(1R,5S)-3-(8-cyanoquinolin-5-yl)-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane-1-carboxylic acid

C17H12F3N3O2 — CID 170436023

IUPAC(1R,5S)-3-(8-cyanoquinolin-5-yl)-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane-1-carboxylic acid
SMILESN#Cc1ccc(N2C[C@@]3(C(=O)O)C[C@@]3(C(F)(F)F)C2)c2cccnc12
InChIInChI=1S/C17H12F3N3O2/c18-17(19,20)16-7-15(16,14(24)25)8-23(9-16)12-4-3-10(6-21)13-11(12)2-1-5-22-13/h1-5H,7-9H2,(H,24,25)/t15-,16-/m1/s1
InChIKeyYQKAARORIWNUJI-HZPDHXFCSA-N
MW347.30 g/mol
LogP2.95
Rot. Bonds2

About (1R,5S)-3-(8-cyanoquinolin-5-yl)-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane-1-carboxylic acid

(1R,5S)-3-(8-cyanoquinolin-5-yl)-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane-1-carboxylic acid (PubChem CID 170436023) has the molecular formula C17H12F3N3O2 and a molecular weight of 347.30 g/mol. Its IUPAC name is (1R,5S)-3-(8-cyanoquinolin-5-yl)-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane-1-carboxylic acid.

Molecular Properties

Compound Name(1R,5S)-3-(8-cyanoquinolin-5-yl)-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane-1-carboxylic acid
PubChem CID170436023
Molecular FormulaC17H12F3N3O2
Molecular Weight347.30 g/mol
Exact Mass347.09
IUPAC Name(1R,5S)-3-(8-cyanoquinolin-5-yl)-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane-1-carboxylic acid
SMILESN#Cc1ccc(N2C[C@@]3(C(=O)O)C[C@@]3(C(F)(F)F)C2)c2cccnc12
InChIInChI=1S/C17H12F3N3O2/c18-17(19,20)16-7-15(16,14(24)25)8-23(9-16)12-4-3-10(6-21)13-11(12)2-1-5-22-13/h1-5H,7-9H2,(H,24,25)/t15-,16-/m1/s1
InChIKeyYQKAARORIWNUJI-HZPDHXFCSA-N
XLogP2.95
TPSA77.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.30
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1R,5S)-3-(8-cyanoquinolin-5-yl)-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane-1-carboxylic acid with MolForge

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Related Compounds

ethyl 3-(8-cyanoquinolin-5-yl)-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane-1-carboxylate
CID 165124400
(1R,5S)-3-(8-cyanoquinolin-5-yl)-N-[4-(dimethylamino)cyclohexyl]-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane-1-carboxamide
CID 165124319
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3-(8-cyanoquinolin-5-yl)-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane-1-carboxamide
CID 175312712
(1R,5S)-3-(8-cyanoquinolin-5-yl)-N-[[(2R)-6,6-dimethylmorpholin-2-yl]methyl]-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane-1-carboxamide
CID 175784184
5-[1-[[(1-methylpiperidin-4-yl)amino]methyl]-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexan-3-yl]quinoline-8-carbonitrile
CID 165124383
N-[3-(8-cyanoquinolin-5-yl)-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexan-1-yl]-2-(4-methylmorpholin-2-yl)acetamide
CID 165124309
(3R)-2-tert-butyl-3-[[[3-(8-cyanoquinolin-5-yl)-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexan-1-yl]-formylamino]methyl]morpholine-4-carboxylic acid
CID 175312755
5-[(1S,5R)-1-[5-(1-propan-2-ylpiperidin-4-yl)-1,3,4-oxadiazol-2-yl]-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexan-3-yl]quinoline-8-carbonitrile
CID 170436072
3-(8-cyanoquinoxalin-5-yl)-N-[(4-methylmorpholin-2-yl)methyl]-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane-1-carboxamide
CID 165124329
5-[(2S,6R)-2-(hydroxymethyl)-6-(trifluoromethyl)morpholin-4-yl]quinoline-8-carbonitrile
CID 146316832
(3S,4S)-1-(8-cyanoquinolin-5-yl)-N-(1-methylpiperidin-4-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide
CID 146440477
5-[3-(trifluoromethyl)piperidin-1-yl]quinoline-8-carbonitrile
CID 164852052

Frequently Asked Questions

What is the IUPAC name of (1R,5S)-3-(8-cyanoquinolin-5-yl)-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane-1-carboxylic acid?
The IUPAC name of (1R,5S)-3-(8-cyanoquinolin-5-yl)-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane-1-carboxylic acid (CID 170436023) is (1R,5S)-3-(8-cyanoquinolin-5-yl)-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane-1-carboxylic acid.
What is the SMILES notation for (1R,5S)-3-(8-cyanoquinolin-5-yl)-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane-1-carboxylic acid?
The canonical SMILES for (1R,5S)-3-(8-cyanoquinolin-5-yl)-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane-1-carboxylic acid is N#Cc1ccc(N2C[C@@]3(C(=O)O)C[C@@]3(C(F)(F)F)C2)c2cccnc12.
What is the InChIKey of (1R,5S)-3-(8-cyanoquinolin-5-yl)-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane-1-carboxylic acid?
The InChIKey is YQKAARORIWNUJI-HZPDHXFCSA-N. The full InChI is InChI=1S/C17H12F3N3O2/c18-17(19,20)16-7-15(16,14(24)25)8-23(9-16)12-4-3-10(6-21)13-11(12)2-1-5-22-13/h1-5H,7-9H2,(H,24,25)/t15-,16-/m1/s1.
What are the key properties of (1R,5S)-3-(8-cyanoquinolin-5-yl)-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane-1-carboxylic acid?
(1R,5S)-3-(8-cyanoquinolin-5-yl)-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane-1-carboxylic acid has a molecular weight of 347.30 g/mol, XLogP of 2.95, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-3-(8-cyanoquinolin-5-yl)-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane-1-carboxylic acid is sourced from PubChem (CID 170436023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).