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

C18H17F3N6O2 — CID 155272188

IUPACN-[(1S)-1-[3-(2-cyclopropyl-4-pyridinyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESC[C@H](NC(=O)c1cc(C(F)(F)F)nn1C)c1nc(-c2ccnc(C3CC3)c2)no1
InChIInChI=1S/C18H17F3N6O2/c1-9(23-16(28)13-8-14(18(19,20)21)25-27(13)2)17-24-15(26-29-17)11-5-6-22-12(7-11)10-3-4-10/h5-10H,3-4H2,1-2H3,(H,23,28)/t9-/m0/s1
InChIKeyNYONYGNTNUHVRS-VIFPVBQESA-N
MW406.37 g/mol
LogP3.25
Rot. Bonds5

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

N-[(1S)-1-[3-(2-cyclopropyl-4-pyridinyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 155272188) has the molecular formula C18H17F3N6O2 and a molecular weight of 406.37 g/mol. Its IUPAC name is N-[(1S)-1-[3-(2-cyclopropyl-4-pyridinyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-[3-(2-cyclopropyl-4-pyridinyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
PubChem CID155272188
Molecular FormulaC18H17F3N6O2
Molecular Weight406.37 g/mol
Exact Mass406.14
IUPAC NameN-[(1S)-1-[3-(2-cyclopropyl-4-pyridinyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESC[C@H](NC(=O)c1cc(C(F)(F)F)nn1C)c1nc(-c2ccnc(C3CC3)c2)no1
InChIInChI=1S/C18H17F3N6O2/c1-9(23-16(28)13-8-14(18(19,20)21)25-27(13)2)17-24-15(26-29-17)11-5-6-22-12(7-11)10-3-4-10/h5-10H,3-4H2,1-2H3,(H,23,28)/t9-/m0/s1
InChIKeyNYONYGNTNUHVRS-VIFPVBQESA-N
XLogP3.25
TPSA98.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.37
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[3-(2-cyclopropyl-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-cyclopropyl-4-pyridinyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 155272188) is N-[(1S)-1-[3-(2-cyclopropyl-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-cyclopropyl-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-cyclopropyl-4-pyridinyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide is C[C@H](NC(=O)c1cc(C(F)(F)F)nn1C)c1nc(-c2ccnc(C3CC3)c2)no1.
What is the InChIKey of N-[(1S)-1-[3-(2-cyclopropyl-4-pyridinyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide?
The InChIKey is NYONYGNTNUHVRS-VIFPVBQESA-N. The full InChI is InChI=1S/C18H17F3N6O2/c1-9(23-16(28)13-8-14(18(19,20)21)25-27(13)2)17-24-15(26-29-17)11-5-6-22-12(7-11)10-3-4-10/h5-10H,3-4H2,1-2H3,(H,23,28)/t9-/m0/s1.
What are the key properties of N-[(1S)-1-[3-(2-cyclopropyl-4-pyridinyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide?
N-[(1S)-1-[3-(2-cyclopropyl-4-pyridinyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 406.37 g/mol, XLogP of 3.25, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[3-(2-cyclopropyl-4-pyridinyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 155272188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).