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

C22H21N5O3 — CID 139388169

IUPAC5-[4-[[[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]pyrazol-1-yl]-3-methylpyridine-2-carbonitrile
SMILESCc1cc(-n2cc(CNC[C@H](O)c3ccc4c(c3C)COC4=O)cn2)cnc1C#N
InChIInChI=1S/C22H21N5O3/c1-13-5-16(9-25-20(13)6-23)27-11-15(8-26-27)7-24-10-21(28)17-3-4-18-19(14(17)2)12-30-22(18)29/h3-5,8-9,11,21,24,28H,7,10,12H2,1-2H3/t21-/m0/s1
InChIKeyCHBGUUQKLFOHOW-NRFANRHFSA-N
MW403.44 g/mol
LogP2.25
Rot. Bonds6

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

5-[4-[[[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]pyrazol-1-yl]-3-methylpyridine-2-carbonitrile (PubChem CID 139388169) has the molecular formula C22H21N5O3 and a molecular weight of 403.44 g/mol. Its IUPAC name is 5-[4-[[[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]pyrazol-1-yl]-3-methylpyridine-2-carbonitrile.

Molecular Properties

Compound Name5-[4-[[[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]pyrazol-1-yl]-3-methylpyridine-2-carbonitrile
PubChem CID139388169
Molecular FormulaC22H21N5O3
Molecular Weight403.44 g/mol
Exact Mass403.16
IUPAC Name5-[4-[[[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]pyrazol-1-yl]-3-methylpyridine-2-carbonitrile
SMILESCc1cc(-n2cc(CNC[C@H](O)c3ccc4c(c3C)COC4=O)cn2)cnc1C#N
InChIInChI=1S/C22H21N5O3/c1-13-5-16(9-25-20(13)6-23)27-11-15(8-26-27)7-24-10-21(28)17-3-4-18-19(14(17)2)12-30-22(18)29/h3-5,8-9,11,21,24,28H,7,10,12H2,1-2H3/t21-/m0/s1
InChIKeyCHBGUUQKLFOHOW-NRFANRHFSA-N
XLogP2.25
TPSA113.06 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.44
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[[[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]pyrazol-1-yl]-3-methylpyridine-2-carbonitrile?
The IUPAC name of 5-[4-[[[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]pyrazol-1-yl]-3-methylpyridine-2-carbonitrile (CID 139388169) is 5-[4-[[[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]pyrazol-1-yl]-3-methylpyridine-2-carbonitrile.
What is the SMILES notation for 5-[4-[[[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]pyrazol-1-yl]-3-methylpyridine-2-carbonitrile?
The canonical SMILES for 5-[4-[[[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]pyrazol-1-yl]-3-methylpyridine-2-carbonitrile is Cc1cc(-n2cc(CNC[C@H](O)c3ccc4c(c3C)COC4=O)cn2)cnc1C#N.
What is the InChIKey of 5-[4-[[[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]pyrazol-1-yl]-3-methylpyridine-2-carbonitrile?
The InChIKey is CHBGUUQKLFOHOW-NRFANRHFSA-N. The full InChI is InChI=1S/C22H21N5O3/c1-13-5-16(9-25-20(13)6-23)27-11-15(8-26-27)7-24-10-21(28)17-3-4-18-19(14(17)2)12-30-22(18)29/h3-5,8-9,11,21,24,28H,7,10,12H2,1-2H3/t21-/m0/s1.
What are the key properties of 5-[4-[[[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]pyrazol-1-yl]-3-methylpyridine-2-carbonitrile?
5-[4-[[[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]pyrazol-1-yl]-3-methylpyridine-2-carbonitrile has a molecular weight of 403.44 g/mol, XLogP of 2.25, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[[[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]pyrazol-1-yl]-3-methylpyridine-2-carbonitrile is sourced from PubChem (CID 139388169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).