[2-(aminomethyl)pyrrolidin-1-yl]-[1-(2-fluorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]methanone

C17H22FN5O — CID 119633234

IUPAC[2-(aminomethyl)pyrrolidin-1-yl]-[1-(2-fluorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]methanone
SMILESCC(C)c1nc(C(=O)N2CCCC2CN)nn1-c1ccccc1F
InChIInChI=1S/C17H22FN5O/c1-11(2)16-20-15(17(24)22-9-5-6-12(22)10-19)21-23(16)14-8-4-3-7-13(14)18/h3-4,7-8,11-12H,5-6,9-10,19H2,1-2H3
InChIKeyWCTGEXMHUHRTIK-UHFFFAOYSA-N
MW331.39 g/mol
LogP2.09
Rot. Bonds4

About [2-(aminomethyl)pyrrolidin-1-yl]-[1-(2-fluorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]methanone

[2-(aminomethyl)pyrrolidin-1-yl]-[1-(2-fluorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]methanone (PubChem CID 119633234) has the molecular formula C17H22FN5O and a molecular weight of 331.39 g/mol. Its IUPAC name is [2-(aminomethyl)pyrrolidin-1-yl]-[1-(2-fluorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]methanone.

Molecular Properties

Compound Name[2-(aminomethyl)pyrrolidin-1-yl]-[1-(2-fluorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]methanone
PubChem CID119633234
Molecular FormulaC17H22FN5O
Molecular Weight331.39 g/mol
Exact Mass331.18
IUPAC Name[2-(aminomethyl)pyrrolidin-1-yl]-[1-(2-fluorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]methanone
SMILESCC(C)c1nc(C(=O)N2CCCC2CN)nn1-c1ccccc1F
InChIInChI=1S/C17H22FN5O/c1-11(2)16-20-15(17(24)22-9-5-6-12(22)10-19)21-23(16)14-8-4-3-7-13(14)18/h3-4,7-8,11-12H,5-6,9-10,19H2,1-2H3
InChIKeyWCTGEXMHUHRTIK-UHFFFAOYSA-N
XLogP2.09
TPSA77.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.39
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[1-(2-fluorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]-[3-(methylaminomethyl)piperidin-1-yl]methanone
CID 119397376
1-(2-fluorophenyl)-N-methyl-N-[2-(1-methylpiperidin-2-yl)ethyl]-5-propan-2-yl-1,2,4-triazole-3-carboxamide
CID 126774336
1,4-diazepan-1-yl-[1-(2-fluorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]methanone
CID 119416977
3-[2-(aminomethyl)piperidine-1-carbonyl]-1-(2-fluorophenyl)-6-methylpyridazin-4-one
CID 119468055
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[1-(2-fluorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]methanone
CID 120746177
1-[1-(2-fluorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carbonyl]-5-methylpiperidine-3-carboxylic acid
CID 122118140
[2-(methylaminomethyl)pyrrolidin-1-yl]-[5-methyl-1-(2-propan-2-ylphenyl)-1,2,4-triazol-3-yl]methanone
CID 119649445
[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-[5-(2-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone
CID 118426768
[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-[4-(3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]methanone
CID 124595459
[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-phenylmethanone
CID 28706917
1-(2-fluorophenyl)-N-(3-methylpiperidin-4-yl)-5-propan-2-yl-1,2,4-triazole-3-carboxamide;hydrochloride
CID 120556336
6-[[1-(2-fluorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carbonyl]amino]hexanoic acid
CID 119352122

Frequently Asked Questions

What is the IUPAC name of [2-(aminomethyl)pyrrolidin-1-yl]-[1-(2-fluorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]methanone?
The IUPAC name of [2-(aminomethyl)pyrrolidin-1-yl]-[1-(2-fluorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]methanone (CID 119633234) is [2-(aminomethyl)pyrrolidin-1-yl]-[1-(2-fluorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]methanone.
What is the SMILES notation for [2-(aminomethyl)pyrrolidin-1-yl]-[1-(2-fluorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]methanone?
The canonical SMILES for [2-(aminomethyl)pyrrolidin-1-yl]-[1-(2-fluorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]methanone is CC(C)c1nc(C(=O)N2CCCC2CN)nn1-c1ccccc1F.
What is the InChIKey of [2-(aminomethyl)pyrrolidin-1-yl]-[1-(2-fluorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]methanone?
The InChIKey is WCTGEXMHUHRTIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FN5O/c1-11(2)16-20-15(17(24)22-9-5-6-12(22)10-19)21-23(16)14-8-4-3-7-13(14)18/h3-4,7-8,11-12H,5-6,9-10,19H2,1-2H3.
What are the key properties of [2-(aminomethyl)pyrrolidin-1-yl]-[1-(2-fluorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]methanone?
[2-(aminomethyl)pyrrolidin-1-yl]-[1-(2-fluorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]methanone has a molecular weight of 331.39 g/mol, XLogP of 2.09, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(aminomethyl)pyrrolidin-1-yl]-[1-(2-fluorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]methanone is sourced from PubChem (CID 119633234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).