2-[[3-(4-cyano-2-fluoroanilino)cyclobutyl]-(cyclopropylmethyl)amino]acetic acid

C17H20FN3O2 — CID 122061571

IUPAC2-[[3-(4-cyano-2-fluoroanilino)cyclobutyl]-(cyclopropylmethyl)amino]acetic acid
SMILESN#Cc1ccc(NC2CC(N(CC(=O)O)CC3CC3)C2)c(F)c1
InChIInChI=1S/C17H20FN3O2/c18-15-5-12(8-19)3-4-16(15)20-13-6-14(7-13)21(10-17(22)23)9-11-1-2-11/h3-5,11,13-14,20H,1-2,6-7,9-10H2,(H,22,23)
InChIKeyXBUBNLMELBLLGZ-UHFFFAOYSA-N
MW317.36 g/mol
LogP2.44
Rot. Bonds7

About 2-[[3-(4-cyano-2-fluoroanilino)cyclobutyl]-(cyclopropylmethyl)amino]acetic acid

2-[[3-(4-cyano-2-fluoroanilino)cyclobutyl]-(cyclopropylmethyl)amino]acetic acid (PubChem CID 122061571) has the molecular formula C17H20FN3O2 and a molecular weight of 317.36 g/mol. Its IUPAC name is 2-[[3-(4-cyano-2-fluoroanilino)cyclobutyl]-(cyclopropylmethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[[3-(4-cyano-2-fluoroanilino)cyclobutyl]-(cyclopropylmethyl)amino]acetic acid
PubChem CID122061571
Molecular FormulaC17H20FN3O2
Molecular Weight317.36 g/mol
Exact Mass317.15
IUPAC Name2-[[3-(4-cyano-2-fluoroanilino)cyclobutyl]-(cyclopropylmethyl)amino]acetic acid
SMILESN#Cc1ccc(NC2CC(N(CC(=O)O)CC3CC3)C2)c(F)c1
InChIInChI=1S/C17H20FN3O2/c18-15-5-12(8-19)3-4-16(15)20-13-6-14(7-13)21(10-17(22)23)9-11-1-2-11/h3-5,11,13-14,20H,1-2,6-7,9-10H2,(H,22,23)
InChIKeyXBUBNLMELBLLGZ-UHFFFAOYSA-N
XLogP2.44
TPSA76.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.36
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[[3-(4-cyano-2-fluoroanilino)cyclobutyl]-(cyclopropylmethyl)amino]acetic 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-chloro-5-cyano-2-pyridinyl)amino]cyclobutyl]-(cyclopropylmethyl)amino]acetic acid
CID 122061417
2-[[3-[(4-chloro-2-fluorophenyl)carbamoylamino]cyclobutyl]-(cyclopropylmethyl)amino]acetic acid
CID 122073782
2-[cyclopropylmethyl-[3-[(2,4,5-trifluorophenyl)carbamoylamino]cyclobutyl]amino]acetic acid
CID 122079542
2-[cyclopropylmethyl-[3-(5-methyl-2-nitroanilino)cyclobutyl]amino]acetic acid
CID 122061552
2-[cyclopropylmethyl-[3-(2-methylsulfonyl-4-nitroanilino)cyclobutyl]amino]acetic acid
CID 122061208
2-[(4-cyano-2-fluorophenyl)methyl-cyclopentylamino]acetic acid
CID 60833177
2-[cyclopropylmethyl-[3-(5-methoxy-2-nitroanilino)cyclobutyl]amino]acetic acid
CID 122061197
2-[cyclopropylmethyl-[3-[(7-fluoroisoquinolin-1-yl)amino]cyclobutyl]amino]acetic acid
CID 122061484
2-[[3-[(3-cyano-2-methylphenyl)carbamoylamino]cyclobutyl]-(cyclopropylmethyl)amino]acetic acid
CID 122087273
4-[(3-cyclopropylcyclohexyl)amino]-3-fluorobenzonitrile
CID 79033558
4-[cyclopropyl(cyclopropylmethyl)amino]-3-fluorobenzonitrile
CID 64520153
2-[cyclopropylmethyl-[3-[(4,6-dimethoxypyrimidin-2-yl)amino]cyclobutyl]amino]acetic acid
CID 122061350

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(4-cyano-2-fluoroanilino)cyclobutyl]-(cyclopropylmethyl)amino]acetic acid?
The IUPAC name of 2-[[3-(4-cyano-2-fluoroanilino)cyclobutyl]-(cyclopropylmethyl)amino]acetic acid (CID 122061571) is 2-[[3-(4-cyano-2-fluoroanilino)cyclobutyl]-(cyclopropylmethyl)amino]acetic acid.
What is the SMILES notation for 2-[[3-(4-cyano-2-fluoroanilino)cyclobutyl]-(cyclopropylmethyl)amino]acetic acid?
The canonical SMILES for 2-[[3-(4-cyano-2-fluoroanilino)cyclobutyl]-(cyclopropylmethyl)amino]acetic acid is N#Cc1ccc(NC2CC(N(CC(=O)O)CC3CC3)C2)c(F)c1.
What is the InChIKey of 2-[[3-(4-cyano-2-fluoroanilino)cyclobutyl]-(cyclopropylmethyl)amino]acetic acid?
The InChIKey is XBUBNLMELBLLGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FN3O2/c18-15-5-12(8-19)3-4-16(15)20-13-6-14(7-13)21(10-17(22)23)9-11-1-2-11/h3-5,11,13-14,20H,1-2,6-7,9-10H2,(H,22,23).
What are the key properties of 2-[[3-(4-cyano-2-fluoroanilino)cyclobutyl]-(cyclopropylmethyl)amino]acetic acid?
2-[[3-(4-cyano-2-fluoroanilino)cyclobutyl]-(cyclopropylmethyl)amino]acetic acid has a molecular weight of 317.36 g/mol, XLogP of 2.44, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(4-cyano-2-fluoroanilino)cyclobutyl]-(cyclopropylmethyl)amino]acetic acid is sourced from PubChem (CID 122061571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).