5-[[(3,4-difluorophenyl)methyl-(pyridin-3-ylmethyl)amino]methyl]thiophene-2-carbonitrile

C19H15F2N3S — CID 71682938

IUPAC5-[[(3,4-difluorophenyl)methyl-(pyridin-3-ylmethyl)amino]methyl]thiophene-2-carbonitrile
SMILESN#Cc1ccc(CN(Cc2cccnc2)Cc2ccc(F)c(F)c2)s1
InChIInChI=1S/C19H15F2N3S/c20-18-6-3-14(8-19(18)21)11-24(12-15-2-1-7-23-10-15)13-17-5-4-16(9-22)25-17/h1-8,10H,11-13H2
InChIKeyGQSSFCHTFUVDRF-UHFFFAOYSA-N
MW355.41 g/mol
LogP4.50
Rot. Bonds6

About 5-[[(3,4-difluorophenyl)methyl-(pyridin-3-ylmethyl)amino]methyl]thiophene-2-carbonitrile

5-[[(3,4-difluorophenyl)methyl-(pyridin-3-ylmethyl)amino]methyl]thiophene-2-carbonitrile (PubChem CID 71682938) has the molecular formula C19H15F2N3S and a molecular weight of 355.41 g/mol. Its IUPAC name is 5-[[(3,4-difluorophenyl)methyl-(pyridin-3-ylmethyl)amino]methyl]thiophene-2-carbonitrile.

Molecular Properties

Compound Name5-[[(3,4-difluorophenyl)methyl-(pyridin-3-ylmethyl)amino]methyl]thiophene-2-carbonitrile
PubChem CID71682938
Molecular FormulaC19H15F2N3S
Molecular Weight355.41 g/mol
Exact Mass355.10
IUPAC Name5-[[(3,4-difluorophenyl)methyl-(pyridin-3-ylmethyl)amino]methyl]thiophene-2-carbonitrile
SMILESN#Cc1ccc(CN(Cc2cccnc2)Cc2ccc(F)c(F)c2)s1
InChIInChI=1S/C19H15F2N3S/c20-18-6-3-14(8-19(18)21)11-24(12-15-2-1-7-23-10-15)13-17-5-4-16(9-22)25-17/h1-8,10H,11-13H2
InChIKeyGQSSFCHTFUVDRF-UHFFFAOYSA-N
XLogP4.50
TPSA39.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.41
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 5-[[(3,4-difluorophenyl)methyl-(pyridin-3-ylmethyl)amino]methyl]thiophene-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

Frequently Asked Questions

What is the IUPAC name of 5-[[(3,4-difluorophenyl)methyl-(pyridin-3-ylmethyl)amino]methyl]thiophene-2-carbonitrile?
The IUPAC name of 5-[[(3,4-difluorophenyl)methyl-(pyridin-3-ylmethyl)amino]methyl]thiophene-2-carbonitrile (CID 71682938) is 5-[[(3,4-difluorophenyl)methyl-(pyridin-3-ylmethyl)amino]methyl]thiophene-2-carbonitrile.
What is the SMILES notation for 5-[[(3,4-difluorophenyl)methyl-(pyridin-3-ylmethyl)amino]methyl]thiophene-2-carbonitrile?
The canonical SMILES for 5-[[(3,4-difluorophenyl)methyl-(pyridin-3-ylmethyl)amino]methyl]thiophene-2-carbonitrile is N#Cc1ccc(CN(Cc2cccnc2)Cc2ccc(F)c(F)c2)s1.
What is the InChIKey of 5-[[(3,4-difluorophenyl)methyl-(pyridin-3-ylmethyl)amino]methyl]thiophene-2-carbonitrile?
The InChIKey is GQSSFCHTFUVDRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F2N3S/c20-18-6-3-14(8-19(18)21)11-24(12-15-2-1-7-23-10-15)13-17-5-4-16(9-22)25-17/h1-8,10H,11-13H2.
What are the key properties of 5-[[(3,4-difluorophenyl)methyl-(pyridin-3-ylmethyl)amino]methyl]thiophene-2-carbonitrile?
5-[[(3,4-difluorophenyl)methyl-(pyridin-3-ylmethyl)amino]methyl]thiophene-2-carbonitrile has a molecular weight of 355.41 g/mol, XLogP of 4.50, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(3,4-difluorophenyl)methyl-(pyridin-3-ylmethyl)amino]methyl]thiophene-2-carbonitrile is sourced from PubChem (CID 71682938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).