[2-(aminomethyl)pyrrolidin-1-yl]-[2-fluoro-4-[3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]propoxy]phenyl]methanone

C25H36FN5O3 — CID 67388871

IUPAC[2-(aminomethyl)pyrrolidin-1-yl]-[2-fluoro-4-[3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]propoxy]phenyl]methanone
SMILESCC(C)c1noc(N2CCC(CCCOc3ccc(C(=O)N4CCCC4CN)c(F)c3)CC2)n1
InChIInChI=1S/C25H36FN5O3/c1-17(2)23-28-25(34-29-23)30-12-9-18(10-13-30)5-4-14-33-20-7-8-21(22(26)15-20)24(32)31-11-3-6-19(31)16-27/h7-8,15,17-19H,3-6,9-14,16,27H2,1-2H3
InChIKeyIBXJUDOWNAVSAO-UHFFFAOYSA-N
MW473.59 g/mol
LogP3.97
Rot. Bonds9

About [2-(aminomethyl)pyrrolidin-1-yl]-[2-fluoro-4-[3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]propoxy]phenyl]methanone

[2-(aminomethyl)pyrrolidin-1-yl]-[2-fluoro-4-[3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]propoxy]phenyl]methanone (PubChem CID 67388871) has the molecular formula C25H36FN5O3 and a molecular weight of 473.59 g/mol. Its IUPAC name is [2-(aminomethyl)pyrrolidin-1-yl]-[2-fluoro-4-[3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]propoxy]phenyl]methanone.

Molecular Properties

Compound Name[2-(aminomethyl)pyrrolidin-1-yl]-[2-fluoro-4-[3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]propoxy]phenyl]methanone
PubChem CID67388871
Molecular FormulaC25H36FN5O3
Molecular Weight473.59 g/mol
Exact Mass473.28
IUPAC Name[2-(aminomethyl)pyrrolidin-1-yl]-[2-fluoro-4-[3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]propoxy]phenyl]methanone
SMILESCC(C)c1noc(N2CCC(CCCOc3ccc(C(=O)N4CCCC4CN)c(F)c3)CC2)n1
InChIInChI=1S/C25H36FN5O3/c1-17(2)23-28-25(34-29-23)30-12-9-18(10-13-30)5-4-14-33-20-7-8-21(22(26)15-20)24(32)31-11-3-6-19(31)16-27/h7-8,15,17-19H,3-6,9-14,16,27H2,1-2H3
InChIKeyIBXJUDOWNAVSAO-UHFFFAOYSA-N
XLogP3.97
TPSA97.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.59
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [2-(aminomethyl)pyrrolidin-1-yl]-[2-fluoro-4-[3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]propoxy]phenyl]methanone with MolForge

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Related Compounds

[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-[2-methyl-4-[3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]propoxy]phenyl]methanone
CID 58415171
[(2E)-2-(aminomethylidene)pyrrolidin-1-yl]-[2-fluoro-4-[3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]propoxy]phenyl]methanone
CID 143923627
methyl 2-[2-fluoro-4-[3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]propoxy]phenyl]acetate
CID 143923614
(2S)-1-[(2S)-2-amino-2-[2-fluoro-4-[3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]propoxy]phenyl]acetyl]pyrrolidine-2-carbonitrile
CID 25222017
4-[3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]propoxy]benzoic acid
CID 59161816
2-methyl-N-oxo-4-[3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]propoxy]benzamide
CID 88854142
N-[(2S)-4-aminobutan-2-yl]-4-[3-[1-[3-(difluoromethyl)-1,2,4-oxadiazol-5-yl]piperidin-4-yl]propoxy]-2-methylbenzamide
CID 67319674
methyl 4-[3-[1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]propoxy]-2-fluorobenzoate
CID 67454824
ethanimidoyl 2,6-difluoro-4-[3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]propoxy]benzenecarboximidate
CID 145073268
3-[2,6-difluoro-4-[3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]propoxy]phenyl]-5-methyl-1,2,4-oxadiazole
CID 121304357
[(2R)-1-[(2S)-3-[2-fluoro-4-[3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]propoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidin-2-yl]-methylidyneazanium
CID 163597446
3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]propan-1-amine
CID 68571697

Frequently Asked Questions

What is the IUPAC name of [2-(aminomethyl)pyrrolidin-1-yl]-[2-fluoro-4-[3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]propoxy]phenyl]methanone?
The IUPAC name of [2-(aminomethyl)pyrrolidin-1-yl]-[2-fluoro-4-[3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]propoxy]phenyl]methanone (CID 67388871) is [2-(aminomethyl)pyrrolidin-1-yl]-[2-fluoro-4-[3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]propoxy]phenyl]methanone.
What is the SMILES notation for [2-(aminomethyl)pyrrolidin-1-yl]-[2-fluoro-4-[3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]propoxy]phenyl]methanone?
The canonical SMILES for [2-(aminomethyl)pyrrolidin-1-yl]-[2-fluoro-4-[3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]propoxy]phenyl]methanone is CC(C)c1noc(N2CCC(CCCOc3ccc(C(=O)N4CCCC4CN)c(F)c3)CC2)n1.
What is the InChIKey of [2-(aminomethyl)pyrrolidin-1-yl]-[2-fluoro-4-[3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]propoxy]phenyl]methanone?
The InChIKey is IBXJUDOWNAVSAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36FN5O3/c1-17(2)23-28-25(34-29-23)30-12-9-18(10-13-30)5-4-14-33-20-7-8-21(22(26)15-20)24(32)31-11-3-6-19(31)16-27/h7-8,15,17-19H,3-6,9-14,16,27H2,1-2H3.
What are the key properties of [2-(aminomethyl)pyrrolidin-1-yl]-[2-fluoro-4-[3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]propoxy]phenyl]methanone?
[2-(aminomethyl)pyrrolidin-1-yl]-[2-fluoro-4-[3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]propoxy]phenyl]methanone has a molecular weight of 473.59 g/mol, XLogP of 3.97, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(aminomethyl)pyrrolidin-1-yl]-[2-fluoro-4-[3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]propoxy]phenyl]methanone is sourced from PubChem (CID 67388871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).