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

C25H26N6O2 — CID 158412576

IUPAC3-methyl-2-[4-[[(5R)-3-methyl-5-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]pyrazol-1-yl]pyridine-4-carbonitrile
SMILESCc1c(C#N)ccnc1-n1cc(CN2CC(C)N[C@H](c3ccc4c(c3C)COC4=O)C2)cn1
InChIInChI=1S/C25H26N6O2/c1-15-10-30(11-18-9-28-31(12-18)24-16(2)19(8-26)6-7-27-24)13-23(29-15)20-4-5-21-22(17(20)3)14-33-25(21)32/h4-7,9,12,15,23,29H,10-11,13-14H2,1-3H3/t15?,23-/m0/s1
InChIKeyGZMKVQTZUUOARO-GMTBNIFVSA-N
MW442.52 g/mol
LogP2.96
Rot. Bonds4

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

3-methyl-2-[4-[[(5R)-3-methyl-5-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]pyrazol-1-yl]pyridine-4-carbonitrile (PubChem CID 158412576) has the molecular formula C25H26N6O2 and a molecular weight of 442.52 g/mol. Its IUPAC name is 3-methyl-2-[4-[[(5R)-3-methyl-5-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]pyrazol-1-yl]pyridine-4-carbonitrile.

Molecular Properties

Compound Name3-methyl-2-[4-[[(5R)-3-methyl-5-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]pyrazol-1-yl]pyridine-4-carbonitrile
PubChem CID158412576
Molecular FormulaC25H26N6O2
Molecular Weight442.52 g/mol
Exact Mass442.21
IUPAC Name3-methyl-2-[4-[[(5R)-3-methyl-5-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]pyrazol-1-yl]pyridine-4-carbonitrile
SMILESCc1c(C#N)ccnc1-n1cc(CN2CC(C)N[C@H](c3ccc4c(c3C)COC4=O)C2)cn1
InChIInChI=1S/C25H26N6O2/c1-15-10-30(11-18-9-28-31(12-18)24-16(2)19(8-26)6-7-27-24)13-23(29-15)20-4-5-21-22(17(20)3)14-33-25(21)32/h4-7,9,12,15,23,29H,10-11,13-14H2,1-3H3/t15?,23-/m0/s1
InChIKeyGZMKVQTZUUOARO-GMTBNIFVSA-N
XLogP2.96
TPSA96.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.52
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Related Compounds

5-[(2R,6S)-4-[[1-(2-methoxypyrimidin-5-yl)pyrazol-4-yl]methyl]-6-methylpiperazin-2-yl]-4-methyl-3H-2-benzofuran-1-one
CID 137350864
4-methyl-5-[(2R,6S)-6-methyl-4-[[1-(5-methylsulfonyl-2-pyridinyl)pyrazol-4-yl]methyl]piperazin-2-yl]-3H-2-benzofuran-1-one
CID 137351049
N-methyl-N-[6-[4-[[(3S,5R)-3-methyl-5-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]pyrazol-1-yl]-2-pyridinyl]methanesulfonamide
CID 137350616
3-[3-methyl-5-[4-[[(3S,5R)-3-methyl-5-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]pyrazol-1-yl]phenyl]-1,3-oxazolidin-2-one
CID 137350989
4-methyl-2-[4-[[(3R)-3-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]pyrazol-1-yl]pyrimidine-5-carbonitrile
CID 137350996
4-methoxy-2-[4-[[(3S,5R)-3-methyl-5-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]imidazol-1-yl]pyrimidine-5-carbonitrile
CID 137351126
2,4-dimethyl-6-[4-[[(3S,5R)-3-methyl-5-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]triazol-2-yl]pyridine-3-carbonitrile
CID 137351128
6-[4-[[(6R)-2,2-dimethyl-6-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)morpholin-4-yl]methyl]pyrazol-1-yl]-4-methylpyridine-3-carbonitrile
CID 177375894
6-[4-[[(3R,5S)-3-(3,3-dideuterio-4-methyl-1-oxo-2-benzofuran-5-yl)-5-methylpiperazin-1-yl]methyl]triazol-2-yl]-4-methylpyridine-3-carbonitrile
CID 137351018
5-[(2R,6R)-6-amino-4-[(6-bromo-3-pyridinyl)methyl]piperazin-2-yl]-4-methyl-3H-2-benzofuran-1-one
CID 170287292
4-methyl-5-[4-[[2-(4-methylpyrazol-1-yl)pyrimidin-5-yl]methyl]piperazin-2-yl]-3H-2-benzofuran-1-one
CID 146461884
3-methyl-1-[6-[[3-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]-3-pyridinyl]pyrazole-4-carbonitrile
CID 135390672

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[4-[[(5R)-3-methyl-5-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]pyrazol-1-yl]pyridine-4-carbonitrile?
The IUPAC name of 3-methyl-2-[4-[[(5R)-3-methyl-5-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]pyrazol-1-yl]pyridine-4-carbonitrile (CID 158412576) is 3-methyl-2-[4-[[(5R)-3-methyl-5-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]pyrazol-1-yl]pyridine-4-carbonitrile.
What is the SMILES notation for 3-methyl-2-[4-[[(5R)-3-methyl-5-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]pyrazol-1-yl]pyridine-4-carbonitrile?
The canonical SMILES for 3-methyl-2-[4-[[(5R)-3-methyl-5-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]pyrazol-1-yl]pyridine-4-carbonitrile is Cc1c(C#N)ccnc1-n1cc(CN2CC(C)N[C@H](c3ccc4c(c3C)COC4=O)C2)cn1.
What is the InChIKey of 3-methyl-2-[4-[[(5R)-3-methyl-5-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]pyrazol-1-yl]pyridine-4-carbonitrile?
The InChIKey is GZMKVQTZUUOARO-GMTBNIFVSA-N. The full InChI is InChI=1S/C25H26N6O2/c1-15-10-30(11-18-9-28-31(12-18)24-16(2)19(8-26)6-7-27-24)13-23(29-15)20-4-5-21-22(17(20)3)14-33-25(21)32/h4-7,9,12,15,23,29H,10-11,13-14H2,1-3H3/t15?,23-/m0/s1.
What are the key properties of 3-methyl-2-[4-[[(5R)-3-methyl-5-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]pyrazol-1-yl]pyridine-4-carbonitrile?
3-methyl-2-[4-[[(5R)-3-methyl-5-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]pyrazol-1-yl]pyridine-4-carbonitrile has a molecular weight of 442.52 g/mol, XLogP of 2.96, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[4-[[(5R)-3-methyl-5-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]pyrazol-1-yl]pyridine-4-carbonitrile is sourced from PubChem (CID 158412576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).