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

C22H18F3N7O4 — CID 175604272

IUPAC5-[5-[1-[[3-(1-cyanocyclopropyl)-5-(trifluoromethoxy)benzoyl]amino]ethyl]-3-methyl-1,2,4-triazol-1-yl]pyrazine-2-carboxylic acid
SMILESCc1nc(C(C)NC(=O)c2cc(OC(F)(F)F)cc(C3(C#N)CC3)c2)n(-c2cnc(C(=O)O)cn2)n1
InChIInChI=1S/C22H18F3N7O4/c1-11(18-30-12(2)31-32(18)17-9-27-16(8-28-17)20(34)35)29-19(33)13-5-14(21(10-26)3-4-21)7-15(6-13)36-22(23,24)25/h5-9,11H,3-4H2,1-2H3,(H,29,33)(H,34,35)
InChIKeyYVSRWAVPMNWCJX-UHFFFAOYSA-N
MW501.43 g/mol
LogP3.01
Rot. Bonds7

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

5-[5-[1-[[3-(1-cyanocyclopropyl)-5-(trifluoromethoxy)benzoyl]amino]ethyl]-3-methyl-1,2,4-triazol-1-yl]pyrazine-2-carboxylic acid (PubChem CID 175604272) has the molecular formula C22H18F3N7O4 and a molecular weight of 501.43 g/mol. Its IUPAC name is 5-[5-[1-[[3-(1-cyanocyclopropyl)-5-(trifluoromethoxy)benzoyl]amino]ethyl]-3-methyl-1,2,4-triazol-1-yl]pyrazine-2-carboxylic acid.

Molecular Properties

Compound Name5-[5-[1-[[3-(1-cyanocyclopropyl)-5-(trifluoromethoxy)benzoyl]amino]ethyl]-3-methyl-1,2,4-triazol-1-yl]pyrazine-2-carboxylic acid
PubChem CID175604272
Molecular FormulaC22H18F3N7O4
Molecular Weight501.43 g/mol
Exact Mass501.14
IUPAC Name5-[5-[1-[[3-(1-cyanocyclopropyl)-5-(trifluoromethoxy)benzoyl]amino]ethyl]-3-methyl-1,2,4-triazol-1-yl]pyrazine-2-carboxylic acid
SMILESCc1nc(C(C)NC(=O)c2cc(OC(F)(F)F)cc(C3(C#N)CC3)c2)n(-c2cnc(C(=O)O)cn2)n1
InChIInChI=1S/C22H18F3N7O4/c1-11(18-30-12(2)31-32(18)17-9-27-16(8-28-17)20(34)35)29-19(33)13-5-14(21(10-26)3-4-21)7-15(6-13)36-22(23,24)25/h5-9,11H,3-4H2,1-2H3,(H,29,33)(H,34,35)
InChIKeyYVSRWAVPMNWCJX-UHFFFAOYSA-N
XLogP3.01
TPSA155.91 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.43
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

