5-[5-[1-[[3-cyclopropyl-5-(trifluoromethoxy)benzoyl]amino]ethyl]-1,2,4-triazol-1-yl]pyrazine-2-carboxylic acid

C20H17F3N6O4 — CID 175604256

IUPAC5-[5-[1-[[3-cyclopropyl-5-(trifluoromethoxy)benzoyl]amino]ethyl]-1,2,4-triazol-1-yl]pyrazine-2-carboxylic acid
SMILESCC(NC(=O)c1cc(OC(F)(F)F)cc(C2CC2)c1)c1ncnn1-c1cnc(C(=O)O)cn1
InChIInChI=1S/C20H17F3N6O4/c1-10(17-26-9-27-29(17)16-8-24-15(7-25-16)19(31)32)28-18(30)13-4-12(11-2-3-11)5-14(6-13)33-20(21,22)23/h4-11H,2-3H2,1H3,(H,28,30)(H,31,32)
InChIKeyNSZAVLSWEMSBJF-UHFFFAOYSA-N
MW462.39 g/mol
LogP3.02
Rot. Bonds7

About 5-[5-[1-[[3-cyclopropyl-5-(trifluoromethoxy)benzoyl]amino]ethyl]-1,2,4-triazol-1-yl]pyrazine-2-carboxylic acid

5-[5-[1-[[3-cyclopropyl-5-(trifluoromethoxy)benzoyl]amino]ethyl]-1,2,4-triazol-1-yl]pyrazine-2-carboxylic acid (PubChem CID 175604256) has the molecular formula C20H17F3N6O4 and a molecular weight of 462.39 g/mol. Its IUPAC name is 5-[5-[1-[[3-cyclopropyl-5-(trifluoromethoxy)benzoyl]amino]ethyl]-1,2,4-triazol-1-yl]pyrazine-2-carboxylic acid.

Molecular Properties

Compound Name5-[5-[1-[[3-cyclopropyl-5-(trifluoromethoxy)benzoyl]amino]ethyl]-1,2,4-triazol-1-yl]pyrazine-2-carboxylic acid
PubChem CID175604256
Molecular FormulaC20H17F3N6O4
Molecular Weight462.39 g/mol
Exact Mass462.13
IUPAC Name5-[5-[1-[[3-cyclopropyl-5-(trifluoromethoxy)benzoyl]amino]ethyl]-1,2,4-triazol-1-yl]pyrazine-2-carboxylic acid
SMILESCC(NC(=O)c1cc(OC(F)(F)F)cc(C2CC2)c1)c1ncnn1-c1cnc(C(=O)O)cn1
InChIInChI=1S/C20H17F3N6O4/c1-10(17-26-9-27-29(17)16-8-24-15(7-25-16)19(31)32)28-18(30)13-4-12(11-2-3-11)5-14(6-13)33-20(21,22)23/h4-11H,2-3H2,1H3,(H,28,30)(H,31,32)
InChIKeyNSZAVLSWEMSBJF-UHFFFAOYSA-N
XLogP3.02
TPSA132.12 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.39
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-[(1S)-1-[2-(5-chloro-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-3-cyclopropyl-5-(trifluoromethoxy)benzamide
CID 164930600
N-cyclopropyl-2-[5-[(1S)-1-[[3-cyclopropyl-5-(trifluoromethoxy)benzoyl]amino]ethyl]-1,2,4-triazol-1-yl]-N-methyl-1,3-thiazole-5-carboxamide
CID 156744692
N-[(1S)-1-[2-(5-cyano-2-pyridinyl)-5-propan-2-yl-1,2,4-triazol-3-yl]ethyl]-3-cyclopropyl-5-(trifluoromethoxy)benzamide
CID 164930629
N-[(1S)-1-[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-3-cyclopropyl-5-(difluoromethoxy)benzamide
CID 164930573
5-[5-[1-[[3-(1-cyanocyclopropyl)-5-(trifluoromethoxy)benzoyl]amino]ethyl]-3-methyl-1,2,4-triazol-1-yl]pyrazine-2-carboxylic acid
CID 175604272
N-[(1S)-1-[2-(5-cyano-2-pyridinyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]ethyl]-3-cyclopropyl-5-(trifluoromethoxy)benzamide
CID 167323608
3-chloro-N-[(1S)-1-[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethoxy)benzamide;sulfane
CID 163864970
3-cyclopropyl-5-fluoro-N-[(1R)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]benzamide;sulfane
CID 162169965
3-piperidin-4-yl-N-propan-2-yl-5-(trifluoromethoxy)benzamide;hydrochloride
CID 166176261
3-cyclopropyl-N-[(1S)-1-[5-(dimethylamino)-2-[5-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-2-pyridinyl]-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethoxy)benzamide
CID 167323604
3-bromo-N-[(1S)-1-[2-(4-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethoxy)benzamide
CID 164935967
N-cyclopropyl-2-[5-[(1S)-1-[[3-cyclopropyl-5-(trifluoromethoxy)benzoyl]amino]ethyl]-3-methyl-1,2,4-triazol-1-yl]-N-methyl-1,3-thiazole-5-carboxamide
CID 167376966

