[2-(aminomethyl)-3,3-difluoropyrrolidin-1-yl]-[2-methyl-6-(triazol-2-yl)phenyl]methanone

C15H17F2N5O — CID 145018798

IUPAC[2-(aminomethyl)-3,3-difluoropyrrolidin-1-yl]-[2-methyl-6-(triazol-2-yl)phenyl]methanone
SMILESCc1cccc(-n2nccn2)c1C(=O)N1CCC(F)(F)C1CN
InChIInChI=1S/C15H17F2N5O/c1-10-3-2-4-11(22-19-6-7-20-22)13(10)14(23)21-8-5-15(16,17)12(21)9-18/h2-4,6-7,12H,5,8-9,18H2,1H3
InChIKeyHGACYLFSODSPSE-UHFFFAOYSA-N
MW321.33 g/mol
LogP1.38
Rot. Bonds3

About [2-(aminomethyl)-3,3-difluoropyrrolidin-1-yl]-[2-methyl-6-(triazol-2-yl)phenyl]methanone

[2-(aminomethyl)-3,3-difluoropyrrolidin-1-yl]-[2-methyl-6-(triazol-2-yl)phenyl]methanone (PubChem CID 145018798) has the molecular formula C15H17F2N5O and a molecular weight of 321.33 g/mol. Its IUPAC name is [2-(aminomethyl)-3,3-difluoropyrrolidin-1-yl]-[2-methyl-6-(triazol-2-yl)phenyl]methanone.

Molecular Properties

Compound Name[2-(aminomethyl)-3,3-difluoropyrrolidin-1-yl]-[2-methyl-6-(triazol-2-yl)phenyl]methanone
PubChem CID145018798
Molecular FormulaC15H17F2N5O
Molecular Weight321.33 g/mol
Exact Mass321.14
IUPAC Name[2-(aminomethyl)-3,3-difluoropyrrolidin-1-yl]-[2-methyl-6-(triazol-2-yl)phenyl]methanone
SMILESCc1cccc(-n2nccn2)c1C(=O)N1CCC(F)(F)C1CN
InChIInChI=1S/C15H17F2N5O/c1-10-3-2-4-11(22-19-6-7-20-22)13(10)14(23)21-8-5-15(16,17)12(21)9-18/h2-4,6-7,12H,5,8-9,18H2,1H3
InChIKeyHGACYLFSODSPSE-UHFFFAOYSA-N
XLogP1.38
TPSA77.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.33
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[[(5-chloropyrimidin-2-yl)amino]methyl]-3,3-difluoropyrrolidin-1-yl]-[3-methyl-2-(triazol-2-yl)phenyl]methanone
CID 118865499
[(2S,3R)-2-[(1,3-benzoxazol-2-ylamino)methyl]-3-methylpiperidin-1-yl]-[2-methyl-6-(triazol-2-yl)phenyl]methanone
CID 118320054
[3,3-difluoro-2-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]pyrrolidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 163502547
[2,3-difluoro-6-(triazol-2-yl)phenyl]-[(2R)-3,3-difluoro-2-[2-[5-(trifluoromethyl)-2-pyridinyl]ethyl]pyrrolidin-1-yl]methanone
CID 147927066
[(2S)-2-[3-(3-chloro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-[2-methyl-6-(triazol-2-yl)phenyl]methanone
CID 134143002
[4-(fluoromethyl)-7-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-5-azatricyclo[4.2.0.01,3]octan-5-yl]-[2-methyl-6-(triazol-2-yl)phenyl]methanone
CID 154040288
[(3aS,6aS)-1-(4,6-dimethylpyrimidin-2-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-[2-fluoro-6-(triazol-2-yl)phenyl]methanone
CID 165124177
2-hydroxy-6-(triazol-2-yl)benzoic acid
CID 84672925
[2-chloro-6-(triazol-2-yl)phenyl]-[3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone
CID 123315650
[2-(aminomethyl)azetidin-1-yl]-[2-methyl-6-(4-methylphenyl)phenyl]methanone
CID 68992891
2-methyl-6-pyrazol-1-ylbenzoic acid
CID 84670599
[(2R)-3,3-difluoro-2-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]pyrrolidin-1-yl]-[5-fluoro-2-(triazol-2-yl)phenyl]methanone
CID 118865510

Frequently Asked Questions

What is the IUPAC name of [2-(aminomethyl)-3,3-difluoropyrrolidin-1-yl]-[2-methyl-6-(triazol-2-yl)phenyl]methanone?
The IUPAC name of [2-(aminomethyl)-3,3-difluoropyrrolidin-1-yl]-[2-methyl-6-(triazol-2-yl)phenyl]methanone (CID 145018798) is [2-(aminomethyl)-3,3-difluoropyrrolidin-1-yl]-[2-methyl-6-(triazol-2-yl)phenyl]methanone.
What is the SMILES notation for [2-(aminomethyl)-3,3-difluoropyrrolidin-1-yl]-[2-methyl-6-(triazol-2-yl)phenyl]methanone?
The canonical SMILES for [2-(aminomethyl)-3,3-difluoropyrrolidin-1-yl]-[2-methyl-6-(triazol-2-yl)phenyl]methanone is Cc1cccc(-n2nccn2)c1C(=O)N1CCC(F)(F)C1CN.
What is the InChIKey of [2-(aminomethyl)-3,3-difluoropyrrolidin-1-yl]-[2-methyl-6-(triazol-2-yl)phenyl]methanone?
The InChIKey is HGACYLFSODSPSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F2N5O/c1-10-3-2-4-11(22-19-6-7-20-22)13(10)14(23)21-8-5-15(16,17)12(21)9-18/h2-4,6-7,12H,5,8-9,18H2,1H3.
What are the key properties of [2-(aminomethyl)-3,3-difluoropyrrolidin-1-yl]-[2-methyl-6-(triazol-2-yl)phenyl]methanone?
[2-(aminomethyl)-3,3-difluoropyrrolidin-1-yl]-[2-methyl-6-(triazol-2-yl)phenyl]methanone has a molecular weight of 321.33 g/mol, XLogP of 1.38, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(aminomethyl)-3,3-difluoropyrrolidin-1-yl]-[2-methyl-6-(triazol-2-yl)phenyl]methanone is sourced from PubChem (CID 145018798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).