2-acetamido-5-[(3,4-dihydro-2H-pyrrol-5-ylamino)methyl]-N-[(3,5-dimethoxyphenyl)methyl]-3-(4-fluoro-2-methylphenyl)benzamide

C30H33FN4O4 — CID 146370934

IUPAC2-acetamido-5-[(3,4-dihydro-2H-pyrrol-5-ylamino)methyl]-N-[(3,5-dimethoxyphenyl)methyl]-3-(4-fluoro-2-methylphenyl)benzamide
SMILESCOc1cc(CNC(=O)c2cc(CNC3=NCCC3)cc(-c3ccc(F)cc3C)c2NC(C)=O)cc(OC)c1
InChIInChI=1S/C30H33FN4O4/c1-18-10-22(31)7-8-25(18)26-13-21(16-33-28-6-5-9-32-28)14-27(29(26)35-19(2)36)30(37)34-17-20-11-23(38-3)15-24(12-20)39-4/h7-8,10-15H,5-6,9,16-17H2,1-4H3,(H,32,33)(H,34,37)(H,35,36)
InChIKeyWDEWZZVHPDLKGJ-UHFFFAOYSA-N
MW532.62 g/mol
LogP4.99
Rot. Bonds9

About 2-acetamido-5-[(3,4-dihydro-2H-pyrrol-5-ylamino)methyl]-N-[(3,5-dimethoxyphenyl)methyl]-3-(4-fluoro-2-methylphenyl)benzamide

2-acetamido-5-[(3,4-dihydro-2H-pyrrol-5-ylamino)methyl]-N-[(3,5-dimethoxyphenyl)methyl]-3-(4-fluoro-2-methylphenyl)benzamide (PubChem CID 146370934) has the molecular formula C30H33FN4O4 and a molecular weight of 532.62 g/mol. Its IUPAC name is 2-acetamido-5-[(3,4-dihydro-2H-pyrrol-5-ylamino)methyl]-N-[(3,5-dimethoxyphenyl)methyl]-3-(4-fluoro-2-methylphenyl)benzamide.

Molecular Properties

Compound Name2-acetamido-5-[(3,4-dihydro-2H-pyrrol-5-ylamino)methyl]-N-[(3,5-dimethoxyphenyl)methyl]-3-(4-fluoro-2-methylphenyl)benzamide
PubChem CID146370934
Molecular FormulaC30H33FN4O4
Molecular Weight532.62 g/mol
Exact Mass532.25
IUPAC Name2-acetamido-5-[(3,4-dihydro-2H-pyrrol-5-ylamino)methyl]-N-[(3,5-dimethoxyphenyl)methyl]-3-(4-fluoro-2-methylphenyl)benzamide
SMILESCOc1cc(CNC(=O)c2cc(CNC3=NCCC3)cc(-c3ccc(F)cc3C)c2NC(C)=O)cc(OC)c1
InChIInChI=1S/C30H33FN4O4/c1-18-10-22(31)7-8-25(18)26-13-21(16-33-28-6-5-9-32-28)14-27(29(26)35-19(2)36)30(37)34-17-20-11-23(38-3)15-24(12-20)39-4/h7-8,10-15H,5-6,9,16-17H2,1-4H3,(H,32,33)(H,34,37)(H,35,36)
InChIKeyWDEWZZVHPDLKGJ-UHFFFAOYSA-N
XLogP4.99
TPSA101.05 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.62
LogP ≤ 54.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-acetamido-5-[(3,4-dihydro-2H-pyrrol-5-ylamino)methyl]-N-[(3,5-dimethoxyphenyl)methyl]-3-(4-fluoro-2-methylphenyl)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

