[2-[[3-(3-cyanophenyl)-3-oxopropanoyl]amino]-4-[2-(2,4-difluorophenyl)ethynyl]phenyl]carbamic acid

C25H15F2N3O4 — CID 152753066

IUPAC[2-[[3-(3-cyanophenyl)-3-oxopropanoyl]amino]-4-[2-(2,4-difluorophenyl)ethynyl]phenyl]carbamic acid
SMILESN#Cc1cccc(C(=O)CC(=O)Nc2cc(C#Cc3ccc(F)cc3F)ccc2NC(=O)O)c1
InChIInChI=1S/C25H15F2N3O4/c26-19-8-7-17(20(27)12-19)6-4-15-5-9-21(30-25(33)34)22(11-15)29-24(32)13-23(31)18-3-1-2-16(10-18)14-28/h1-3,5,7-12,30H,13H2,(H,29,32)(H,33,34)
InChIKeyBUILEJDCSCFRRA-UHFFFAOYSA-N
MW459.41 g/mol
LogP4.54
Rot. Bonds5

About [2-[[3-(3-cyanophenyl)-3-oxopropanoyl]amino]-4-[2-(2,4-difluorophenyl)ethynyl]phenyl]carbamic acid

[2-[[3-(3-cyanophenyl)-3-oxopropanoyl]amino]-4-[2-(2,4-difluorophenyl)ethynyl]phenyl]carbamic acid (PubChem CID 152753066) has the molecular formula C25H15F2N3O4 and a molecular weight of 459.41 g/mol. Its IUPAC name is [2-[[3-(3-cyanophenyl)-3-oxopropanoyl]amino]-4-[2-(2,4-difluorophenyl)ethynyl]phenyl]carbamic acid.

Molecular Properties

Compound Name[2-[[3-(3-cyanophenyl)-3-oxopropanoyl]amino]-4-[2-(2,4-difluorophenyl)ethynyl]phenyl]carbamic acid
PubChem CID152753066
Molecular FormulaC25H15F2N3O4
Molecular Weight459.41 g/mol
Exact Mass459.10
IUPAC Name[2-[[3-(3-cyanophenyl)-3-oxopropanoyl]amino]-4-[2-(2,4-difluorophenyl)ethynyl]phenyl]carbamic acid
SMILESN#Cc1cccc(C(=O)CC(=O)Nc2cc(C#Cc3ccc(F)cc3F)ccc2NC(=O)O)c1
InChIInChI=1S/C25H15F2N3O4/c26-19-8-7-17(20(27)12-19)6-4-15-5-9-21(30-25(33)34)22(11-15)29-24(32)13-23(31)18-3-1-2-16(10-18)14-28/h1-3,5,7-12,30H,13H2,(H,29,32)(H,33,34)
InChIKeyBUILEJDCSCFRRA-UHFFFAOYSA-N
XLogP4.54
TPSA119.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.41
LogP ≤ 54.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze [2-[[3-(3-cyanophenyl)-3-oxopropanoyl]amino]-4-[2-(2,4-difluorophenyl)ethynyl]phenyl]carbamic acid 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-(3-cyanophenyl)-3-oxopropanoyl]amino]-4-(3-fluorophenyl)phenyl]carbamic acid
CID 22224573
[4-benzoyl-2-[[3-(3-cyanophenyl)-3-oxopropanoyl]amino]phenyl]carbamic acid
CID 22224646
[2-[[3-(3-cyanophenyl)-3-oxopropanoyl]amino]-4-propan-2-ylphenyl]carbamic acid
CID 22224565
[2-[[3-(3-cyanophenyl)-3-oxopropanoyl]amino]-4-(dimethylamino)-5-methylphenyl]carbamic acid
CID 18613412
[2-[[3-(3-cyanophenyl)-3-oxopropanoyl]amino]-5-(dimethylamino)-4-(trifluoromethyl)phenyl]carbamic acid
CID 18613257
[2-[[3-(3-cyanophenyl)-3-oxopropanoyl]amino]-4-(2-fluorophenyl)-5-(2-methoxyethoxy)phenyl]carbamic acid
CID 22448896
[2-[[3-(3-cyanophenyl)-3-oxopropanoyl]amino]-5-methoxy-4-pyrrol-1-ylphenyl]carbamic acid
CID 18548918
3-[3-(4-fluorophenyl)-3-oxopropanoyl]benzonitrile
CID 67057138
3-(3-cyanophenyl)-N-[3-(2,5-difluorophenyl)-4-methoxyphenyl]-3-oxopropanamide
CID 141034838
N-(3-cyanophenyl)-2-(2,4-difluoroanilino)acetamide
CID 109011066
tert-butyl N-[2-[[3-(3-cyanophenyl)-3-oxopropanoyl]amino]-4-(2,5-difluorophenyl)-5-[(2-methylpropan-2-yl)oxy]phenyl]carbamate
CID 86758267
[4-fluoro-2-(2-phenylethynyl)phenyl]carbamic acid
CID 151667979

Frequently Asked Questions

What is the IUPAC name of [2-[[3-(3-cyanophenyl)-3-oxopropanoyl]amino]-4-[2-(2,4-difluorophenyl)ethynyl]phenyl]carbamic acid?
The IUPAC name of [2-[[3-(3-cyanophenyl)-3-oxopropanoyl]amino]-4-[2-(2,4-difluorophenyl)ethynyl]phenyl]carbamic acid (CID 152753066) is [2-[[3-(3-cyanophenyl)-3-oxopropanoyl]amino]-4-[2-(2,4-difluorophenyl)ethynyl]phenyl]carbamic acid.
What is the SMILES notation for [2-[[3-(3-cyanophenyl)-3-oxopropanoyl]amino]-4-[2-(2,4-difluorophenyl)ethynyl]phenyl]carbamic acid?
The canonical SMILES for [2-[[3-(3-cyanophenyl)-3-oxopropanoyl]amino]-4-[2-(2,4-difluorophenyl)ethynyl]phenyl]carbamic acid is N#Cc1cccc(C(=O)CC(=O)Nc2cc(C#Cc3ccc(F)cc3F)ccc2NC(=O)O)c1.
What is the InChIKey of [2-[[3-(3-cyanophenyl)-3-oxopropanoyl]amino]-4-[2-(2,4-difluorophenyl)ethynyl]phenyl]carbamic acid?
The InChIKey is BUILEJDCSCFRRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H15F2N3O4/c26-19-8-7-17(20(27)12-19)6-4-15-5-9-21(30-25(33)34)22(11-15)29-24(32)13-23(31)18-3-1-2-16(10-18)14-28/h1-3,5,7-12,30H,13H2,(H,29,32)(H,33,34).
What are the key properties of [2-[[3-(3-cyanophenyl)-3-oxopropanoyl]amino]-4-[2-(2,4-difluorophenyl)ethynyl]phenyl]carbamic acid?
[2-[[3-(3-cyanophenyl)-3-oxopropanoyl]amino]-4-[2-(2,4-difluorophenyl)ethynyl]phenyl]carbamic acid has a molecular weight of 459.41 g/mol, XLogP of 4.54, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[3-(3-cyanophenyl)-3-oxopropanoyl]amino]-4-[2-(2,4-difluorophenyl)ethynyl]phenyl]carbamic acid is sourced from PubChem (CID 152753066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).