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

C23H23N5O4 — CID 139388322

IUPAC6-[4-[[[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]pyrazol-1-yl]-4-methoxy-2-methylpyridine-3-carbonitrile
SMILESCOc1cc(-n2cc(CNC[C@H](O)c3ccc4c(c3C)COC4=O)cn2)nc(C)c1C#N
InChIInChI=1S/C23H23N5O4/c1-13-16(4-5-17-19(13)12-32-23(17)30)20(29)10-25-8-15-9-26-28(11-15)22-6-21(31-3)18(7-24)14(2)27-22/h4-6,9,11,20,25,29H,8,10,12H2,1-3H3/t20-/m0/s1
InChIKeyGNODACXXCXRQBC-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]pyrazol-1-yl]-4-methoxy-2-methylpyridine-3-carbonitrile

6-[4-[[[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]pyrazol-1-yl]-4-methoxy-2-methylpyridine-3-carbonitrile (PubChem CID 139388322) 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]pyrazol-1-yl]-4-methoxy-2-methylpyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[4-[[[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]pyrazol-1-yl]-4-methoxy-2-methylpyridine-3-carbonitrile
PubChem CID139388322
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]pyrazol-1-yl]-4-methoxy-2-methylpyridine-3-carbonitrile
SMILESCOc1cc(-n2cc(CNC[C@H](O)c3ccc4c(c3C)COC4=O)cn2)nc(C)c1C#N
InChIInChI=1S/C23H23N5O4/c1-13-16(4-5-17-19(13)12-32-23(17)30)20(29)10-25-8-15-9-26-28(11-15)22-6-21(31-3)18(7-24)14(2)27-22/h4-6,9,11,20,25,29H,8,10,12H2,1-3H3/t20-/m0/s1
InChIKeyGNODACXXCXRQBC-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]pyrazol-1-yl]-4-methoxy-2-methylpyridine-3-carbonitrile with MolForge

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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]pyrazol-1-yl]-4-methoxy-2-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]pyrazol-1-yl]-4-methoxy-2-methylpyridine-3-carbonitrile (CID 139388322) is 6-[4-[[[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]pyrazol-1-yl]-4-methoxy-2-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]pyrazol-1-yl]-4-methoxy-2-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]pyrazol-1-yl]-4-methoxy-2-methylpyridine-3-carbonitrile is COc1cc(-n2cc(CNC[C@H](O)c3ccc4c(c3C)COC4=O)cn2)nc(C)c1C#N.
What is the InChIKey of 6-[4-[[[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]pyrazol-1-yl]-4-methoxy-2-methylpyridine-3-carbonitrile?
The InChIKey is GNODACXXCXRQBC-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H23N5O4/c1-13-16(4-5-17-19(13)12-32-23(17)30)20(29)10-25-8-15-9-26-28(11-15)22-6-21(31-3)18(7-24)14(2)27-22/h4-6,9,11,20,25,29H,8,10,12H2,1-3H3/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]pyrazol-1-yl]-4-methoxy-2-methylpyridine-3-carbonitrile?
6-[4-[[[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]pyrazol-1-yl]-4-methoxy-2-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]pyrazol-1-yl]-4-methoxy-2-methylpyridine-3-carbonitrile is sourced from PubChem (CID 139388322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).