N-cyclopropyl-4-fluoro-N-[2-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl-prop-2-enylamino]-2-oxoethyl]benzamide

C28H30FN3O2 — CID 4209279

IUPACN-cyclopropyl-4-fluoro-N-[2-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl-prop-2-enylamino]-2-oxoethyl]benzamide
SMILESC=CCN(Cc1cccn1Cc1ccccc1C)C(=O)CN(C(=O)c1ccc(F)cc1)C1CC1
InChIInChI=1S/C28H30FN3O2/c1-3-16-31(19-26-9-6-17-30(26)18-23-8-5-4-7-21(23)2)27(33)20-32(25-14-15-25)28(34)22-10-12-24(29)13-11-22/h3-13,17,25H,1,14-16,18-20H2,2H3
InChIKeyKGADVDPXQJWNDI-UHFFFAOYSA-N
MW459.57 g/mol
LogP4.80
Rot. Bonds10

About N-cyclopropyl-4-fluoro-N-[2-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl-prop-2-enylamino]-2-oxoethyl]benzamide

N-cyclopropyl-4-fluoro-N-[2-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl-prop-2-enylamino]-2-oxoethyl]benzamide (PubChem CID 4209279) has the molecular formula C28H30FN3O2 and a molecular weight of 459.57 g/mol. Its IUPAC name is N-cyclopropyl-4-fluoro-N-[2-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl-prop-2-enylamino]-2-oxoethyl]benzamide.

Molecular Properties

Compound NameN-cyclopropyl-4-fluoro-N-[2-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl-prop-2-enylamino]-2-oxoethyl]benzamide
PubChem CID4209279
Molecular FormulaC28H30FN3O2
Molecular Weight459.57 g/mol
Exact Mass459.23
IUPAC NameN-cyclopropyl-4-fluoro-N-[2-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl-prop-2-enylamino]-2-oxoethyl]benzamide
SMILESC=CCN(Cc1cccn1Cc1ccccc1C)C(=O)CN(C(=O)c1ccc(F)cc1)C1CC1
InChIInChI=1S/C28H30FN3O2/c1-3-16-31(19-26-9-6-17-30(26)18-23-8-5-4-7-21(23)2)27(33)20-32(25-14-15-25)28(34)22-10-12-24(29)13-11-22/h3-13,17,25H,1,14-16,18-20H2,2H3
InChIKeyKGADVDPXQJWNDI-UHFFFAOYSA-N
XLogP4.80
TPSA45.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.57
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze N-cyclopropyl-4-fluoro-N-[2-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl-prop-2-enylamino]-2-oxoethyl]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-cyclopropyl-4-methyl-N-[2-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl-prop-2-enylamino]-2-oxoethyl]benzamide
CID 3283390
2,4-dichloro-N-cyclopropyl-N-[2-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl-prop-2-enylamino]-2-oxoethyl]benzamide
CID 4202120
4-chloro-N-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]-N-prop-2-enylbenzamide
CID 42763848
2-methyl-N-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]-N-prop-2-enylbenzamide
CID 42763860
3-methyl-N-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]-N-prop-2-enylbutanamide
CID 42763891
N-benzyl-4-fluoro-N-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]benzamide
CID 5041537
N-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]-4-nitro-N-prop-2-enylbenzamide
CID 42763850
2-methoxy-N-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]-N-prop-2-enylbenzamide
CID 42763898
4-fluoro-N-(3-methoxypropyl)-N-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]benzamide
CID 5182735
3-butyl-1-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]-1-prop-2-enylurea
CID 4034927
ethyl 4-[[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl-prop-2-enylcarbamoyl]amino]benzoate
CID 3274368
N-[(1-benzylpyrrol-2-yl)methyl]-N-cyclopropyl-4-fluorobenzamide
CID 810218

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-4-fluoro-N-[2-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl-prop-2-enylamino]-2-oxoethyl]benzamide?
The IUPAC name of N-cyclopropyl-4-fluoro-N-[2-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl-prop-2-enylamino]-2-oxoethyl]benzamide (CID 4209279) is N-cyclopropyl-4-fluoro-N-[2-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl-prop-2-enylamino]-2-oxoethyl]benzamide.
What is the SMILES notation for N-cyclopropyl-4-fluoro-N-[2-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl-prop-2-enylamino]-2-oxoethyl]benzamide?
The canonical SMILES for N-cyclopropyl-4-fluoro-N-[2-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl-prop-2-enylamino]-2-oxoethyl]benzamide is C=CCN(Cc1cccn1Cc1ccccc1C)C(=O)CN(C(=O)c1ccc(F)cc1)C1CC1.
What is the InChIKey of N-cyclopropyl-4-fluoro-N-[2-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl-prop-2-enylamino]-2-oxoethyl]benzamide?
The InChIKey is KGADVDPXQJWNDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FN3O2/c1-3-16-31(19-26-9-6-17-30(26)18-23-8-5-4-7-21(23)2)27(33)20-32(25-14-15-25)28(34)22-10-12-24(29)13-11-22/h3-13,17,25H,1,14-16,18-20H2,2H3.
What are the key properties of N-cyclopropyl-4-fluoro-N-[2-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl-prop-2-enylamino]-2-oxoethyl]benzamide?
N-cyclopropyl-4-fluoro-N-[2-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl-prop-2-enylamino]-2-oxoethyl]benzamide has a molecular weight of 459.57 g/mol, XLogP of 4.80, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-4-fluoro-N-[2-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl-prop-2-enylamino]-2-oxoethyl]benzamide is sourced from PubChem (CID 4209279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).