[8-[(3R)-morpholin-3-yl]-6-[7-(trifluoromethyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-(2-oxa-5-azabicyclo[2.2.2]octan-5-yl)methanone

C27H29F3N6O3 — CID 170021835

IUPAC[8-[(3R)-morpholin-3-yl]-6-[7-(trifluoromethyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-(2-oxa-5-azabicyclo[2.2.2]octan-5-yl)methanone
SMILESO=C(N1CCc2cc(-c3cnc4[nH]cc(C(F)(F)F)c4n3)cc([C@@H]3COCCN3)c2C1)N1CC2CCC1CO2
InChIInChI=1S/C27H29F3N6O3/c28-27(29,30)21-9-32-25-24(21)34-22(10-33-25)16-7-15-3-5-35(26(37)36-11-18-2-1-17(36)13-39-18)12-20(15)19(8-16)23-14-38-6-4-31-23/h7-10,17-18,23,31H,1-6,11-14H2,(H,32,33)/t17?,18?,23-/m0/s1
InChIKeyFHWWKSVYXQJBNL-KXXGJQBSSA-N
MW542.56 g/mol
LogP3.65
Rot. Bonds2

About [8-[(3R)-morpholin-3-yl]-6-[7-(trifluoromethyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-(2-oxa-5-azabicyclo[2.2.2]octan-5-yl)methanone

[8-[(3R)-morpholin-3-yl]-6-[7-(trifluoromethyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-(2-oxa-5-azabicyclo[2.2.2]octan-5-yl)methanone (PubChem CID 170021835) has the molecular formula C27H29F3N6O3 and a molecular weight of 542.56 g/mol. Its IUPAC name is [8-[(3R)-morpholin-3-yl]-6-[7-(trifluoromethyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-(2-oxa-5-azabicyclo[2.2.2]octan-5-yl)methanone.

Molecular Properties

Compound Name[8-[(3R)-morpholin-3-yl]-6-[7-(trifluoromethyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-(2-oxa-5-azabicyclo[2.2.2]octan-5-yl)methanone
PubChem CID170021835
Molecular FormulaC27H29F3N6O3
Molecular Weight542.56 g/mol
Exact Mass542.23
IUPAC Name[8-[(3R)-morpholin-3-yl]-6-[7-(trifluoromethyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-(2-oxa-5-azabicyclo[2.2.2]octan-5-yl)methanone
SMILESO=C(N1CCc2cc(-c3cnc4[nH]cc(C(F)(F)F)c4n3)cc([C@@H]3COCCN3)c2C1)N1CC2CCC1CO2
InChIInChI=1S/C27H29F3N6O3/c28-27(29,30)21-9-32-25-24(21)34-22(10-33-25)16-7-15-3-5-35(26(37)36-11-18-2-1-17(36)13-39-18)12-20(15)19(8-16)23-14-38-6-4-31-23/h7-10,17-18,23,31H,1-6,11-14H2,(H,32,33)/t17?,18?,23-/m0/s1
InChIKeyFHWWKSVYXQJBNL-KXXGJQBSSA-N
XLogP3.65
TPSA95.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.56
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [8-[(3R)-morpholin-3-yl]-6-[7-(trifluoromethyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-(2-oxa-5-azabicyclo[2.2.2]octan-5-yl)methanone with MolForge

