[(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

C27H30F3N5O3 — CID 170012784

About [(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

[(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 (PubChem CID 170012784) has the molecular formula C27H30F3N5O3 and a molecular weight of 529.56 g/mol. Its IUPAC name is [(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.

Molecular Properties

• Compound Name: [(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
• PubChem CID: 170012784
• Molecular Formula: C27H30F3N5O3
• Molecular Weight: 529.56 g/mol
• Exact Mass: 529.23
• IUPAC Name: [(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
• SMILES: C[C@H]1COCCN1C(=O)N1CCc2cc(-c3cnc4[nH]cc(C(F)(F)F)c4c3)cc([C@@H]3COCCN3)c2C1
• InChI: InChI=1S/C27H30F3N5O3/c1-16-14-38-7-5-35(16)26(36)34-4-2-17-8-18(9-20(22(17)13-34)24-15-37-6-3-31-24)19-10-21-23(27(28,29)30)12-33-25(21)32-11-19/h8-12,16,24,31H,2-7,13-15H2,1H3,(H,32,33)/t16-,24-/m0/s1
• InChIKey: FBFJZFHBJIZDIQ-FYSMJZIKSA-N
• XLogP: 4.11
• TPSA: 82.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.56
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [(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?

The IUPAC name of [(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) is [(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.

What is the SMILES notation for [(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?

The canonical SMILES for [(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 is C[C@H]1COCCN1C(=O)N1CCc2cc(-c3cnc4[nH]cc(C(F)(F)F)c4c3)cc([C@@H]3COCCN3)c2C1.

What is the InChIKey of [(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?

The InChIKey is FBFJZFHBJIZDIQ-FYSMJZIKSA-N. The full InChI is InChI=1S/C27H30F3N5O3/c1-16-14-38-7-5-35(16)26(36)34-4-2-17-8-18(9-20(22(17)13-34)24-15-37-6-3-31-24)19-10-21-23(27(28,29)30)12-33-25(21)32-11-19/h8-12,16,24,31H,2-7,13-15H2,1H3,(H,32,33)/t16-,24-/m0/s1.

What are the key properties of [(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?

[(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 has a molecular weight of 529.56 g/mol, XLogP of 4.11, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(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 is sourced from PubChem (CID 170012784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).