N-[[(2S)-5-(3,6-dimethylpyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-(3,5-dimethylpyrazol-1-yl)benzamide

C27H27N5O2 — CID 26348672

IUPACN-[[(2S)-5-(3,6-dimethylpyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-(3,5-dimethylpyrazol-1-yl)benzamide
SMILESCc1cnc(C)c(-c2ccc3c(c2)C[C@@H](CNC(=O)c2cccc(-n4nc(C)cc4C)c2)O3)n1
InChIInChI=1S/C27H27N5O2/c1-16-10-18(3)32(31-16)23-7-5-6-21(12-23)27(33)29-15-24-13-22-11-20(8-9-25(22)34-24)26-19(4)28-14-17(2)30-26/h5-12,14,24H,13,15H2,1-4H3,(H,29,33)/t24-/m0/s1
InChIKeyDTDKLQRZJYXNMD-DEOSSOPVSA-N
MW453.55 g/mol
LogP4.30
Rot. Bonds5

About N-[[(2S)-5-(3,6-dimethylpyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-(3,5-dimethylpyrazol-1-yl)benzamide

N-[[(2S)-5-(3,6-dimethylpyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-(3,5-dimethylpyrazol-1-yl)benzamide (PubChem CID 26348672) has the molecular formula C27H27N5O2 and a molecular weight of 453.55 g/mol. Its IUPAC name is N-[[(2S)-5-(3,6-dimethylpyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-(3,5-dimethylpyrazol-1-yl)benzamide.

Molecular Properties

Compound NameN-[[(2S)-5-(3,6-dimethylpyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-(3,5-dimethylpyrazol-1-yl)benzamide
PubChem CID26348672
Molecular FormulaC27H27N5O2
Molecular Weight453.55 g/mol
Exact Mass453.22
IUPAC NameN-[[(2S)-5-(3,6-dimethylpyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-(3,5-dimethylpyrazol-1-yl)benzamide
SMILESCc1cnc(C)c(-c2ccc3c(c2)C[C@@H](CNC(=O)c2cccc(-n4nc(C)cc4C)c2)O3)n1
InChIInChI=1S/C27H27N5O2/c1-16-10-18(3)32(31-16)23-7-5-6-21(12-23)27(33)29-15-24-13-22-11-20(8-9-25(22)34-24)26-19(4)28-14-17(2)30-26/h5-12,14,24H,13,15H2,1-4H3,(H,29,33)/t24-/m0/s1
InChIKeyDTDKLQRZJYXNMD-DEOSSOPVSA-N
XLogP4.30
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.55
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[[(2S)-5-(3,6-dimethylpyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-(3,5-dimethylpyrazol-1-yl)benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[[(2S)-5-(3,6-dimethylpyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]furan-3-carboxamide
CID 42461633
N-[[5-(3,6-dimethylpyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]quinoline-2-carboxamide
CID 45180650
N-[[5-(3,6-dimethylpyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-1-methyl-3-propylpyrazole-5-carboxamide
CID 45184171
N-[[(2R)-5-(3,6-dimethylpyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]oxane-4-carboxamide
CID 42190190
N-[[5-(3,6-dimethylpyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-methylquinoline-4-carboxamide
CID 45166172
N-[[5-(3,6-dimethylpyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-methoxypyridine-3-carboxamide
CID 45180649
N-[[5-(3,6-dimethylpyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-[3-(trifluoromethyl)phenyl]acetamide
CID 45244803
N-[[(2R)-5-(3,6-dimethylpyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 26341482
4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[[5-(3-methyl-2-pyridinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]benzamide
CID 45184078
2-(cyclohexen-1-yl)-N-[[(2R)-5-(3,6-dimethylpyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]acetamide
CID 42538480
(2S)-2-acetamido-N-[[(2R)-5-(3,6-dimethylpyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-4-methylsulfanylbutanamide
CID 42372819
2-(4-chlorophenoxy)-N-[[5-(3,6-dimethylpyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]acetamide
CID 45202295

Frequently Asked Questions

What is the IUPAC name of N-[[(2S)-5-(3,6-dimethylpyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-(3,5-dimethylpyrazol-1-yl)benzamide?
The IUPAC name of N-[[(2S)-5-(3,6-dimethylpyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-(3,5-dimethylpyrazol-1-yl)benzamide (CID 26348672) is N-[[(2S)-5-(3,6-dimethylpyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-(3,5-dimethylpyrazol-1-yl)benzamide.
What is the SMILES notation for N-[[(2S)-5-(3,6-dimethylpyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-(3,5-dimethylpyrazol-1-yl)benzamide?
The canonical SMILES for N-[[(2S)-5-(3,6-dimethylpyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-(3,5-dimethylpyrazol-1-yl)benzamide is Cc1cnc(C)c(-c2ccc3c(c2)C[C@@H](CNC(=O)c2cccc(-n4nc(C)cc4C)c2)O3)n1.
What is the InChIKey of N-[[(2S)-5-(3,6-dimethylpyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-(3,5-dimethylpyrazol-1-yl)benzamide?
The InChIKey is DTDKLQRZJYXNMD-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H27N5O2/c1-16-10-18(3)32(31-16)23-7-5-6-21(12-23)27(33)29-15-24-13-22-11-20(8-9-25(22)34-24)26-19(4)28-14-17(2)30-26/h5-12,14,24H,13,15H2,1-4H3,(H,29,33)/t24-/m0/s1.
What are the key properties of N-[[(2S)-5-(3,6-dimethylpyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-(3,5-dimethylpyrazol-1-yl)benzamide?
N-[[(2S)-5-(3,6-dimethylpyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-(3,5-dimethylpyrazol-1-yl)benzamide has a molecular weight of 453.55 g/mol, XLogP of 4.30, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S)-5-(3,6-dimethylpyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-(3,5-dimethylpyrazol-1-yl)benzamide is sourced from PubChem (CID 26348672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).