(1S,5R)-3-(8-cyanoquinolin-5-yl)-N-[[(2R)-morpholin-2-yl]methyl]-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane-1-carboxamide

C22H22F3N5O2 — CID 165124311

IUPAC(1S,5R)-3-(8-cyanoquinolin-5-yl)-N-[[(2R)-morpholin-2-yl]methyl]-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane-1-carboxamide
SMILESN#Cc1ccc(N2C[C@]3(C(=O)NC[C@H]4CNCCO4)C[C@]3(C(F)(F)F)C2)c2cccnc12
InChIInChI=1S/C22H22F3N5O2/c23-22(24,25)21-11-20(21,19(31)29-10-15-9-27-6-7-32-15)12-30(13-21)17-4-3-14(8-26)18-16(17)2-1-5-28-18/h1-5,15,27H,6-7,9-13H2,(H,29,31)/t15-,20+,21+/m1/s1
InChIKeyQNYSQLOJASDWIL-NQERJWCQSA-N
MW445.45 g/mol
LogP1.97
Rot. Bonds4

About (1S,5R)-3-(8-cyanoquinolin-5-yl)-N-[[(2R)-morpholin-2-yl]methyl]-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane-1-carboxamide

(1S,5R)-3-(8-cyanoquinolin-5-yl)-N-[[(2R)-morpholin-2-yl]methyl]-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane-1-carboxamide (PubChem CID 165124311) has the molecular formula C22H22F3N5O2 and a molecular weight of 445.45 g/mol. Its IUPAC name is (1S,5R)-3-(8-cyanoquinolin-5-yl)-N-[[(2R)-morpholin-2-yl]methyl]-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane-1-carboxamide.

Molecular Properties

Compound Name(1S,5R)-3-(8-cyanoquinolin-5-yl)-N-[[(2R)-morpholin-2-yl]methyl]-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane-1-carboxamide
PubChem CID165124311
Molecular FormulaC22H22F3N5O2
Molecular Weight445.45 g/mol
Exact Mass445.17
IUPAC Name(1S,5R)-3-(8-cyanoquinolin-5-yl)-N-[[(2R)-morpholin-2-yl]methyl]-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane-1-carboxamide
SMILESN#Cc1ccc(N2C[C@]3(C(=O)NC[C@H]4CNCCO4)C[C@]3(C(F)(F)F)C2)c2cccnc12
InChIInChI=1S/C22H22F3N5O2/c23-22(24,25)21-11-20(21,19(31)29-10-15-9-27-6-7-32-15)12-30(13-21)17-4-3-14(8-26)18-16(17)2-1-5-28-18/h1-5,15,27H,6-7,9-13H2,(H,29,31)/t15-,20+,21+/m1/s1
InChIKeyQNYSQLOJASDWIL-NQERJWCQSA-N
XLogP1.97
TPSA90.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.45
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-[4-[(4aR)-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl]-3-(3,5-difluorophenyl)quinolin-6-yl]-1H-pyrazin-2-one
CID 153295482
(2R,6R)-4-(8-cyanoquinolin-5-yl)-N-[(3S,4R)-4-fluoranylpyrrolidin-3-yl]-6-methyl-morpholine-2-carboxamide
CID 118006889
6-Fluoro-4-[4-(morpholine-4-carbonyl)piperidin-1-yl]quinoline-3-carbonitrile
CID 53002537
N-(3,4-difluorophenyl)-N-(2-methylbenzyl)[1,2,4]triazolo[4,3-a]pyridine-8-sulfonamide
CID 53002627
6-Ethyl-4-[4-(morpholine-4-carbonyl)piperidin-1-YL]quinoline-3-carbonitrile
CID 53002705
8-[8-(Trifluoromethyl)quinolin-4-yl]-2,8-diazaspiro[4.5]decan-3-one
CID 50969483
(2R,6R)-4-(8-cyanoquinolin-5-yl)-N-[(3R,4S)-4-fluoropyrrolidin-3-yl]-6-methylmorpholine-2-carboxamide
CID 91669195
(2R,6R)-N-(3-amino-4,4,4-trifluorobutyl)-4-(8-cyanoquinolin-5-yl)-6-methylmorpholine-2-carboxamide
CID 118005755
(2R,6R)-4-(8-cyanoquinolin-5-yl)-N-[(4-fluoropiperidin-4-yl)methyl]-6-methylmorpholine-2-carboxamide
CID 118006536
(2R,6R)-4-(8-cyanoquinolin-5-yl)-6-methyl-N-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]morpholine-2-carboxamide
CID 118006557
(2R,6R)-4-(8-cyanoquinolin-5-yl)-6-methyl-N-(3,3,3-trifluoro-2-hydroxypropyl)morpholine-2-carboxamide
CID 118006561
(2R,6R)-4-(8-cyanoquinolin-5-yl)-N-(4-fluoro-1-methylpiperidin-3-yl)-6-methylmorpholine-2-carboxamide
CID 118006573

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-3-(8-cyanoquinolin-5-yl)-N-[[(2R)-morpholin-2-yl]methyl]-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane-1-carboxamide?
The IUPAC name of (1S,5R)-3-(8-cyanoquinolin-5-yl)-N-[[(2R)-morpholin-2-yl]methyl]-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane-1-carboxamide (CID 165124311) is (1S,5R)-3-(8-cyanoquinolin-5-yl)-N-[[(2R)-morpholin-2-yl]methyl]-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane-1-carboxamide.
What is the SMILES notation for (1S,5R)-3-(8-cyanoquinolin-5-yl)-N-[[(2R)-morpholin-2-yl]methyl]-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane-1-carboxamide?
The canonical SMILES for (1S,5R)-3-(8-cyanoquinolin-5-yl)-N-[[(2R)-morpholin-2-yl]methyl]-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane-1-carboxamide is N#Cc1ccc(N2C[C@]3(C(=O)NC[C@H]4CNCCO4)C[C@]3(C(F)(F)F)C2)c2cccnc12.
What is the InChIKey of (1S,5R)-3-(8-cyanoquinolin-5-yl)-N-[[(2R)-morpholin-2-yl]methyl]-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane-1-carboxamide?
The InChIKey is QNYSQLOJASDWIL-NQERJWCQSA-N. The full InChI is InChI=1S/C22H22F3N5O2/c23-22(24,25)21-11-20(21,19(31)29-10-15-9-27-6-7-32-15)12-30(13-21)17-4-3-14(8-26)18-16(17)2-1-5-28-18/h1-5,15,27H,6-7,9-13H2,(H,29,31)/t15-,20+,21+/m1/s1.
What are the key properties of (1S,5R)-3-(8-cyanoquinolin-5-yl)-N-[[(2R)-morpholin-2-yl]methyl]-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane-1-carboxamide?
(1S,5R)-3-(8-cyanoquinolin-5-yl)-N-[[(2R)-morpholin-2-yl]methyl]-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane-1-carboxamide has a molecular weight of 445.45 g/mol, XLogP of 1.97, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-3-(8-cyanoquinolin-5-yl)-N-[[(2R)-morpholin-2-yl]methyl]-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane-1-carboxamide is sourced from PubChem (CID 165124311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).