3-fluoro-4-[[(5-methyl-1,3-oxazol-2-yl)methyl-(1-methylpyrrolidin-3-yl)amino]methyl]benzonitrile

C18H21FN4O — CID 71927235

IUPAC3-fluoro-4-[[(5-methyl-1,3-oxazol-2-yl)methyl-(1-methylpyrrolidin-3-yl)amino]methyl]benzonitrile
SMILESCc1cnc(CN(Cc2ccc(C#N)cc2F)C2CCN(C)C2)o1
InChIInChI=1S/C18H21FN4O/c1-13-9-21-18(24-13)12-23(16-5-6-22(2)11-16)10-15-4-3-14(8-20)7-17(15)19/h3-4,7,9,16H,5-6,10-12H2,1-2H3
InChIKeyCVNDUBLADQMXLW-UHFFFAOYSA-N
MW328.39 g/mol
LogP2.70
Rot. Bonds5

About 3-fluoro-4-[[(5-methyl-1,3-oxazol-2-yl)methyl-(1-methylpyrrolidin-3-yl)amino]methyl]benzonitrile

3-fluoro-4-[[(5-methyl-1,3-oxazol-2-yl)methyl-(1-methylpyrrolidin-3-yl)amino]methyl]benzonitrile (PubChem CID 71927235) has the molecular formula C18H21FN4O and a molecular weight of 328.39 g/mol. Its IUPAC name is 3-fluoro-4-[[(5-methyl-1,3-oxazol-2-yl)methyl-(1-methylpyrrolidin-3-yl)amino]methyl]benzonitrile.

Molecular Properties

Compound Name3-fluoro-4-[[(5-methyl-1,3-oxazol-2-yl)methyl-(1-methylpyrrolidin-3-yl)amino]methyl]benzonitrile
PubChem CID71927235
Molecular FormulaC18H21FN4O
Molecular Weight328.39 g/mol
Exact Mass328.17
IUPAC Name3-fluoro-4-[[(5-methyl-1,3-oxazol-2-yl)methyl-(1-methylpyrrolidin-3-yl)amino]methyl]benzonitrile
SMILESCc1cnc(CN(Cc2ccc(C#N)cc2F)C2CCN(C)C2)o1
InChIInChI=1S/C18H21FN4O/c1-13-9-21-18(24-13)12-23(16-5-6-22(2)11-16)10-15-4-3-14(8-20)7-17(15)19/h3-4,7,9,16H,5-6,10-12H2,1-2H3
InChIKeyCVNDUBLADQMXLW-UHFFFAOYSA-N
XLogP2.70
TPSA56.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.39
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[[(5-methyl-1,3-oxazol-2-yl)methyl-(1-methylpyrrolidin-3-yl)amino]methyl]benzonitrile?
The IUPAC name of 3-fluoro-4-[[(5-methyl-1,3-oxazol-2-yl)methyl-(1-methylpyrrolidin-3-yl)amino]methyl]benzonitrile (CID 71927235) is 3-fluoro-4-[[(5-methyl-1,3-oxazol-2-yl)methyl-(1-methylpyrrolidin-3-yl)amino]methyl]benzonitrile.
What is the SMILES notation for 3-fluoro-4-[[(5-methyl-1,3-oxazol-2-yl)methyl-(1-methylpyrrolidin-3-yl)amino]methyl]benzonitrile?
The canonical SMILES for 3-fluoro-4-[[(5-methyl-1,3-oxazol-2-yl)methyl-(1-methylpyrrolidin-3-yl)amino]methyl]benzonitrile is Cc1cnc(CN(Cc2ccc(C#N)cc2F)C2CCN(C)C2)o1.
What is the InChIKey of 3-fluoro-4-[[(5-methyl-1,3-oxazol-2-yl)methyl-(1-methylpyrrolidin-3-yl)amino]methyl]benzonitrile?
The InChIKey is CVNDUBLADQMXLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN4O/c1-13-9-21-18(24-13)12-23(16-5-6-22(2)11-16)10-15-4-3-14(8-20)7-17(15)19/h3-4,7,9,16H,5-6,10-12H2,1-2H3.
What are the key properties of 3-fluoro-4-[[(5-methyl-1,3-oxazol-2-yl)methyl-(1-methylpyrrolidin-3-yl)amino]methyl]benzonitrile?
3-fluoro-4-[[(5-methyl-1,3-oxazol-2-yl)methyl-(1-methylpyrrolidin-3-yl)amino]methyl]benzonitrile has a molecular weight of 328.39 g/mol, XLogP of 2.70, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[[(5-methyl-1,3-oxazol-2-yl)methyl-(1-methylpyrrolidin-3-yl)amino]methyl]benzonitrile is sourced from PubChem (CID 71927235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).