5-[(3-fluoro-4-pyrrolidin-1-ylanilino)methyl]furan-2-carbonitrile

C16H16FN3O — CID 115743234

IUPAC5-[(3-fluoro-4-pyrrolidin-1-ylanilino)methyl]furan-2-carbonitrile
SMILESN#Cc1ccc(CNc2ccc(N3CCCC3)c(F)c2)o1
InChIInChI=1S/C16H16FN3O/c17-15-9-12(3-6-16(15)20-7-1-2-8-20)19-11-14-5-4-13(10-18)21-14/h3-6,9,19H,1-2,7-8,11H2
InChIKeyDDAPTMORUAQZTL-UHFFFAOYSA-N
MW285.32 g/mol
LogP3.50
Rot. Bonds4

About 5-[(3-fluoro-4-pyrrolidin-1-ylanilino)methyl]furan-2-carbonitrile

5-[(3-fluoro-4-pyrrolidin-1-ylanilino)methyl]furan-2-carbonitrile (PubChem CID 115743234) has the molecular formula C16H16FN3O and a molecular weight of 285.32 g/mol. Its IUPAC name is 5-[(3-fluoro-4-pyrrolidin-1-ylanilino)methyl]furan-2-carbonitrile.

Molecular Properties

Compound Name5-[(3-fluoro-4-pyrrolidin-1-ylanilino)methyl]furan-2-carbonitrile
PubChem CID115743234
Molecular FormulaC16H16FN3O
Molecular Weight285.32 g/mol
Exact Mass285.13
IUPAC Name5-[(3-fluoro-4-pyrrolidin-1-ylanilino)methyl]furan-2-carbonitrile
SMILESN#Cc1ccc(CNc2ccc(N3CCCC3)c(F)c2)o1
InChIInChI=1S/C16H16FN3O/c17-15-9-12(3-6-16(15)20-7-1-2-8-20)19-11-14-5-4-13(10-18)21-14/h3-6,9,19H,1-2,7-8,11H2
InChIKeyDDAPTMORUAQZTL-UHFFFAOYSA-N
XLogP3.50
TPSA52.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.32
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze 5-[(3-fluoro-4-pyrrolidin-1-ylanilino)methyl]furan-2-carbonitrile 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-[(5-bromofuran-2-yl)methyl]-3-fluoro-4-pyrrolidin-1-ylaniline
CID 60935863
5-[(4-chloro-3-fluoroanilino)methyl]furan-2-carbonitrile
CID 113481534
5-[(3-pyrrolidin-1-ylanilino)methyl]furan-2-carbonitrile
CID 115743993
5-[[(1-acetyl-2,3-dihydroindol-5-yl)amino]methyl]furan-2-carbonitrile
CID 115652501
N-benzyl-3-fluoro-4-piperidin-1-ylaniline
CID 70256130
5-[(4-bromoanilino)methyl]furan-2-carbonitrile
CID 115909240
N-(3-fluoro-4-pyrrolidin-1-ylphenyl)formamide
CID 64992307
5-[(3-chloro-4-hydroxyanilino)methyl]furan-2-carbonitrile
CID 107678453
5-[[3-(2-oxopyrrolidin-1-yl)anilino]methyl]furan-2-carbonitrile
CID 115652504
3-fluoro-N-(piperidin-4-ylmethyl)-4-pyrrolidin-1-ylaniline
CID 79707391
5-[(3,4-diethoxyanilino)methyl]furan-2-carbonitrile
CID 115671135
6-(3-fluoro-4-pyrrolidin-1-ylanilino)pyridine-2-carbonitrile
CID 133392194

Frequently Asked Questions

What is the IUPAC name of 5-[(3-fluoro-4-pyrrolidin-1-ylanilino)methyl]furan-2-carbonitrile?
The IUPAC name of 5-[(3-fluoro-4-pyrrolidin-1-ylanilino)methyl]furan-2-carbonitrile (CID 115743234) is 5-[(3-fluoro-4-pyrrolidin-1-ylanilino)methyl]furan-2-carbonitrile.
What is the SMILES notation for 5-[(3-fluoro-4-pyrrolidin-1-ylanilino)methyl]furan-2-carbonitrile?
The canonical SMILES for 5-[(3-fluoro-4-pyrrolidin-1-ylanilino)methyl]furan-2-carbonitrile is N#Cc1ccc(CNc2ccc(N3CCCC3)c(F)c2)o1.
What is the InChIKey of 5-[(3-fluoro-4-pyrrolidin-1-ylanilino)methyl]furan-2-carbonitrile?
The InChIKey is DDAPTMORUAQZTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FN3O/c17-15-9-12(3-6-16(15)20-7-1-2-8-20)19-11-14-5-4-13(10-18)21-14/h3-6,9,19H,1-2,7-8,11H2.
What are the key properties of 5-[(3-fluoro-4-pyrrolidin-1-ylanilino)methyl]furan-2-carbonitrile?
5-[(3-fluoro-4-pyrrolidin-1-ylanilino)methyl]furan-2-carbonitrile has a molecular weight of 285.32 g/mol, XLogP of 3.50, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-fluoro-4-pyrrolidin-1-ylanilino)methyl]furan-2-carbonitrile is sourced from PubChem (CID 115743234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).