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Related Compounds

[6-(7-chloro-5H-pyrrolo[2,3-b]pyrazin-2-yl)-8-[(3R)-morpholin-3-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-[(1R,4R)-2-oxa-5-azabicyclo[2.2.2]octan-5-yl]methanone
CID 168973128
[(2R,6R)-2,6-dimethylmorpholin-4-yl]-[8-[(3R)-morpholin-3-yl]-6-[7-(trifluoromethyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 170012841
[6-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)-8-morpholin-3-yl-3,4-dihydro-1H-isoquinolin-2-yl]-(2-oxa-5-azabicyclo[2.2.2]octan-5-yl)methanone
CID 170021509
[6-(7-methyl-5H-pyrrolo[2,3-b]pyrazin-2-yl)-8-morpholin-3-yl-3,4-dihydro-1H-isoquinolin-2-yl]-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)methanone
CID 170020169
[(3S)-3-fluoropyrrolidin-1-yl]-[8-[(3R)-morpholin-3-yl]-6-[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 170012775
1-[6-(7-chloro-5H-pyrrolo[2,3-b]pyrazin-2-yl)-8-[(3R)-morpholin-3-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxy-2-methylpropan-1-one
CID 168973077
[(3S)-3-methylmorpholin-4-yl]-[8-[(3R)-morpholin-3-yl]-6-[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 170012784
(4,4-difluoropiperidin-1-yl)-[8-[(3R)-morpholin-3-yl]-6-[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 170012797
[6-(3-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)-8-[(3R)-morpholin-3-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methanone
CID 170012582
(2,5-dimethylmorpholin-4-yl)-[6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-8-[(3R)-morpholin-3-yl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 168973013
[6-(3-methoxy-1H-pyrrolo[2,3-b]pyridin-5-yl)-8-[(3R)-morpholin-3-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)methanone
CID 170023824
[(3R)-3-methoxypyrrolidin-1-yl]-[6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-8-[(3R)-morpholin-3-yl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 168972961

Frequently Asked Questions

What is the IUPAC name of [8-[(3R)-morpholin-3-yl]-6-[7-(trifluoromethyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-(2-oxa-5-azabicyclo[2.2.2]octan-5-yl)methanone?
The IUPAC name of [8-[(3R)-morpholin-3-yl]-6-[7-(trifluoromethyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-(2-oxa-5-azabicyclo[2.2.2]octan-5-yl)methanone (CID 170021835) is [8-[(3R)-morpholin-3-yl]-6-[7-(trifluoromethyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-(2-oxa-5-azabicyclo[2.2.2]octan-5-yl)methanone.
What is the SMILES notation for [8-[(3R)-morpholin-3-yl]-6-[7-(trifluoromethyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-(2-oxa-5-azabicyclo[2.2.2]octan-5-yl)methanone?
The canonical SMILES for [8-[(3R)-morpholin-3-yl]-6-[7-(trifluoromethyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-(2-oxa-5-azabicyclo[2.2.2]octan-5-yl)methanone is O=C(N1CCc2cc(-c3cnc4[nH]cc(C(F)(F)F)c4n3)cc([C@@H]3COCCN3)c2C1)N1CC2CCC1CO2.
What is the InChIKey of [8-[(3R)-morpholin-3-yl]-6-[7-(trifluoromethyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-(2-oxa-5-azabicyclo[2.2.2]octan-5-yl)methanone?
The InChIKey is FHWWKSVYXQJBNL-KXXGJQBSSA-N. The full InChI is InChI=1S/C27H29F3N6O3/c28-27(29,30)21-9-32-25-24(21)34-22(10-33-25)16-7-15-3-5-35(26(37)36-11-18-2-1-17(36)13-39-18)12-20(15)19(8-16)23-14-38-6-4-31-23/h7-10,17-18,23,31H,1-6,11-14H2,(H,32,33)/t17?,18?,23-/m0/s1.
What are the key properties of [8-[(3R)-morpholin-3-yl]-6-[7-(trifluoromethyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-(2-oxa-5-azabicyclo[2.2.2]octan-5-yl)methanone?
[8-[(3R)-morpholin-3-yl]-6-[7-(trifluoromethyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-(2-oxa-5-azabicyclo[2.2.2]octan-5-yl)methanone has a molecular weight of 542.56 g/mol, XLogP of 3.65, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [8-[(3R)-morpholin-3-yl]-6-[7-(trifluoromethyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-(2-oxa-5-azabicyclo[2.2.2]octan-5-yl)methanone is sourced from PubChem (CID 170021835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).