(1S,4S,6S)-4-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]-3-azabicyclo[4.1.0]heptane-3-carboxylic acid

C13H15F3N4O2 — CID 67538717

IUPAC(1S,4S,6S)-4-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]-3-azabicyclo[4.1.0]heptane-3-carboxylic acid
SMILESO=C(O)N1C[C@H]2C[C@H]2C[C@H]1CNc1cnc(C(F)(F)F)cn1
InChIInChI=1S/C13H15F3N4O2/c14-13(15,16)10-4-19-11(5-17-10)18-3-9-2-7-1-8(7)6-20(9)12(21)22/h4-5,7-9H,1-3,6H2,(H,18,19)(H,21,22)/t7-,8+,9-/m0/s1
InChIKeyGYAJPWNHBBBBNU-YIZRAAEISA-N
MW316.28 g/mol
LogP2.30
Rot. Bonds3

About (1S,4S,6S)-4-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]-3-azabicyclo[4.1.0]heptane-3-carboxylic acid

(1S,4S,6S)-4-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]-3-azabicyclo[4.1.0]heptane-3-carboxylic acid (PubChem CID 67538717) has the molecular formula C13H15F3N4O2 and a molecular weight of 316.28 g/mol. Its IUPAC name is (1S,4S,6S)-4-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]-3-azabicyclo[4.1.0]heptane-3-carboxylic acid.

Molecular Properties

Compound Name(1S,4S,6S)-4-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]-3-azabicyclo[4.1.0]heptane-3-carboxylic acid
PubChem CID67538717
Molecular FormulaC13H15F3N4O2
Molecular Weight316.28 g/mol
Exact Mass316.11
IUPAC Name(1S,4S,6S)-4-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]-3-azabicyclo[4.1.0]heptane-3-carboxylic acid
SMILESO=C(O)N1C[C@H]2C[C@H]2C[C@H]1CNc1cnc(C(F)(F)F)cn1
InChIInChI=1S/C13H15F3N4O2/c14-13(15,16)10-4-19-11(5-17-10)18-3-9-2-7-1-8(7)6-20(9)12(21)22/h4-5,7-9H,1-3,6H2,(H,18,19)(H,21,22)/t7-,8+,9-/m0/s1
InChIKeyGYAJPWNHBBBBNU-YIZRAAEISA-N
XLogP2.30
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.28
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1,1-dimethylethyl (1S,4S,6S)-4-({[5-(trifluoromethyl)-2-pyrazinyl]amino}methyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate
CID 59396005
N-[(1S,4S,6S)-3-azabicyclo[4.1.0]hept-4-ylmethyl]-5-(trifluoromethyl)-2-pyrazinamine
CID 59396007
N-[[(4S,6S)-3-azabicyclo[4.1.0]heptan-4-yl]methyl]-5-(trifluoromethyl)pyrazin-2-amine
CID 66636898
tert-butyl (2S,4S)-4-methyl-2-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]piperidine-1-carboxylate
CID 66646555
1-[2-(1-Ethylpiperidin-4-yl)ethyl]-3-[5-(trifluoromethyl)pyrazin-2-yl]urea
CID 69915032
Tert-butyl 4-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]-3-azabicyclo[4.1.0]heptane-3-carboxylate
CID 72287421
N-(3-azabicyclo[4.1.0]heptan-4-ylmethyl)-5-(trifluoromethyl)pyrazin-2-amine
CID 72287423
[(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
6-[[5-(Trifluoromethyl)pyrazin-2-yl]amino]-2-azabicyclo[2.2.2]octane-2-carboxylic acid
CID 117631601
3-Methyl-6-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-2-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 118939884
5,5-Difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]piperidine-1-carboxylic acid
CID 130298573

Frequently Asked Questions

What is the IUPAC name of (1S,4S,6S)-4-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]-3-azabicyclo[4.1.0]heptane-3-carboxylic acid?
The IUPAC name of (1S,4S,6S)-4-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]-3-azabicyclo[4.1.0]heptane-3-carboxylic acid (CID 67538717) is (1S,4S,6S)-4-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]-3-azabicyclo[4.1.0]heptane-3-carboxylic acid.
What is the SMILES notation for (1S,4S,6S)-4-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]-3-azabicyclo[4.1.0]heptane-3-carboxylic acid?
The canonical SMILES for (1S,4S,6S)-4-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]-3-azabicyclo[4.1.0]heptane-3-carboxylic acid is O=C(O)N1C[C@H]2C[C@H]2C[C@H]1CNc1cnc(C(F)(F)F)cn1.
What is the InChIKey of (1S,4S,6S)-4-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]-3-azabicyclo[4.1.0]heptane-3-carboxylic acid?
The InChIKey is GYAJPWNHBBBBNU-YIZRAAEISA-N. The full InChI is InChI=1S/C13H15F3N4O2/c14-13(15,16)10-4-19-11(5-17-10)18-3-9-2-7-1-8(7)6-20(9)12(21)22/h4-5,7-9H,1-3,6H2,(H,18,19)(H,21,22)/t7-,8+,9-/m0/s1.
What are the key properties of (1S,4S,6S)-4-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]-3-azabicyclo[4.1.0]heptane-3-carboxylic acid?
(1S,4S,6S)-4-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]-3-azabicyclo[4.1.0]heptane-3-carboxylic acid has a molecular weight of 316.28 g/mol, XLogP of 2.30, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,6S)-4-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]-3-azabicyclo[4.1.0]heptane-3-carboxylic acid is sourced from PubChem (CID 67538717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).