N-[(1S)-1-[3-(2-ethoxy-4-pyridinyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide

C17H17F3N6O3 — CID 155272152

IUPACN-[(1S)-1-[3-(2-ethoxy-4-pyridinyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCCOc1cc(-c2noc([C@H](C)NC(=O)c3cc(C(F)(F)F)nn3C)n2)ccn1
InChIInChI=1S/C17H17F3N6O3/c1-4-28-13-7-10(5-6-21-13)14-23-16(29-25-14)9(2)22-15(27)11-8-12(17(18,19)20)24-26(11)3/h5-9H,4H2,1-3H3,(H,22,27)/t9-/m0/s1
InChIKeyGJLCUWOWDUWLSZ-VIFPVBQESA-N
MW410.36 g/mol
LogP2.77
Rot. Bonds6

About N-[(1S)-1-[3-(2-ethoxy-4-pyridinyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide

N-[(1S)-1-[3-(2-ethoxy-4-pyridinyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 155272152) has the molecular formula C17H17F3N6O3 and a molecular weight of 410.36 g/mol. Its IUPAC name is N-[(1S)-1-[3-(2-ethoxy-4-pyridinyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-[3-(2-ethoxy-4-pyridinyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
PubChem CID155272152
Molecular FormulaC17H17F3N6O3
Molecular Weight410.36 g/mol
Exact Mass410.13
IUPAC NameN-[(1S)-1-[3-(2-ethoxy-4-pyridinyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCCOc1cc(-c2noc([C@H](C)NC(=O)c3cc(C(F)(F)F)nn3C)n2)ccn1
InChIInChI=1S/C17H17F3N6O3/c1-4-28-13-7-10(5-6-21-13)14-23-16(29-25-14)9(2)22-15(27)11-8-12(17(18,19)20)24-26(11)3/h5-9H,4H2,1-3H3,(H,22,27)/t9-/m0/s1
InChIKeyGJLCUWOWDUWLSZ-VIFPVBQESA-N
XLogP2.77
TPSA107.96 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.36
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[3-(2-ethoxy-4-pyridinyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide?
The IUPAC name of N-[(1S)-1-[3-(2-ethoxy-4-pyridinyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 155272152) is N-[(1S)-1-[3-(2-ethoxy-4-pyridinyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide.
What is the SMILES notation for N-[(1S)-1-[3-(2-ethoxy-4-pyridinyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide?
The canonical SMILES for N-[(1S)-1-[3-(2-ethoxy-4-pyridinyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide is CCOc1cc(-c2noc([C@H](C)NC(=O)c3cc(C(F)(F)F)nn3C)n2)ccn1.
What is the InChIKey of N-[(1S)-1-[3-(2-ethoxy-4-pyridinyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide?
The InChIKey is GJLCUWOWDUWLSZ-VIFPVBQESA-N. The full InChI is InChI=1S/C17H17F3N6O3/c1-4-28-13-7-10(5-6-21-13)14-23-16(29-25-14)9(2)22-15(27)11-8-12(17(18,19)20)24-26(11)3/h5-9H,4H2,1-3H3,(H,22,27)/t9-/m0/s1.
What are the key properties of N-[(1S)-1-[3-(2-ethoxy-4-pyridinyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide?
N-[(1S)-1-[3-(2-ethoxy-4-pyridinyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 410.36 g/mol, XLogP of 2.77, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[3-(2-ethoxy-4-pyridinyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 155272152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).