1-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-(1H-imidazol-5-yl)-1,3,4-oxadiazol-3-yl]-2-methyl-3-(pyrazol-1-ylamino)propan-1-one

C21H24F2N8O2 — CID 69141619

IUPAC1-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-(1H-imidazol-5-yl)-1,3,4-oxadiazol-3-yl]-2-methyl-3-(pyrazol-1-ylamino)propan-1-one
SMILESCC(CNn1cccn1)C(=O)N1N=C(c2cc(F)ccc2F)OC1(CCCN)c1cnc[nH]1
InChIInChI=1S/C21H24F2N8O2/c1-14(11-28-30-9-3-8-27-30)20(32)31-21(6-2-7-24,18-12-25-13-26-18)33-19(29-31)16-10-15(22)4-5-17(16)23/h3-5,8-10,12-14,28H,2,6-7,11,24H2,1H3,(H,25,26)
InChIKeyTWQZQJXKIPJNDM-UHFFFAOYSA-N
MW458.47 g/mol
LogP1.88
Rot. Bonds9

About 1-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-(1H-imidazol-5-yl)-1,3,4-oxadiazol-3-yl]-2-methyl-3-(pyrazol-1-ylamino)propan-1-one

1-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-(1H-imidazol-5-yl)-1,3,4-oxadiazol-3-yl]-2-methyl-3-(pyrazol-1-ylamino)propan-1-one (PubChem CID 69141619) has the molecular formula C21H24F2N8O2 and a molecular weight of 458.47 g/mol. Its IUPAC name is 1-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-(1H-imidazol-5-yl)-1,3,4-oxadiazol-3-yl]-2-methyl-3-(pyrazol-1-ylamino)propan-1-one.

Molecular Properties

Compound Name1-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-(1H-imidazol-5-yl)-1,3,4-oxadiazol-3-yl]-2-methyl-3-(pyrazol-1-ylamino)propan-1-one
PubChem CID69141619
Molecular FormulaC21H24F2N8O2
Molecular Weight458.47 g/mol
Exact Mass458.20
IUPAC Name1-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-(1H-imidazol-5-yl)-1,3,4-oxadiazol-3-yl]-2-methyl-3-(pyrazol-1-ylamino)propan-1-one
SMILESCC(CNn1cccn1)C(=O)N1N=C(c2cc(F)ccc2F)OC1(CCCN)c1cnc[nH]1
InChIInChI=1S/C21H24F2N8O2/c1-14(11-28-30-9-3-8-27-30)20(32)31-21(6-2-7-24,18-12-25-13-26-18)33-19(29-31)16-10-15(22)4-5-17(16)23/h3-5,8-10,12-14,28H,2,6-7,11,24H2,1H3,(H,25,26)
InChIKeyTWQZQJXKIPJNDM-UHFFFAOYSA-N
XLogP1.88
TPSA126.45 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.47
LogP ≤ 51.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

1-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-(1-methylimidazol-2-yl)-1,3,4-oxadiazol-3-yl]-2-methylpropan-1-one
CID 67415357
[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-oxadiazol-3-yl]-(1-hydroxycyclopropyl)methanone
CID 11516914
(2S)-1-[(2S)-2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-(4-methylphenyl)-1,3,4-oxadiazol-3-yl]-2,3-dimethoxy-2-[(4-methylphenyl)methyl]butan-1-one
CID 140598535
[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-oxadiazol-3-yl]-(3-methylfuran-2-yl)methanone
CID 11661818
1-[5-(2,5-difluorophenyl)-2-[3-(4-methylpiperazin-1-yl)propyl]-2-phenyl-1,3,4-oxadiazol-3-yl]-2-methylpropan-1-one
CID 67215022
1-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-(5-methylthiophen-2-yl)-1,3,4-oxadiazol-3-yl]-2,3-dimethyl-2-[(5-methylthiophen-2-yl)methyl]butan-1-one
CID 140598549
(2S)-1-[2-(3-aminopropyl)-5-(2-chlorophenyl)-2-phenyl-1,3,4-oxadiazol-3-yl]-2-methoxypropan-1-one
CID 67417157
2-(3-aminopropyl)-5-(2,5-difluorophenyl)-N-methyl-2-phenyl-1,3,4-thiadiazole-3-carboxamide
CID 67418242
1-[3'-(2-aminoethyl)-5-(2,5-difluorophenyl)-6',7'-difluorospiro[1,3,4-oxadiazole-2,4'-2,3-dihydro-1H-quinoline]-3-yl]ethanone
CID 58341229
(2R)-1-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-2-methoxybutan-1-one
CID 11690595
5-(3-aminopropyl)-3-(2,5-difluorophenyl)-N,N-dimethyl-5-phenyl-4H-pyrazole-1-carboxamide
CID 24901510
(2S)-1-[2-(3-aminopropyl)-5-(5-chlorothiophen-2-yl)-2-phenyl-1,3,4-oxadiazol-3-yl]-2-methoxypropan-1-one
CID 67416842

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-(1H-imidazol-5-yl)-1,3,4-oxadiazol-3-yl]-2-methyl-3-(pyrazol-1-ylamino)propan-1-one?
The IUPAC name of 1-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-(1H-imidazol-5-yl)-1,3,4-oxadiazol-3-yl]-2-methyl-3-(pyrazol-1-ylamino)propan-1-one (CID 69141619) is 1-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-(1H-imidazol-5-yl)-1,3,4-oxadiazol-3-yl]-2-methyl-3-(pyrazol-1-ylamino)propan-1-one.
What is the SMILES notation for 1-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-(1H-imidazol-5-yl)-1,3,4-oxadiazol-3-yl]-2-methyl-3-(pyrazol-1-ylamino)propan-1-one?
The canonical SMILES for 1-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-(1H-imidazol-5-yl)-1,3,4-oxadiazol-3-yl]-2-methyl-3-(pyrazol-1-ylamino)propan-1-one is CC(CNn1cccn1)C(=O)N1N=C(c2cc(F)ccc2F)OC1(CCCN)c1cnc[nH]1.
What is the InChIKey of 1-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-(1H-imidazol-5-yl)-1,3,4-oxadiazol-3-yl]-2-methyl-3-(pyrazol-1-ylamino)propan-1-one?
The InChIKey is TWQZQJXKIPJNDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F2N8O2/c1-14(11-28-30-9-3-8-27-30)20(32)31-21(6-2-7-24,18-12-25-13-26-18)33-19(29-31)16-10-15(22)4-5-17(16)23/h3-5,8-10,12-14,28H,2,6-7,11,24H2,1H3,(H,25,26).
What are the key properties of 1-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-(1H-imidazol-5-yl)-1,3,4-oxadiazol-3-yl]-2-methyl-3-(pyrazol-1-ylamino)propan-1-one?
1-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-(1H-imidazol-5-yl)-1,3,4-oxadiazol-3-yl]-2-methyl-3-(pyrazol-1-ylamino)propan-1-one has a molecular weight of 458.47 g/mol, XLogP of 1.88, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-(1H-imidazol-5-yl)-1,3,4-oxadiazol-3-yl]-2-methyl-3-(pyrazol-1-ylamino)propan-1-one is sourced from PubChem (CID 69141619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).