N-[(1S)-3-amino-1-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-3-oxopropyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide

C17H14F4N6O3 — CID 164846707

IUPACN-[(1S)-3-amino-1-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-3-oxopropyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCn1nc(C(F)(F)F)cc1C(=O)N[C@@H](CC(N)=O)c1nc(-c2cccc(F)c2)no1
InChIInChI=1S/C17H14F4N6O3/c1-27-11(7-12(25-27)17(19,20)21)15(29)23-10(6-13(22)28)16-24-14(26-30-16)8-3-2-4-9(18)5-8/h2-5,7,10H,6H2,1H3,(H2,22,28)(H,23,29)/t10-/m0/s1
InChIKeyINGPZOIOXZOEIS-JTQLQIEISA-N
MW426.33 g/mol
LogP1.97
Rot. Bonds6

About N-[(1S)-3-amino-1-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-3-oxopropyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide

N-[(1S)-3-amino-1-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-3-oxopropyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 164846707) has the molecular formula C17H14F4N6O3 and a molecular weight of 426.33 g/mol. Its IUPAC name is N-[(1S)-3-amino-1-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-3-oxopropyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[(1S)-3-amino-1-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-3-oxopropyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
PubChem CID164846707
Molecular FormulaC17H14F4N6O3
Molecular Weight426.33 g/mol
Exact Mass426.11
IUPAC NameN-[(1S)-3-amino-1-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-3-oxopropyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCn1nc(C(F)(F)F)cc1C(=O)N[C@@H](CC(N)=O)c1nc(-c2cccc(F)c2)no1
InChIInChI=1S/C17H14F4N6O3/c1-27-11(7-12(25-27)17(19,20)21)15(29)23-10(6-13(22)28)16-24-14(26-30-16)8-3-2-4-9(18)5-8/h2-5,7,10H,6H2,1H3,(H2,22,28)(H,23,29)/t10-/m0/s1
InChIKeyINGPZOIOXZOEIS-JTQLQIEISA-N
XLogP1.97
TPSA128.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.33
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-3-amino-1-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-3-oxopropyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide?
The IUPAC name of N-[(1S)-3-amino-1-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-3-oxopropyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 164846707) is N-[(1S)-3-amino-1-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-3-oxopropyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide.
What is the SMILES notation for N-[(1S)-3-amino-1-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-3-oxopropyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide?
The canonical SMILES for N-[(1S)-3-amino-1-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-3-oxopropyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide is Cn1nc(C(F)(F)F)cc1C(=O)N[C@@H](CC(N)=O)c1nc(-c2cccc(F)c2)no1.
What is the InChIKey of N-[(1S)-3-amino-1-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-3-oxopropyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide?
The InChIKey is INGPZOIOXZOEIS-JTQLQIEISA-N. The full InChI is InChI=1S/C17H14F4N6O3/c1-27-11(7-12(25-27)17(19,20)21)15(29)23-10(6-13(22)28)16-24-14(26-30-16)8-3-2-4-9(18)5-8/h2-5,7,10H,6H2,1H3,(H2,22,28)(H,23,29)/t10-/m0/s1.
What are the key properties of N-[(1S)-3-amino-1-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-3-oxopropyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide?
N-[(1S)-3-amino-1-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-3-oxopropyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 426.33 g/mol, XLogP of 1.97, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-3-amino-1-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-3-oxopropyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 164846707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).