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

C24H24N6O3 — CID 134531382

IUPAC2-[[1-(5-cyano-4-methyl-2-pyridinyl)pyrazol-4-yl]methyl-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]acetamide
SMILESCc1cc(-n2cc(CN(CCc3ccc4c(c3C)COC4=O)CC(N)=O)cn2)ncc1C#N
InChIInChI=1S/C24H24N6O3/c1-15-7-23(27-10-19(15)8-25)30-12-17(9-28-30)11-29(13-22(26)31)6-5-18-3-4-20-21(16(18)2)14-33-24(20)32/h3-4,7,9-10,12H,5-6,11,13-14H2,1-2H3,(H2,26,31)
InChIKeyGKBSDBYUYXTPAT-UHFFFAOYSA-N
MW444.50 g/mol
LogP1.96
Rot. Bonds8

About 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

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 (PubChem CID 134531382) has the molecular formula C24H24N6O3 and a molecular weight of 444.50 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[1-(5-cyano-4-methyl-2-pyridinyl)pyrazol-4-yl]methyl-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]acetamide
PubChem CID134531382
Molecular FormulaC24H24N6O3
Molecular Weight444.50 g/mol
Exact Mass444.19
IUPAC Name2-[[1-(5-cyano-4-methyl-2-pyridinyl)pyrazol-4-yl]methyl-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]acetamide
SMILESCc1cc(-n2cc(CN(CCc3ccc4c(c3C)COC4=O)CC(N)=O)cn2)ncc1C#N
InChIInChI=1S/C24H24N6O3/c1-15-7-23(27-10-19(15)8-25)30-12-17(9-28-30)11-29(13-22(26)31)6-5-18-3-4-20-21(16(18)2)14-33-24(20)32/h3-4,7,9-10,12H,5-6,11,13-14H2,1-2H3,(H2,26,31)
InChIKeyGKBSDBYUYXTPAT-UHFFFAOYSA-N
XLogP1.96
TPSA127.13 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.50
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

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-[[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethylamino]methyl]pyrazol-1-yl]-4-pyrrolidin-1-ylpyridine-3-carbonitrile
CID 166852707
5-[2-[2-hydroxyethyl-[[1-(6-methylpyrazin-2-yl)pyrazol-4-yl]methyl]amino]ethyl]-4-methyl-3H-2-benzofuran-1-one
CID 155249200
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
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
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
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-[[[(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
[1-(5-cyanopyrazin-2-yl)pyrazol-4-yl]methyl-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]carbamic acid
CID 134523695
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
ethyl 1-(5-cyano-4-methyl-2-pyridinyl)-4-[[[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]pyrazole-3-carboxylate
CID 139408766
6-[1-hydroxy-2-[4-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperazin-1-yl]ethyl]-4-methylpyridine-3-carbonitrile
CID 70833911

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(-n2cc(CN(CCc3ccc4c(c3C)COC4=O)CC(N)=O)cn2)ncc1C#N.
What is the InChIKey of 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?
The InChIKey is GKBSDBYUYXTPAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N6O3/c1-15-7-23(27-10-19(15)8-25)30-12-17(9-28-30)11-29(13-22(26)31)6-5-18-3-4-20-21(16(18)2)14-33-24(20)32/h3-4,7,9-10,12H,5-6,11,13-14H2,1-2H3,(H2,26,31).
What are the key properties of 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?
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 has a molecular weight of 444.50 g/mol, XLogP of 1.96, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 134531382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).