4-[[2-cyanoethyl(cyclopropyl)carbamoyl]amino]-2-fluorobenzoic acid

C14H14FN3O3 — CID 107796191

IUPAC4-[[2-cyanoethyl(cyclopropyl)carbamoyl]amino]-2-fluorobenzoic acid
SMILESN#CCCN(C(=O)Nc1ccc(C(=O)O)c(F)c1)C1CC1
InChIInChI=1S/C14H14FN3O3/c15-12-8-9(2-5-11(12)13(19)20)17-14(21)18(7-1-6-16)10-3-4-10/h2,5,8,10H,1,3-4,7H2,(H,17,21)(H,19,20)
InChIKeyBCVGEABWEBJFBI-UHFFFAOYSA-N
MW291.28 g/mol
LogP2.43
Rot. Bonds5

About 4-[[2-cyanoethyl(cyclopropyl)carbamoyl]amino]-2-fluorobenzoic acid

4-[[2-cyanoethyl(cyclopropyl)carbamoyl]amino]-2-fluorobenzoic acid (PubChem CID 107796191) has the molecular formula C14H14FN3O3 and a molecular weight of 291.28 g/mol. Its IUPAC name is 4-[[2-cyanoethyl(cyclopropyl)carbamoyl]amino]-2-fluorobenzoic acid.

Molecular Properties

Compound Name4-[[2-cyanoethyl(cyclopropyl)carbamoyl]amino]-2-fluorobenzoic acid
PubChem CID107796191
Molecular FormulaC14H14FN3O3
Molecular Weight291.28 g/mol
Exact Mass291.10
IUPAC Name4-[[2-cyanoethyl(cyclopropyl)carbamoyl]amino]-2-fluorobenzoic acid
SMILESN#CCCN(C(=O)Nc1ccc(C(=O)O)c(F)c1)C1CC1
InChIInChI=1S/C14H14FN3O3/c15-12-8-9(2-5-11(12)13(19)20)17-14(21)18(7-1-6-16)10-3-4-10/h2,5,8,10H,1,3-4,7H2,(H,17,21)(H,19,20)
InChIKeyBCVGEABWEBJFBI-UHFFFAOYSA-N
XLogP2.43
TPSA93.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.28
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-[[2-cyanoethyl(cyclopropyl)carbamoyl]amino]-2-fluorobenzoic 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

1-(2-cyanoethyl)-1-cyclopropyl-3-(3-methylphenyl)urea
CID 54949101
5-[[butyl(cyclopropyl)carbamoyl]amino]-2-fluorobenzoic acid
CID 61442800
1-(2-cyanoethyl)-1-cyclopropyl-3-(3,4-dihydro-2H-chromen-6-yl)urea
CID 71870344
3-[cyclopropyl-[(3-fluoro-4-methylphenyl)carbamoyl]amino]propanoic acid
CID 61191910
4-[[cyclopropyl(propyl)carbamoyl]amino]-2-hydroxybenzoic acid
CID 61194740
2-[2-[[2-cyanoethyl(cyclopropyl)carbamoyl]amino]phenyl]acetic acid
CID 62535184
4-[[cyclopropylmethyl(propan-2-yl)carbamoyl]amino]-2-fluorobenzoic acid
CID 107796201
4-[[cyclopropyl(propyl)carbamoyl]amino]-2-methoxybenzoic acid
CID 107209379
3-[cyclopropyl-[(3-fluoro-4-methoxyphenyl)carbamoyl]amino]propanoic acid
CID 61199769
1-(2-cyanoethyl)-1-cyclopropyl-3-[2-(2,2-difluoroethylsulfanyl)-5-fluorophenyl]urea
CID 71992086
3-[cyclopropyl-[(3,4,5-trifluorophenyl)carbamoyl]amino]propanoic acid
CID 62813928
4-[[ethyl(methyl)carbamoyl]amino]-2-fluorobenzoic acid
CID 107793055

Frequently Asked Questions

What is the IUPAC name of 4-[[2-cyanoethyl(cyclopropyl)carbamoyl]amino]-2-fluorobenzoic acid?
The IUPAC name of 4-[[2-cyanoethyl(cyclopropyl)carbamoyl]amino]-2-fluorobenzoic acid (CID 107796191) is 4-[[2-cyanoethyl(cyclopropyl)carbamoyl]amino]-2-fluorobenzoic acid.
What is the SMILES notation for 4-[[2-cyanoethyl(cyclopropyl)carbamoyl]amino]-2-fluorobenzoic acid?
The canonical SMILES for 4-[[2-cyanoethyl(cyclopropyl)carbamoyl]amino]-2-fluorobenzoic acid is N#CCCN(C(=O)Nc1ccc(C(=O)O)c(F)c1)C1CC1.
What is the InChIKey of 4-[[2-cyanoethyl(cyclopropyl)carbamoyl]amino]-2-fluorobenzoic acid?
The InChIKey is BCVGEABWEBJFBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14FN3O3/c15-12-8-9(2-5-11(12)13(19)20)17-14(21)18(7-1-6-16)10-3-4-10/h2,5,8,10H,1,3-4,7H2,(H,17,21)(H,19,20).
What are the key properties of 4-[[2-cyanoethyl(cyclopropyl)carbamoyl]amino]-2-fluorobenzoic acid?
4-[[2-cyanoethyl(cyclopropyl)carbamoyl]amino]-2-fluorobenzoic acid has a molecular weight of 291.28 g/mol, XLogP of 2.43, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-cyanoethyl(cyclopropyl)carbamoyl]amino]-2-fluorobenzoic acid is sourced from PubChem (CID 107796191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).