5-[[2-(2,4-difluorophenyl)-2-pyrrolidin-1-ylethyl]amino]-2-methyl-1,3-oxazole-4-carbonitrile

C17H18F2N4O — CID 110210578

IUPAC5-[[2-(2,4-difluorophenyl)-2-pyrrolidin-1-ylethyl]amino]-2-methyl-1,3-oxazole-4-carbonitrile
SMILESCc1nc(C#N)c(NCC(c2ccc(F)cc2F)N2CCCC2)o1
InChIInChI=1S/C17H18F2N4O/c1-11-22-15(9-20)17(24-11)21-10-16(23-6-2-3-7-23)13-5-4-12(18)8-14(13)19/h4-5,8,16,21H,2-3,6-7,10H2,1H3
InChIKeyBAFUFQHXCONXJG-UHFFFAOYSA-N
MW332.35 g/mol
LogP3.38
Rot. Bonds5

About 5-[[2-(2,4-difluorophenyl)-2-pyrrolidin-1-ylethyl]amino]-2-methyl-1,3-oxazole-4-carbonitrile

5-[[2-(2,4-difluorophenyl)-2-pyrrolidin-1-ylethyl]amino]-2-methyl-1,3-oxazole-4-carbonitrile (PubChem CID 110210578) has the molecular formula C17H18F2N4O and a molecular weight of 332.35 g/mol. Its IUPAC name is 5-[[2-(2,4-difluorophenyl)-2-pyrrolidin-1-ylethyl]amino]-2-methyl-1,3-oxazole-4-carbonitrile.

Molecular Properties

Compound Name5-[[2-(2,4-difluorophenyl)-2-pyrrolidin-1-ylethyl]amino]-2-methyl-1,3-oxazole-4-carbonitrile
PubChem CID110210578
Molecular FormulaC17H18F2N4O
Molecular Weight332.35 g/mol
Exact Mass332.14
IUPAC Name5-[[2-(2,4-difluorophenyl)-2-pyrrolidin-1-ylethyl]amino]-2-methyl-1,3-oxazole-4-carbonitrile
SMILESCc1nc(C#N)c(NCC(c2ccc(F)cc2F)N2CCCC2)o1
InChIInChI=1S/C17H18F2N4O/c1-11-22-15(9-20)17(24-11)21-10-16(23-6-2-3-7-23)13-5-4-12(18)8-14(13)19/h4-5,8,16,21H,2-3,6-7,10H2,1H3
InChIKeyBAFUFQHXCONXJG-UHFFFAOYSA-N
XLogP3.38
TPSA65.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.35
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-[[2-(4-chlorophenyl)-2-piperidin-1-ylethyl]amino]-2-[2-(4-fluorophenyl)ethenyl]-1,3-oxazole-4-carbonitrile
CID 171145904
2-[2-(4-fluorophenyl)ethenyl]-5-[(2-phenyl-2-piperidin-1-ylethyl)amino]-1,3-oxazole-4-carbonitrile
CID 171145905
5-[[2-(2-chlorophenyl)-2-morpholin-4-ylethyl]amino]-2-[(E)-2-(4-fluorophenyl)ethenyl]-1,3-oxazole-4-carbonitrile
CID 139582231
2-tert-butyl-5-[[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]amino]-1,3-oxazole-4-carbonitrile
CID 17013378
2-(furan-2-yl)-5-[[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]amino]-1,3-oxazole-4-carbonitrile
CID 139582550
2-(2,4-difluorophenyl)-2-piperidin-1-ylethanol
CID 54775718
5-[[(2S)-2-(4-chlorophenyl)-2-piperidin-1-ylethyl]amino]-2-phenyl-1,3-oxazole-4-carbonitrile
CID 34925081
5-[[(2S)-2-(2-chlorophenyl)-2-morpholin-4-ylethyl]amino]-2-(2-methylpropyl)-1,3-oxazole-4-carbonitrile
CID 35181136
ethanol;bis(5-[[2-(furan-2-yl)-2-piperidin-1-ylethyl]amino]-2-thiophen-2-yl-1,3-oxazole-4-carbonitrile)
CID 146121027
5-[[(2S)-2-(4-tert-butylphenyl)-2-pyrrolidin-1-ylethyl]amino]-2-[(4-chlorophenoxy)methyl]-1,3-oxazole-4-carbonitrile
CID 51699204
2-[(2,4-dimethylphenoxy)methyl]-5-[(2-phenyl-2-piperidin-1-ylethyl)amino]-1,3-oxazole-4-carbonitrile
CID 46299941
5-[[(2R)-2-(4-tert-butylphenyl)-2-piperidin-1-ylethyl]amino]-2-[(4-chlorophenoxy)methyl]-1,3-oxazole-4-carbonitrile
CID 51699180

Frequently Asked Questions

What is the IUPAC name of 5-[[2-(2,4-difluorophenyl)-2-pyrrolidin-1-ylethyl]amino]-2-methyl-1,3-oxazole-4-carbonitrile?
The IUPAC name of 5-[[2-(2,4-difluorophenyl)-2-pyrrolidin-1-ylethyl]amino]-2-methyl-1,3-oxazole-4-carbonitrile (CID 110210578) is 5-[[2-(2,4-difluorophenyl)-2-pyrrolidin-1-ylethyl]amino]-2-methyl-1,3-oxazole-4-carbonitrile.
What is the SMILES notation for 5-[[2-(2,4-difluorophenyl)-2-pyrrolidin-1-ylethyl]amino]-2-methyl-1,3-oxazole-4-carbonitrile?
The canonical SMILES for 5-[[2-(2,4-difluorophenyl)-2-pyrrolidin-1-ylethyl]amino]-2-methyl-1,3-oxazole-4-carbonitrile is Cc1nc(C#N)c(NCC(c2ccc(F)cc2F)N2CCCC2)o1.
What is the InChIKey of 5-[[2-(2,4-difluorophenyl)-2-pyrrolidin-1-ylethyl]amino]-2-methyl-1,3-oxazole-4-carbonitrile?
The InChIKey is BAFUFQHXCONXJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F2N4O/c1-11-22-15(9-20)17(24-11)21-10-16(23-6-2-3-7-23)13-5-4-12(18)8-14(13)19/h4-5,8,16,21H,2-3,6-7,10H2,1H3.
What are the key properties of 5-[[2-(2,4-difluorophenyl)-2-pyrrolidin-1-ylethyl]amino]-2-methyl-1,3-oxazole-4-carbonitrile?
5-[[2-(2,4-difluorophenyl)-2-pyrrolidin-1-ylethyl]amino]-2-methyl-1,3-oxazole-4-carbonitrile has a molecular weight of 332.35 g/mol, XLogP of 3.38, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(2,4-difluorophenyl)-2-pyrrolidin-1-ylethyl]amino]-2-methyl-1,3-oxazole-4-carbonitrile is sourced from PubChem (CID 110210578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).