5-[5-[(1S)-1-[[3-(1-cyanocyclopropyl)-5-(trifluoromethoxy)benzoyl]amino]ethyl]-3-cyclopropyl-1,2,4-triazol-1-yl]-3-methylpyrazine-2-carboxylic acid
CID 175604253
5-[5-[1-[[3-cyclopropyl-5-(trifluoromethoxy)benzoyl]amino]ethyl]-1,2,4-triazol-1-yl]pyrazine-2-carboxylic acid
CID 175604256
methyl 5-[3-methyl-5-[(1S)-1-[[3-methylsulfonyl-5-(trifluoromethyl)benzoyl]amino]ethyl]-1,2,4-triazol-1-yl]pyrazine-2-carboxylate
CID 171571978
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)-5-morpholin-4-yl-1,2,4-triazol-3-yl]ethyl]-3-cyclopropyl-5-(trifluoromethoxy)benzamide
CID 167323608
3-chloro-N-[(1S)-1-[2-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]pyrimidin-4-yl]-5-methyl-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethoxy)benzamide
CID 167507595
N-[(1S)-1-[2-(5-cyano-2-pyridinyl)-5-methyl-1,2,4-triazol-3-yl]ethyl]-3-cyclopropyl-5-(difluoromethoxy)benzamide
CID 164930696
2-[5-[(1S)-1-[[3-(1-cyanocyclopropyl)-5-(trifluoromethoxy)benzoyl]amino]propyl]-3-cyclopropyl-1,2,4-triazol-1-yl]-N,N-dimethyl-1,3-thiazole-5-carboxamide
CID 156744776
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
6-[5-[(1S)-1-[(3-cyano-5-fluorobenzoyl)amino]ethyl]-3-methyl-1,2,4-triazol-1-yl]pyrimidine-4-carboxamide
CID 166838795
3-chloro-N-[(1S)-1-[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethoxy)benzamide;sulfane
CID 163864970
N-[(1S)-1-[2-(5-cyano-2-pyridinyl)-5-propan-2-yloxy-1,2,4-triazol-3-yl]ethyl]-3,5-bis(trifluoromethyl)benzamide
CID 164936024

Frequently Asked Questions

What is the IUPAC name of 5-[5-[1-[[3-(1-cyanocyclopropyl)-5-(trifluoromethoxy)benzoyl]amino]ethyl]-3-methyl-1,2,4-triazol-1-yl]pyrazine-2-carboxylic acid?
The IUPAC name of 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) is 5-[5-[1-[[3-(1-cyanocyclopropyl)-5-(trifluoromethoxy)benzoyl]amino]ethyl]-3-methyl-1,2,4-triazol-1-yl]pyrazine-2-carboxylic acid.
What is the SMILES notation for 5-[5-[1-[[3-(1-cyanocyclopropyl)-5-(trifluoromethoxy)benzoyl]amino]ethyl]-3-methyl-1,2,4-triazol-1-yl]pyrazine-2-carboxylic acid?
The canonical SMILES for 5-[5-[1-[[3-(1-cyanocyclopropyl)-5-(trifluoromethoxy)benzoyl]amino]ethyl]-3-methyl-1,2,4-triazol-1-yl]pyrazine-2-carboxylic acid is Cc1nc(C(C)NC(=O)c2cc(OC(F)(F)F)cc(C3(C#N)CC3)c2)n(-c2cnc(C(=O)O)cn2)n1.
What is the InChIKey of 5-[5-[1-[[3-(1-cyanocyclopropyl)-5-(trifluoromethoxy)benzoyl]amino]ethyl]-3-methyl-1,2,4-triazol-1-yl]pyrazine-2-carboxylic acid?
The InChIKey is YVSRWAVPMNWCJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3N7O4/c1-11(18-30-12(2)31-32(18)17-9-27-16(8-28-17)20(34)35)29-19(33)13-5-14(21(10-26)3-4-21)7-15(6-13)36-22(23,24)25/h5-9,11H,3-4H2,1-2H3,(H,29,33)(H,34,35).
What are the key properties of 5-[5-[1-[[3-(1-cyanocyclopropyl)-5-(trifluoromethoxy)benzoyl]amino]ethyl]-3-methyl-1,2,4-triazol-1-yl]pyrazine-2-carboxylic acid?
5-[5-[1-[[3-(1-cyanocyclopropyl)-5-(trifluoromethoxy)benzoyl]amino]ethyl]-3-methyl-1,2,4-triazol-1-yl]pyrazine-2-carboxylic acid has a molecular weight of 501.43 g/mol, XLogP of 3.01, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[1-[[3-(1-cyanocyclopropyl)-5-(trifluoromethoxy)benzoyl]amino]ethyl]-3-methyl-1,2,4-triazol-1-yl]pyrazine-2-carboxylic acid is sourced from PubChem (CID 175604272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).