[2-(3-aminopropoxy)-5-fluorophenyl]-[2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]methanone

C17H22FN5O2 — CID 118785190

IUPAC[2-(3-aminopropoxy)-5-fluorophenyl]-[2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]methanone
SMILESCc1nc(C2CCCN2C(=O)c2cc(F)ccc2OCCCN)n[nH]1
InChIInChI=1S/C17H22FN5O2/c1-11-20-16(22-21-11)14-4-2-8-23(14)17(24)13-10-12(18)5-6-15(13)25-9-3-7-19/h5-6,10,14H,2-4,7-9,19H2,1H3,(H,20,21,22)
InChIKeyHCMWUIBBSZKHKB-UHFFFAOYSA-N
MW347.39 g/mol
LogP1.96
Rot. Bonds6

About [2-(3-aminopropoxy)-5-fluorophenyl]-[2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]methanone

[2-(3-aminopropoxy)-5-fluorophenyl]-[2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]methanone (PubChem CID 118785190) has the molecular formula C17H22FN5O2 and a molecular weight of 347.39 g/mol. Its IUPAC name is [2-(3-aminopropoxy)-5-fluorophenyl]-[2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[2-(3-aminopropoxy)-5-fluorophenyl]-[2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]methanone
PubChem CID118785190
Molecular FormulaC17H22FN5O2
Molecular Weight347.39 g/mol
Exact Mass347.18
IUPAC Name[2-(3-aminopropoxy)-5-fluorophenyl]-[2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]methanone
SMILESCc1nc(C2CCCN2C(=O)c2cc(F)ccc2OCCCN)n[nH]1
InChIInChI=1S/C17H22FN5O2/c1-11-20-16(22-21-11)14-4-2-8-23(14)17(24)13-10-12(18)5-6-15(13)25-9-3-7-19/h5-6,10,14H,2-4,7-9,19H2,1H3,(H,20,21,22)
InChIKeyHCMWUIBBSZKHKB-UHFFFAOYSA-N
XLogP1.96
TPSA97.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.39
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[2-(3-aminopropoxy)-5-fluorophenyl]-[(2S)-2-pyridin-3-ylpiperidin-1-yl]methanone
CID 126449120
(2S)-1-[2-(3-aminopropoxy)-5-fluorobenzoyl]-N-methylpiperidine-2-carboxamide
CID 125163469
2-(2-chloro-4-fluorophenyl)-1-[2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]ethanone
CID 77091112
(2-chloro-5-methylsulfanylphenyl)-[(2R)-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]methanone
CID 138049476
[2-(2-aminoethoxy)-5-fluorophenyl]-[(2S)-2-(3-fluorophenyl)azepan-1-yl]methanone
CID 126444823
[2-(3-aminopropoxy)-5-fluorophenyl]-[2-(3-methoxyphenyl)azetidin-1-yl]methanone
CID 118767196
2-[(4-fluorophenyl)methyl-methylamino]-1-[2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]ethanone
CID 90652506
2-(2-chloro-4-fluorophenyl)-1-[2-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone
CID 128969706
3-(2-chlorophenoxy)-1-[(2R)-2-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]propan-1-one
CID 129492126
[2-(3-aminopropoxy)-5-fluorophenyl]-(4-cyclohexylpiperazin-1-yl)methanone
CID 118775958
2-[(2-ethyl-6-methyl-3-pyridinyl)oxy]-1-[(2S)-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]ethanone
CID 99972032
(2,8-dimethylquinolin-3-yl)-[2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]methanone
CID 119064930

Frequently Asked Questions

What is the IUPAC name of [2-(3-aminopropoxy)-5-fluorophenyl]-[2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]methanone?
The IUPAC name of [2-(3-aminopropoxy)-5-fluorophenyl]-[2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]methanone (CID 118785190) is [2-(3-aminopropoxy)-5-fluorophenyl]-[2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for [2-(3-aminopropoxy)-5-fluorophenyl]-[2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]methanone?
The canonical SMILES for [2-(3-aminopropoxy)-5-fluorophenyl]-[2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]methanone is Cc1nc(C2CCCN2C(=O)c2cc(F)ccc2OCCCN)n[nH]1.
What is the InChIKey of [2-(3-aminopropoxy)-5-fluorophenyl]-[2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]methanone?
The InChIKey is HCMWUIBBSZKHKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FN5O2/c1-11-20-16(22-21-11)14-4-2-8-23(14)17(24)13-10-12(18)5-6-15(13)25-9-3-7-19/h5-6,10,14H,2-4,7-9,19H2,1H3,(H,20,21,22).
What are the key properties of [2-(3-aminopropoxy)-5-fluorophenyl]-[2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]methanone?
[2-(3-aminopropoxy)-5-fluorophenyl]-[2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]methanone has a molecular weight of 347.39 g/mol, XLogP of 1.96, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-aminopropoxy)-5-fluorophenyl]-[2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 118785190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).