3-[(3,4-dihydro-2H-pyrrol-5-ylamino)methyl]-N-[(3,5-dimethoxyphenyl)methyl]-5-(6-fluoro-2-methyl-3-pyridinyl)-N-methylbenzamide
CID 146370944
5-fluoro-2-methoxy-N-[(3-methoxy-5-methylphenyl)methyl]benzamide
CID 167787930
N-[(4-chloro-3-methylphenyl)methyl]-3-[(3,4-dihydro-2H-pyrrol-5-ylamino)methyl]-5-(4-fluoro-2-methoxy-5-methylphenyl)benzamide
CID 146370853
N-[(3,5-dimethoxyphenyl)methyl]-2,3,4-trifluorobenzamide
CID 110672522
(3,5-dimethoxyphenyl)methylcarbamic acid
CID 67370524
2-[(3,5-dimethoxyphenyl)methyl-(4-fluoro-2-methylbenzoyl)amino]acetic acid
CID 120518096
2-(4-fluoro-2-methylphenyl)-5-methoxybenzoic acid
CID 54912716
N-(3,5-dimethoxyphenyl)-5-fluoro-2-methylbenzamide
CID 33219668
2-fluoro-N-[(4-fluorophenyl)methyl]-4-methoxybenzamide
CID 30691396
N-[(3,5-dimethoxyphenyl)methyl]-2-morpholin-4-ylsulfonylbenzamide
CID 55625602
N-[(3,5-dimethoxyphenyl)methyl]-2-fluoro-3-[4-fluoro-2-(trifluoromethyl)phenyl]-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide
CID 146456199
N-[(3,4-dimethoxyphenyl)methyl]-2,3,4,5-tetrahydropyridin-6-amine
CID 79508443

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-5-[(3,4-dihydro-2H-pyrrol-5-ylamino)methyl]-N-[(3,5-dimethoxyphenyl)methyl]-3-(4-fluoro-2-methylphenyl)benzamide?
The IUPAC name of 2-acetamido-5-[(3,4-dihydro-2H-pyrrol-5-ylamino)methyl]-N-[(3,5-dimethoxyphenyl)methyl]-3-(4-fluoro-2-methylphenyl)benzamide (CID 146370934) is 2-acetamido-5-[(3,4-dihydro-2H-pyrrol-5-ylamino)methyl]-N-[(3,5-dimethoxyphenyl)methyl]-3-(4-fluoro-2-methylphenyl)benzamide.
What is the SMILES notation for 2-acetamido-5-[(3,4-dihydro-2H-pyrrol-5-ylamino)methyl]-N-[(3,5-dimethoxyphenyl)methyl]-3-(4-fluoro-2-methylphenyl)benzamide?
The canonical SMILES for 2-acetamido-5-[(3,4-dihydro-2H-pyrrol-5-ylamino)methyl]-N-[(3,5-dimethoxyphenyl)methyl]-3-(4-fluoro-2-methylphenyl)benzamide is COc1cc(CNC(=O)c2cc(CNC3=NCCC3)cc(-c3ccc(F)cc3C)c2NC(C)=O)cc(OC)c1.
What is the InChIKey of 2-acetamido-5-[(3,4-dihydro-2H-pyrrol-5-ylamino)methyl]-N-[(3,5-dimethoxyphenyl)methyl]-3-(4-fluoro-2-methylphenyl)benzamide?
The InChIKey is WDEWZZVHPDLKGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33FN4O4/c1-18-10-22(31)7-8-25(18)26-13-21(16-33-28-6-5-9-32-28)14-27(29(26)35-19(2)36)30(37)34-17-20-11-23(38-3)15-24(12-20)39-4/h7-8,10-15H,5-6,9,16-17H2,1-4H3,(H,32,33)(H,34,37)(H,35,36).
What are the key properties of 2-acetamido-5-[(3,4-dihydro-2H-pyrrol-5-ylamino)methyl]-N-[(3,5-dimethoxyphenyl)methyl]-3-(4-fluoro-2-methylphenyl)benzamide?
2-acetamido-5-[(3,4-dihydro-2H-pyrrol-5-ylamino)methyl]-N-[(3,5-dimethoxyphenyl)methyl]-3-(4-fluoro-2-methylphenyl)benzamide has a molecular weight of 532.62 g/mol, XLogP of 4.99, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-5-[(3,4-dihydro-2H-pyrrol-5-ylamino)methyl]-N-[(3,5-dimethoxyphenyl)methyl]-3-(4-fluoro-2-methylphenyl)benzamide is sourced from PubChem (CID 146370934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).