4-methyl-6-[4-[[(3R)-3-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]pyrazol-1-yl]pyridine-3-carbonitrile

C24H24N6O2 — CID 137351580

IUPAC4-methyl-6-[4-[[(3R)-3-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]pyrazol-1-yl]pyridine-3-carbonitrile
SMILESCc1cc(-n2cc(CN3CCN[C@H](c4ccc5c(c4C)COC5=O)C3)cn2)ncc1C#N
InChIInChI=1S/C24H24N6O2/c1-15-7-23(27-10-18(15)8-25)30-12-17(9-28-30)11-29-6-5-26-22(13-29)19-3-4-20-21(16(19)2)14-32-24(20)31/h3-4,7,9-10,12,22,26H,5-6,11,13-14H2,1-2H3/t22-/m0/s1
InChIKeyDROCQKKPPKNLHA-QFIPXVFZSA-N
MW428.50 g/mol
LogP2.57
Rot. Bonds4

About 4-methyl-6-[4-[[(3R)-3-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]pyrazol-1-yl]pyridine-3-carbonitrile

4-methyl-6-[4-[[(3R)-3-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]pyrazol-1-yl]pyridine-3-carbonitrile (PubChem CID 137351580) has the molecular formula C24H24N6O2 and a molecular weight of 428.50 g/mol. Its IUPAC name is 4-methyl-6-[4-[[(3R)-3-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]pyrazol-1-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name4-methyl-6-[4-[[(3R)-3-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]pyrazol-1-yl]pyridine-3-carbonitrile
PubChem CID137351580
Molecular FormulaC24H24N6O2
Molecular Weight428.50 g/mol
Exact Mass428.20
IUPAC Name4-methyl-6-[4-[[(3R)-3-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]pyrazol-1-yl]pyridine-3-carbonitrile
SMILESCc1cc(-n2cc(CN3CCN[C@H](c4ccc5c(c4C)COC5=O)C3)cn2)ncc1C#N
InChIInChI=1S/C24H24N6O2/c1-15-7-23(27-10-18(15)8-25)30-12-17(9-28-30)11-29-6-5-26-22(13-29)19-3-4-20-21(16(19)2)14-32-24(20)31/h3-4,7,9-10,12,22,26H,5-6,11,13-14H2,1-2H3/t22-/m0/s1
InChIKeyDROCQKKPPKNLHA-QFIPXVFZSA-N
XLogP2.57
TPSA96.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.50
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-6-[4-[[(3R)-3-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]pyrazol-1-yl]pyridine-3-carbonitrile?
The IUPAC name of 4-methyl-6-[4-[[(3R)-3-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]pyrazol-1-yl]pyridine-3-carbonitrile (CID 137351580) is 4-methyl-6-[4-[[(3R)-3-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]pyrazol-1-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 4-methyl-6-[4-[[(3R)-3-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]pyrazol-1-yl]pyridine-3-carbonitrile?
The canonical SMILES for 4-methyl-6-[4-[[(3R)-3-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]pyrazol-1-yl]pyridine-3-carbonitrile is Cc1cc(-n2cc(CN3CCN[C@H](c4ccc5c(c4C)COC5=O)C3)cn2)ncc1C#N.
What is the InChIKey of 4-methyl-6-[4-[[(3R)-3-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]pyrazol-1-yl]pyridine-3-carbonitrile?
The InChIKey is DROCQKKPPKNLHA-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H24N6O2/c1-15-7-23(27-10-18(15)8-25)30-12-17(9-28-30)11-29-6-5-26-22(13-29)19-3-4-20-21(16(19)2)14-32-24(20)31/h3-4,7,9-10,12,22,26H,5-6,11,13-14H2,1-2H3/t22-/m0/s1.
What are the key properties of 4-methyl-6-[4-[[(3R)-3-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]pyrazol-1-yl]pyridine-3-carbonitrile?
4-methyl-6-[4-[[(3R)-3-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]pyrazol-1-yl]pyridine-3-carbonitrile has a molecular weight of 428.50 g/mol, XLogP of 2.57, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-6-[4-[[(3R)-3-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]pyrazol-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 137351580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).