[(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

C27H31F3N6O3 — CID 170012841

About [(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

[(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 (PubChem CID 170012841) has the molecular formula C27H31F3N6O3 and a molecular weight of 544.58 g/mol. Its IUPAC name is [(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.

Molecular Properties

• Compound Name: [(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
• PubChem CID: 170012841
• Molecular Formula: C27H31F3N6O3
• Molecular Weight: 544.58 g/mol
• Exact Mass: 544.24
• IUPAC Name: [(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
• SMILES: C[C@@H]1CN(C(=O)N2CCc3cc(-c4cnc5[nH]cc(C(F)(F)F)c5n4)cc([C@@H]4COCCN4)c3C2)C[C@@H](C)O1
• InChI: InChI=1S/C27H31F3N6O3/c1-15-11-36(12-16(2)39-15)26(37)35-5-3-17-7-18(8-19(20(17)13-35)23-14-38-6-4-31-23)22-10-33-25-24(34-22)21(9-32-25)27(28,29)30/h7-10,15-16,23,31H,3-6,11-14H2,1-2H3,(H,32,33)/t15-,16-,23+/m1/s1
• InChIKey: SJTKBHYJLRHYTN-LNPFQXMTSA-N
• XLogP: 3.89
• TPSA: 95.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.58
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [(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?

The IUPAC name of [(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) is [(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.

What is the SMILES notation for [(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?

The canonical SMILES for [(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 is C[C@@H]1CN(C(=O)N2CCc3cc(-c4cnc5[nH]cc(C(F)(F)F)c5n4)cc([C@@H]4COCCN4)c3C2)C[C@@H](C)O1.

What is the InChIKey of [(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?

The InChIKey is SJTKBHYJLRHYTN-LNPFQXMTSA-N. The full InChI is InChI=1S/C27H31F3N6O3/c1-15-11-36(12-16(2)39-15)26(37)35-5-3-17-7-18(8-19(20(17)13-35)23-14-38-6-4-31-23)22-10-33-25-24(34-22)21(9-32-25)27(28,29)30/h7-10,15-16,23,31H,3-6,11-14H2,1-2H3,(H,32,33)/t15-,16-,23+/m1/s1.

What are the key properties of [(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?

[(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 has a molecular weight of 544.58 g/mol, XLogP of 3.89, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(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 is sourced from PubChem (CID 170012841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).