Frequently Asked Questions

What is the IUPAC name of 5-[5-[1-[[3-cyclopropyl-5-(trifluoromethoxy)benzoyl]amino]ethyl]-1,2,4-triazol-1-yl]pyrazine-2-carboxylic acid?
The IUPAC name of 5-[5-[1-[[3-cyclopropyl-5-(trifluoromethoxy)benzoyl]amino]ethyl]-1,2,4-triazol-1-yl]pyrazine-2-carboxylic acid (CID 175604256) is 5-[5-[1-[[3-cyclopropyl-5-(trifluoromethoxy)benzoyl]amino]ethyl]-1,2,4-triazol-1-yl]pyrazine-2-carboxylic acid.
What is the SMILES notation for 5-[5-[1-[[3-cyclopropyl-5-(trifluoromethoxy)benzoyl]amino]ethyl]-1,2,4-triazol-1-yl]pyrazine-2-carboxylic acid?
The canonical SMILES for 5-[5-[1-[[3-cyclopropyl-5-(trifluoromethoxy)benzoyl]amino]ethyl]-1,2,4-triazol-1-yl]pyrazine-2-carboxylic acid is CC(NC(=O)c1cc(OC(F)(F)F)cc(C2CC2)c1)c1ncnn1-c1cnc(C(=O)O)cn1.
What is the InChIKey of 5-[5-[1-[[3-cyclopropyl-5-(trifluoromethoxy)benzoyl]amino]ethyl]-1,2,4-triazol-1-yl]pyrazine-2-carboxylic acid?
The InChIKey is NSZAVLSWEMSBJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N6O4/c1-10(17-26-9-27-29(17)16-8-24-15(7-25-16)19(31)32)28-18(30)13-4-12(11-2-3-11)5-14(6-13)33-20(21,22)23/h4-11H,2-3H2,1H3,(H,28,30)(H,31,32).
What are the key properties of 5-[5-[1-[[3-cyclopropyl-5-(trifluoromethoxy)benzoyl]amino]ethyl]-1,2,4-triazol-1-yl]pyrazine-2-carboxylic acid?
5-[5-[1-[[3-cyclopropyl-5-(trifluoromethoxy)benzoyl]amino]ethyl]-1,2,4-triazol-1-yl]pyrazine-2-carboxylic acid has a molecular weight of 462.39 g/mol, XLogP of 3.02, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[1-[[3-cyclopropyl-5-(trifluoromethoxy)benzoyl]amino]ethyl]-1,2,4-triazol-1-yl]pyrazine-2-carboxylic acid is sourced from PubChem (CID 175604256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).