[2-[[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl]-[(3-fluoro-4-methoxyphenyl)methyl]-methylazanium

C23H26FN4O3+ — CID 8710903

IUPAC[2-[[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl]-[(3-fluoro-4-methoxyphenyl)methyl]-methylazanium
SMILESCOc1ccc(C[NH+](C)CC(=O)Nc2c(C#N)c(C)c(C)n2Cc2ccco2)cc1F
InChIInChI=1S/C23H25FN4O3/c1-15-16(2)28(13-18-6-5-9-31-18)23(19(15)11-25)26-22(29)14-27(3)12-17-7-8-21(30-4)20(24)10-17/h5-10H,12-14H2,1-4H3,(H,26,29)/p+1
InChIKeyBHOAOMXUSUGLRZ-UHFFFAOYSA-O
MW425.48 g/mol
LogP2.42
Rot. Bonds8

About [2-[[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl]-[(3-fluoro-4-methoxyphenyl)methyl]-methylazanium

[2-[[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl]-[(3-fluoro-4-methoxyphenyl)methyl]-methylazanium (PubChem CID 8710903) has the molecular formula C23H26FN4O3+ and a molecular weight of 425.48 g/mol. Its IUPAC name is [2-[[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl]-[(3-fluoro-4-methoxyphenyl)methyl]-methylazanium.

Molecular Properties

Compound Name[2-[[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl]-[(3-fluoro-4-methoxyphenyl)methyl]-methylazanium
PubChem CID8710903
Molecular FormulaC23H26FN4O3+
Molecular Weight425.48 g/mol
Exact Mass425.20
IUPAC Name[2-[[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl]-[(3-fluoro-4-methoxyphenyl)methyl]-methylazanium
SMILESCOc1ccc(C[NH+](C)CC(=O)Nc2c(C#N)c(C)c(C)n2Cc2ccco2)cc1F
InChIInChI=1S/C23H25FN4O3/c1-15-16(2)28(13-18-6-5-9-31-18)23(19(15)11-25)26-22(29)14-27(3)12-17-7-8-21(30-4)20(24)10-17/h5-10H,12-14H2,1-4H3,(H,26,29)/p+1
InChIKeyBHOAOMXUSUGLRZ-UHFFFAOYSA-O
XLogP2.42
TPSA84.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.48
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [2-[[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl]-[(3-fluoro-4-methoxyphenyl)methyl]-methylazanium 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

[2-[[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl]-[(2-methoxy-5-methylphenyl)methyl]-methylazanium
CID 8805756
[2-[[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl]-(furan-2-ylmethyl)-methylazanium
CID 8710516
[2-[[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl]-methyl-[(5-methylfuran-2-yl)methyl]azanium
CID 8558525
[2-[[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] 2-(3,4-dimethoxyphenyl)acetate
CID 28561953
N-[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]-3-(3,4-difluorophenyl)sulfanylpropanamide
CID 134011027
N-[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]-2-(3,4-difluorophenyl)sulfanylacetamide
CID 7737236
[2-(2-cyanoanilino)-2-oxoethyl]-[(3-fluoro-4-methoxyphenyl)methyl]-methylazanium
CID 9431380
N-[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]-2-[cyclopropyl-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]amino]acetamide
CID 24507321
N-[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]-2-(3-methoxyphenyl)sulfanylacetamide
CID 35041493
N-[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]-2-(2,3,5,6-tetramethylphenyl)sulfanylacetamide
CID 18267560
[2-[[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] 2-fluorobenzoate
CID 46821894
[2-[[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] 2-methoxyacetate
CID 7604527

Frequently Asked Questions

What is the IUPAC name of [2-[[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl]-[(3-fluoro-4-methoxyphenyl)methyl]-methylazanium?
The IUPAC name of [2-[[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl]-[(3-fluoro-4-methoxyphenyl)methyl]-methylazanium (CID 8710903) is [2-[[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl]-[(3-fluoro-4-methoxyphenyl)methyl]-methylazanium.
What is the SMILES notation for [2-[[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl]-[(3-fluoro-4-methoxyphenyl)methyl]-methylazanium?
The canonical SMILES for [2-[[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl]-[(3-fluoro-4-methoxyphenyl)methyl]-methylazanium is COc1ccc(C[NH+](C)CC(=O)Nc2c(C#N)c(C)c(C)n2Cc2ccco2)cc1F.
What is the InChIKey of [2-[[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl]-[(3-fluoro-4-methoxyphenyl)methyl]-methylazanium?
The InChIKey is BHOAOMXUSUGLRZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H25FN4O3/c1-15-16(2)28(13-18-6-5-9-31-18)23(19(15)11-25)26-22(29)14-27(3)12-17-7-8-21(30-4)20(24)10-17/h5-10H,12-14H2,1-4H3,(H,26,29)/p+1.
What are the key properties of [2-[[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl]-[(3-fluoro-4-methoxyphenyl)methyl]-methylazanium?
[2-[[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl]-[(3-fluoro-4-methoxyphenyl)methyl]-methylazanium has a molecular weight of 425.48 g/mol, XLogP of 2.42, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl]-[(3-fluoro-4-methoxyphenyl)methyl]-methylazanium is sourced from PubChem (CID 8710903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).