557521
5-[(1R)-1-hydroxy-2-[4-[(2S)-2-hydroxy-2-[6-(tetrazol-1-yl)-3-pyridinyl]ethyl]piperazin-1-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one
CID 71557672
2-[5-[(4-Cyano-2-methylphenyl)methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid
CID 86725619
2-[5-[(2,4-Dimethylphenyl)methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid
CID 90205145
2-[5-[(2-Ethyl-4-methylphenyl)methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid
CID 90205194
2-[5-[(4-Cyano-2-ethylphenyl)methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid
CID 90205651
2-[5-[(2-Cyano-4-methylphenyl)methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid
CID 90205742

Frequently Asked Questions

What is the IUPAC name of 6-[4-[[[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]-5-methoxypyrazol-1-yl]-4-methylpyridine-3-carbonitrile?
The IUPAC name of 6-[4-[[[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]-5-methoxypyrazol-1-yl]-4-methylpyridine-3-carbonitrile (CID 134523724) is 6-[4-[[[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]-5-methoxypyrazol-1-yl]-4-methylpyridine-3-carbonitrile.
What is the SMILES notation for 6-[4-[[[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]-5-methoxypyrazol-1-yl]-4-methylpyridine-3-carbonitrile?
The canonical SMILES for 6-[4-[[[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]-5-methoxypyrazol-1-yl]-4-methylpyridine-3-carbonitrile is COc1c(CNC[C@H](O)c2ccc3c(c2C)COC3=O)cnn1-c1cc(C)c(C#N)cn1.
What is the InChIKey of 6-[4-[[[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]-5-methoxypyrazol-1-yl]-4-methylpyridine-3-carbonitrile?
The InChIKey is SEXFZRGPLIRTBW-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H23N5O4/c1-13-6-21(26-9-15(13)7-24)28-22(31-3)16(10-27-28)8-25-11-20(29)17-4-5-18-19(14(17)2)12-32-23(18)30/h4-6,9-10,20,25,29H,8,11-12H2,1-3H3/t20-/m0/s1.
What are the key properties of 6-[4-[[[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]-5-methoxypyrazol-1-yl]-4-methylpyridine-3-carbonitrile?
6-[4-[[[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]-5-methoxypyrazol-1-yl]-4-methylpyridine-3-carbonitrile has a molecular weight of 433.47 g/mol, XLogP of 2.26, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[[[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]-5-methoxypyrazol-1-yl]-4-methylpyridine-3-carbonitrile is sourced from PubChem (CID 134523724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).