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

C21H19F6N7O3 — CID 155272071

IUPAC1-(2-oxo-2-pyrrolidin-1-ylethyl)-3-(trifluoromethyl)-N-[(1S)-1-[3-[2-(trifluoromethyl)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]ethyl]pyrazole-5-carboxamide
SMILESC[C@H](NC(=O)c1cc(C(F)(F)F)nn1CC(=O)N1CCCC1)c1nc(-c2ccnc(C(F)(F)F)c2)no1
InChIInChI=1S/C21H19F6N7O3/c1-11(19-30-17(32-37-19)12-4-5-28-14(8-12)20(22,23)24)29-18(36)13-9-15(21(25,26)27)31-34(13)10-16(35)33-6-2-3-7-33/h4-5,8-9,11H,2-3,6-7,10H2,1H3,(H,29,36)/t11-/m0/s1
InChIKeyKAPFDJBQJPXJAI-NSHDSACASA-N
MW531.42 g/mol
LogP3.48
Rot. Bonds6

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

1-(2-oxo-2-pyrrolidin-1-ylethyl)-3-(trifluoromethyl)-N-[(1S)-1-[3-[2-(trifluoromethyl)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]ethyl]pyrazole-5-carboxamide (PubChem CID 155272071) has the molecular formula C21H19F6N7O3 and a molecular weight of 531.42 g/mol. Its IUPAC name is 1-(2-oxo-2-pyrrolidin-1-ylethyl)-3-(trifluoromethyl)-N-[(1S)-1-[3-[2-(trifluoromethyl)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]ethyl]pyrazole-5-carboxamide.

Molecular Properties

Compound Name1-(2-oxo-2-pyrrolidin-1-ylethyl)-3-(trifluoromethyl)-N-[(1S)-1-[3-[2-(trifluoromethyl)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]ethyl]pyrazole-5-carboxamide
PubChem CID155272071
Molecular FormulaC21H19F6N7O3
Molecular Weight531.42 g/mol
Exact Mass531.15
IUPAC Name1-(2-oxo-2-pyrrolidin-1-ylethyl)-3-(trifluoromethyl)-N-[(1S)-1-[3-[2-(trifluoromethyl)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]ethyl]pyrazole-5-carboxamide
SMILESC[C@H](NC(=O)c1cc(C(F)(F)F)nn1CC(=O)N1CCCC1)c1nc(-c2ccnc(C(F)(F)F)c2)no1
InChIInChI=1S/C21H19F6N7O3/c1-11(19-30-17(32-37-19)12-4-5-28-14(8-12)20(22,23)24)29-18(36)13-9-15(21(25,26)27)31-34(13)10-16(35)33-6-2-3-7-33/h4-5,8-9,11H,2-3,6-7,10H2,1H3,(H,29,36)/t11-/m0/s1
InChIKeyKAPFDJBQJPXJAI-NSHDSACASA-N
XLogP3.48
TPSA119.04 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.42
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-(2-oxo-2-pyrrolidin-1-ylethyl)-3-(trifluoromethyl)-N-[(1S)-1-[3-[2-(trifluoromethyl)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]ethyl]pyrazole-5-carboxamide?
The IUPAC name of 1-(2-oxo-2-pyrrolidin-1-ylethyl)-3-(trifluoromethyl)-N-[(1S)-1-[3-[2-(trifluoromethyl)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]ethyl]pyrazole-5-carboxamide (CID 155272071) is 1-(2-oxo-2-pyrrolidin-1-ylethyl)-3-(trifluoromethyl)-N-[(1S)-1-[3-[2-(trifluoromethyl)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]ethyl]pyrazole-5-carboxamide.
What is the SMILES notation for 1-(2-oxo-2-pyrrolidin-1-ylethyl)-3-(trifluoromethyl)-N-[(1S)-1-[3-[2-(trifluoromethyl)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]ethyl]pyrazole-5-carboxamide?
The canonical SMILES for 1-(2-oxo-2-pyrrolidin-1-ylethyl)-3-(trifluoromethyl)-N-[(1S)-1-[3-[2-(trifluoromethyl)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]ethyl]pyrazole-5-carboxamide is C[C@H](NC(=O)c1cc(C(F)(F)F)nn1CC(=O)N1CCCC1)c1nc(-c2ccnc(C(F)(F)F)c2)no1.
What is the InChIKey of 1-(2-oxo-2-pyrrolidin-1-ylethyl)-3-(trifluoromethyl)-N-[(1S)-1-[3-[2-(trifluoromethyl)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]ethyl]pyrazole-5-carboxamide?
The InChIKey is KAPFDJBQJPXJAI-NSHDSACASA-N. The full InChI is InChI=1S/C21H19F6N7O3/c1-11(19-30-17(32-37-19)12-4-5-28-14(8-12)20(22,23)24)29-18(36)13-9-15(21(25,26)27)31-34(13)10-16(35)33-6-2-3-7-33/h4-5,8-9,11H,2-3,6-7,10H2,1H3,(H,29,36)/t11-/m0/s1.
What are the key properties of 1-(2-oxo-2-pyrrolidin-1-ylethyl)-3-(trifluoromethyl)-N-[(1S)-1-[3-[2-(trifluoromethyl)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]ethyl]pyrazole-5-carboxamide?
1-(2-oxo-2-pyrrolidin-1-ylethyl)-3-(trifluoromethyl)-N-[(1S)-1-[3-[2-(trifluoromethyl)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]ethyl]pyrazole-5-carboxamide has a molecular weight of 531.42 g/mol, XLogP of 3.48, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-oxo-2-pyrrolidin-1-ylethyl)-3-(trifluoromethyl)-N-[(1S)-1-[3-[2-(trifluoromethyl)-4-pyridinyl]-1,2,4-oxadiazol-5-yl]ethyl]pyrazole-5-carboxamide is sourced from PubChem (CID 155272071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).