4-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-3-azabicyclo[4.1.0]heptane-3-carboxylic acid

C14H16F3N3O2 — CID 77309349

IUPAC4-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-3-azabicyclo[4.1.0]heptane-3-carboxylic acid
SMILESO=C(O)N1CC2CC2CC1CNc1ccc(C(F)(F)F)cn1
InChIInChI=1S/C14H16F3N3O2/c15-14(16,17)10-1-2-12(18-5-10)19-6-11-4-8-3-9(8)7-20(11)13(21)22/h1-2,5,8-9,11H,3-4,6-7H2,(H,18,19)(H,21,22)
InChIKeyNRNWZIIGIVNKFO-UHFFFAOYSA-N
MW315.30 g/mol
LogP2.90
Rot. Bonds3

About 4-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-3-azabicyclo[4.1.0]heptane-3-carboxylic acid

4-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-3-azabicyclo[4.1.0]heptane-3-carboxylic acid (PubChem CID 77309349) has the molecular formula C14H16F3N3O2 and a molecular weight of 315.30 g/mol. Its IUPAC name is 4-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-3-azabicyclo[4.1.0]heptane-3-carboxylic acid.

Molecular Properties

Compound Name4-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-3-azabicyclo[4.1.0]heptane-3-carboxylic acid
PubChem CID77309349
Molecular FormulaC14H16F3N3O2
Molecular Weight315.30 g/mol
Exact Mass315.12
IUPAC Name4-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-3-azabicyclo[4.1.0]heptane-3-carboxylic acid
SMILESO=C(O)N1CC2CC2CC1CNc1ccc(C(F)(F)F)cn1
InChIInChI=1S/C14H16F3N3O2/c15-14(16,17)10-1-2-12(18-5-10)19-6-11-4-8-3-9(8)7-20(11)13(21)22/h1-2,5,8-9,11H,3-4,6-7H2,(H,18,19)(H,21,22)
InChIKeyNRNWZIIGIVNKFO-UHFFFAOYSA-N
XLogP2.90
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.30
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-3-azabicyclo[4.1.0]heptane-3-carboxylic acid with MolForge

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Related Compounds

[6-methyl-3-(5-methylpyrimidin-2-yl)-2-pyridinyl]-[(1R,4S,6R)-4-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-3-azabicyclo[4.1.0]heptan-3-yl]methanone
CID 59363724
(5-methyl-6-pyrimidin-2-yl-2-pyridinyl)-[4-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-3-azabicyclo[4.1.0]heptan-3-yl]methanone
CID 75152437
[6-methyl-3-(5-methyl-1,3-oxazol-2-yl)-2-pyridinyl]-[(1R,4S,6R)-4-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-3-azabicyclo[4.1.0]heptan-3-yl]methanone
CID 46219305
tert-butyl (1S,4S,6S)-4-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]-3-azabicyclo[4.1.0]heptane-3-carboxylate
CID 59396005
tert-butyl 2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]pyrrolidine-1-carboxylate;ethane
CID 155735409
tert-butyl (2S)-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidine-1-carboxylate
CID 170977694
N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-5-(trifluoromethyl)pyridin-2-amine
CID 28819878
(6-methyl-3-pyrimidin-2-yl-2-pyridinyl)-[(2S,4R)-4-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone
CID 173004112
(2S)-2-hydroxy-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propanamide
CID 100650710
4-methyl-6-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]morpholin-3-one
CID 131898899
3-[[5-(trifluoromethyl)-2-pyridinyl]amino]cyclopentane-1-carboxylic acid
CID 66032182
4-[[5-(trifluoromethyl)-2-pyridinyl]amino]cyclopent-2-ene-1-carboxylic acid
CID 79216388

Frequently Asked Questions

What is the IUPAC name of 4-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-3-azabicyclo[4.1.0]heptane-3-carboxylic acid?
The IUPAC name of 4-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-3-azabicyclo[4.1.0]heptane-3-carboxylic acid (CID 77309349) is 4-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-3-azabicyclo[4.1.0]heptane-3-carboxylic acid.
What is the SMILES notation for 4-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-3-azabicyclo[4.1.0]heptane-3-carboxylic acid?
The canonical SMILES for 4-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-3-azabicyclo[4.1.0]heptane-3-carboxylic acid is O=C(O)N1CC2CC2CC1CNc1ccc(C(F)(F)F)cn1.
What is the InChIKey of 4-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-3-azabicyclo[4.1.0]heptane-3-carboxylic acid?
The InChIKey is NRNWZIIGIVNKFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3N3O2/c15-14(16,17)10-1-2-12(18-5-10)19-6-11-4-8-3-9(8)7-20(11)13(21)22/h1-2,5,8-9,11H,3-4,6-7H2,(H,18,19)(H,21,22).
What are the key properties of 4-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-3-azabicyclo[4.1.0]heptane-3-carboxylic acid?
4-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-3-azabicyclo[4.1.0]heptane-3-carboxylic acid has a molecular weight of 315.30 g/mol, XLogP of 2.90, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-3-azabicyclo[4.1.0]heptane-3-carboxylic acid is sourced from PubChem (CID 77309349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).