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

C17H18F3N7O2 — CID 155271892

IUPACN-[(1S)-1-[3-[2-(dimethylamino)-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(N(C)C)c2)no1
InChIInChI=1S/C17H18F3N7O2/c1-9(22-15(28)11-8-12(17(18,19)20)24-27(11)4)16-23-14(25-29-16)10-5-6-21-13(7-10)26(2)3/h5-9H,1-4H3,(H,22,28)/t9-/m0/s1
InChIKeyIBRNFRTWGIPRGR-VIFPVBQESA-N
MW409.37 g/mol
LogP2.44
Rot. Bonds5

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

N-[(1S)-1-[3-[2-(dimethylamino)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 155271892) has the molecular formula C17H18F3N7O2 and a molecular weight of 409.37 g/mol. Its IUPAC name is N-[(1S)-1-[3-[2-(dimethylamino)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-[3-[2-(dimethylamino)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
PubChem CID155271892
Molecular FormulaC17H18F3N7O2
Molecular Weight409.37 g/mol
Exact Mass409.15
IUPAC NameN-[(1S)-1-[3-[2-(dimethylamino)-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(N(C)C)c2)no1
InChIInChI=1S/C17H18F3N7O2/c1-9(22-15(28)11-8-12(17(18,19)20)24-27(11)4)16-23-14(25-29-16)10-5-6-21-13(7-10)26(2)3/h5-9H,1-4H3,(H,22,28)/t9-/m0/s1
InChIKeyIBRNFRTWGIPRGR-VIFPVBQESA-N
XLogP2.44
TPSA101.97 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.37
LogP ≤ 52.44
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-(dimethylamino)-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-(dimethylamino)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 155271892) is N-[(1S)-1-[3-[2-(dimethylamino)-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-(dimethylamino)-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-(dimethylamino)-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(N(C)C)c2)no1.
What is the InChIKey of N-[(1S)-1-[3-[2-(dimethylamino)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide?
The InChIKey is IBRNFRTWGIPRGR-VIFPVBQESA-N. The full InChI is InChI=1S/C17H18F3N7O2/c1-9(22-15(28)11-8-12(17(18,19)20)24-27(11)4)16-23-14(25-29-16)10-5-6-21-13(7-10)26(2)3/h5-9H,1-4H3,(H,22,28)/t9-/m0/s1.
What are the key properties of N-[(1S)-1-[3-[2-(dimethylamino)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide?
N-[(1S)-1-[3-[2-(dimethylamino)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 409.37 g/mol, XLogP of 2.44, 5 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-(dimethylamino)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 155271892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).