4-[[1-(5-cyano-4-methyl-2-pyridinyl)pyrazol-4-yl]methyl]-2-methyl-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazine-1-carboxylic acid

C26H26N6O4 — CID 156529459

IUPAC4-[[1-(5-cyano-4-methyl-2-pyridinyl)pyrazol-4-yl]methyl]-2-methyl-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazine-1-carboxylic acid
SMILESCc1cc(-n2cc(CN3CCN(C(=O)O)C(C)(c4ccc5c(c4C)COC5=O)C3)cn2)ncc1C#N
InChIInChI=1S/C26H26N6O4/c1-16-8-23(28-11-19(16)9-27)32-13-18(10-29-32)12-30-6-7-31(25(34)35)26(3,15-30)22-5-4-20-21(17(22)2)14-36-24(20)33/h4-5,8,10-11,13H,6-7,12,14-15H2,1-3H3,(H,34,35)
InChIKeyXJKYTGVGZMJTCW-UHFFFAOYSA-N
MW486.53 g/mol
LogP3.14
Rot. Bonds4

About 4-[[1-(5-cyano-4-methyl-2-pyridinyl)pyrazol-4-yl]methyl]-2-methyl-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazine-1-carboxylic acid

4-[[1-(5-cyano-4-methyl-2-pyridinyl)pyrazol-4-yl]methyl]-2-methyl-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazine-1-carboxylic acid (PubChem CID 156529459) has the molecular formula C26H26N6O4 and a molecular weight of 486.53 g/mol. Its IUPAC name is 4-[[1-(5-cyano-4-methyl-2-pyridinyl)pyrazol-4-yl]methyl]-2-methyl-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[[1-(5-cyano-4-methyl-2-pyridinyl)pyrazol-4-yl]methyl]-2-methyl-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazine-1-carboxylic acid
PubChem CID156529459
Molecular FormulaC26H26N6O4
Molecular Weight486.53 g/mol
Exact Mass486.20
IUPAC Name4-[[1-(5-cyano-4-methyl-2-pyridinyl)pyrazol-4-yl]methyl]-2-methyl-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazine-1-carboxylic acid
SMILESCc1cc(-n2cc(CN3CCN(C(=O)O)C(C)(c4ccc5c(c4C)COC5=O)C3)cn2)ncc1C#N
InChIInChI=1S/C26H26N6O4/c1-16-8-23(28-11-19(16)9-27)32-13-18(10-29-32)12-30-6-7-31(25(34)35)26(3,15-30)22-5-4-20-21(17(22)2)14-36-24(20)33/h4-5,8,10-11,13H,6-7,12,14-15H2,1-3H3,(H,34,35)
InChIKeyXJKYTGVGZMJTCW-UHFFFAOYSA-N
XLogP3.14
TPSA124.58 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.53
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 4-[[1-(5-cyano-4-methyl-2-pyridinyl)pyrazol-4-yl]methyl]-2-methyl-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazine-1-carboxylic acid with MolForge

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Related Compounds

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-[[[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]pyrazol-1-yl]-4-methylpyridine-3-carbonitrile
CID 134531192
2-[[1-(5-cyano-4-methyl-2-pyridinyl)pyrazol-4-yl]methyl-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]acetamide
CID 134531382
6-[4-[[2-hydroxypropyl-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]pyrazol-1-yl]-4-methylpyridine-3-carbonitrile
CID 146481813
6-[4-[1-hydroxy-2-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)morpholin-4-yl]ethyl]pyrazol-1-yl]-4-methylpyridine-3-carbonitrile
CID 137350610
N-[(1R)-2-[[1-(5-cyano-4-methyl-2-pyridinyl)pyrazol-4-yl]methylamino]-1-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-N-methylmethanesulfonamide
CID 139388133
6-[4-[[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethylamino]methyl]pyrazol-1-yl]-4-pyrrolidin-1-ylpyridine-3-carbonitrile
CID 166852707
6-[4-[[[(2R)-2-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]pyrazol-1-yl]-4-methylpyridine-3-carbonitrile
CID 139388345
6-[4-[[[2-(2-methoxyethylamino)-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]pyrazol-1-yl]-4-methylpyridine-3-carbonitrile
CID 139388250
4-methyl-6-[3-methyl-4-[[3-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]pyrazol-1-yl]pyridine-3-carbonitrile
CID 137351096
6-[(1S)-1-hydroxy-2-[4-[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperazin-1-yl]ethyl]-4-methylpyridine-3-carbonitrile
CID 91439958
6-[4-[[3,3-dimethyl-5-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]triazol-2-yl]-4-methylpyridine-3-carbonitrile
CID 137350962

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(5-cyano-4-methyl-2-pyridinyl)pyrazol-4-yl]methyl]-2-methyl-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazine-1-carboxylic acid?
The IUPAC name of 4-[[1-(5-cyano-4-methyl-2-pyridinyl)pyrazol-4-yl]methyl]-2-methyl-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazine-1-carboxylic acid (CID 156529459) is 4-[[1-(5-cyano-4-methyl-2-pyridinyl)pyrazol-4-yl]methyl]-2-methyl-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazine-1-carboxylic acid.
What is the SMILES notation for 4-[[1-(5-cyano-4-methyl-2-pyridinyl)pyrazol-4-yl]methyl]-2-methyl-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazine-1-carboxylic acid?
The canonical SMILES for 4-[[1-(5-cyano-4-methyl-2-pyridinyl)pyrazol-4-yl]methyl]-2-methyl-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazine-1-carboxylic acid is Cc1cc(-n2cc(CN3CCN(C(=O)O)C(C)(c4ccc5c(c4C)COC5=O)C3)cn2)ncc1C#N.
What is the InChIKey of 4-[[1-(5-cyano-4-methyl-2-pyridinyl)pyrazol-4-yl]methyl]-2-methyl-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazine-1-carboxylic acid?
The InChIKey is XJKYTGVGZMJTCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N6O4/c1-16-8-23(28-11-19(16)9-27)32-13-18(10-29-32)12-30-6-7-31(25(34)35)26(3,15-30)22-5-4-20-21(17(22)2)14-36-24(20)33/h4-5,8,10-11,13H,6-7,12,14-15H2,1-3H3,(H,34,35).
What are the key properties of 4-[[1-(5-cyano-4-methyl-2-pyridinyl)pyrazol-4-yl]methyl]-2-methyl-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazine-1-carboxylic acid?
4-[[1-(5-cyano-4-methyl-2-pyridinyl)pyrazol-4-yl]methyl]-2-methyl-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazine-1-carboxylic acid has a molecular weight of 486.53 g/mol, XLogP of 3.14, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(5-cyano-4-methyl-2-pyridinyl)pyrazol-4-yl]methyl]-2-methyl-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazine-1-carboxylic acid is sourced from PubChem (CID 156529459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).