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

C19H16FN3S — CID 71682937

IUPAC5-[[(4-fluorophenyl)methyl-(pyridin-3-ylmethyl)amino]methyl]thiophene-2-carbonitrile
SMILESN#Cc1ccc(CN(Cc2ccc(F)cc2)Cc2cccnc2)s1
InChIInChI=1S/C19H16FN3S/c20-17-5-3-15(4-6-17)12-23(13-16-2-1-9-22-11-16)14-19-8-7-18(10-21)24-19/h1-9,11H,12-14H2
InChIKeyANYBJMHRYDQOJI-UHFFFAOYSA-N
MW337.42 g/mol
LogP4.36
Rot. Bonds6

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

5-[[(4-fluorophenyl)methyl-(pyridin-3-ylmethyl)amino]methyl]thiophene-2-carbonitrile (PubChem CID 71682937) has the molecular formula C19H16FN3S and a molecular weight of 337.42 g/mol. Its IUPAC name is 5-[[(4-fluorophenyl)methyl-(pyridin-3-ylmethyl)amino]methyl]thiophene-2-carbonitrile.

Molecular Properties

Compound Name5-[[(4-fluorophenyl)methyl-(pyridin-3-ylmethyl)amino]methyl]thiophene-2-carbonitrile
PubChem CID71682937
Molecular FormulaC19H16FN3S
Molecular Weight337.42 g/mol
Exact Mass337.10
IUPAC Name5-[[(4-fluorophenyl)methyl-(pyridin-3-ylmethyl)amino]methyl]thiophene-2-carbonitrile
SMILESN#Cc1ccc(CN(Cc2ccc(F)cc2)Cc2cccnc2)s1
InChIInChI=1S/C19H16FN3S/c20-17-5-3-15(4-6-17)12-23(13-16-2-1-9-22-11-16)14-19-8-7-18(10-21)24-19/h1-9,11H,12-14H2
InChIKeyANYBJMHRYDQOJI-UHFFFAOYSA-N
XLogP4.36
TPSA39.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[[(4-fluorophenyl)methyl-(pyridin-3-ylmethyl)amino]methyl]thiophene-2-carbonitrile?
The IUPAC name of 5-[[(4-fluorophenyl)methyl-(pyridin-3-ylmethyl)amino]methyl]thiophene-2-carbonitrile (CID 71682937) is 5-[[(4-fluorophenyl)methyl-(pyridin-3-ylmethyl)amino]methyl]thiophene-2-carbonitrile.
What is the SMILES notation for 5-[[(4-fluorophenyl)methyl-(pyridin-3-ylmethyl)amino]methyl]thiophene-2-carbonitrile?
The canonical SMILES for 5-[[(4-fluorophenyl)methyl-(pyridin-3-ylmethyl)amino]methyl]thiophene-2-carbonitrile is N#Cc1ccc(CN(Cc2ccc(F)cc2)Cc2cccnc2)s1.
What is the InChIKey of 5-[[(4-fluorophenyl)methyl-(pyridin-3-ylmethyl)amino]methyl]thiophene-2-carbonitrile?
The InChIKey is ANYBJMHRYDQOJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16FN3S/c20-17-5-3-15(4-6-17)12-23(13-16-2-1-9-22-11-16)14-19-8-7-18(10-21)24-19/h1-9,11H,12-14H2.
What are the key properties of 5-[[(4-fluorophenyl)methyl-(pyridin-3-ylmethyl)amino]methyl]thiophene-2-carbonitrile?
5-[[(4-fluorophenyl)methyl-(pyridin-3-ylmethyl)amino]methyl]thiophene-2-carbonitrile has a molecular weight of 337.42 g/mol, XLogP of 4.36, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(4-fluorophenyl)methyl-(pyridin-3-ylmethyl)amino]methyl]thiophene-2-carbonitrile is sourced from PubChem (CID 71682937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).