3,3-difluoro-2-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]pyrrolidine-1-carboxylic acid

C11H11F5N4O2 — CID 118865451

IUPAC3,3-difluoro-2-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]pyrrolidine-1-carboxylic acid
SMILESO=C(O)N1CCC(F)(F)C1CNc1cnc(C(F)(F)F)cn1
InChIInChI=1S/C11H11F5N4O2/c12-10(13)1-2-20(9(21)22)7(10)4-19-8-5-17-6(3-18-8)11(14,15)16/h3,5,7H,1-2,4H2,(H,18,19)(H,21,22)
InChIKeyBFRKGBGXYHXYFQ-UHFFFAOYSA-N
MW326.23 g/mol
LogP2.29
Rot. Bonds3

About 3,3-difluoro-2-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]pyrrolidine-1-carboxylic acid

3,3-difluoro-2-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]pyrrolidine-1-carboxylic acid (PubChem CID 118865451) has the molecular formula C11H11F5N4O2 and a molecular weight of 326.23 g/mol. Its IUPAC name is 3,3-difluoro-2-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name3,3-difluoro-2-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]pyrrolidine-1-carboxylic acid
PubChem CID118865451
Molecular FormulaC11H11F5N4O2
Molecular Weight326.23 g/mol
Exact Mass326.08
IUPAC Name3,3-difluoro-2-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]pyrrolidine-1-carboxylic acid
SMILESO=C(O)N1CCC(F)(F)C1CNc1cnc(C(F)(F)F)cn1
InChIInChI=1S/C11H11F5N4O2/c12-10(13)1-2-20(9(21)22)7(10)4-19-8-5-17-6(3-18-8)11(14,15)16/h3,5,7H,1-2,4H2,(H,18,19)(H,21,22)
InChIKeyBFRKGBGXYHXYFQ-UHFFFAOYSA-N
XLogP2.29
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.23
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-pentan-3-yl-5-(trifluoromethyl)-1H-imidazo[4,5-b]pyrazin-2-one
CID 24815250
3-pentyl-5-(trifluoromethyl)-1H-imidazo[4,5-b]pyrazin-2-one
CID 66879779
4-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidine-1-carboxylic acid
CID 67112312
(1S,4S)-5-[6-(trifluoromethyl)pyrazin-2-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid
CID 68386796
[(1R,2R)-2-[[1-[5-(trifluoromethyl)pyrazin-2-yl]piperidin-3-yl]amino]cyclohexyl]carbamic acid
CID 89686803
[2-[[1-[5-(Trifluoromethyl)pyrazin-2-yl]piperidin-3-yl]amino]cyclohexyl]carbamic acid
CID 89686804
Tert-butyl 4,4-difluoro-2-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]piperidine-1-carboxylate
CID 89793460
(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]piperidine-1-carbaldehyde
CID 90405043
(1S,2R,4R)-2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-7-azabicyclo[2.2.1]heptane-7-carbaldehyde
CID 90412359
2-[[5-(Trifluoromethyl)pyrazin-2-yl]amino]-7-azabicyclo[2.2.1]heptane-7-carboxylic acid
CID 117604718
[(1S,2S)-2-[[3-methyl-5-(trifluoromethyl)pyrazin-2-yl]amino]cyclopentyl]carbamic acid
CID 118308091
4,4-Difluoro-1-N-[5-(trifluoromethyl)pyrazin-2-yl]cyclopentane-1,2-diamine
CID 118308145

Frequently Asked Questions

What is the IUPAC name of 3,3-difluoro-2-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]pyrrolidine-1-carboxylic acid?
The IUPAC name of 3,3-difluoro-2-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]pyrrolidine-1-carboxylic acid (CID 118865451) is 3,3-difluoro-2-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for 3,3-difluoro-2-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]pyrrolidine-1-carboxylic acid?
The canonical SMILES for 3,3-difluoro-2-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]pyrrolidine-1-carboxylic acid is O=C(O)N1CCC(F)(F)C1CNc1cnc(C(F)(F)F)cn1.
What is the InChIKey of 3,3-difluoro-2-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]pyrrolidine-1-carboxylic acid?
The InChIKey is BFRKGBGXYHXYFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F5N4O2/c12-10(13)1-2-20(9(21)22)7(10)4-19-8-5-17-6(3-18-8)11(14,15)16/h3,5,7H,1-2,4H2,(H,18,19)(H,21,22).
What are the key properties of 3,3-difluoro-2-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]pyrrolidine-1-carboxylic acid?
3,3-difluoro-2-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]pyrrolidine-1-carboxylic acid has a molecular weight of 326.23 g/mol, XLogP of 2.29, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoro-2-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 118865451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).