tert-butyl (2S)-2-[6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-[(2S)-3,3,3-trifluoro-2-methoxy-2-methylpropanoyl]-3,4-dihydro-1H-isoquinolin-8-yl]pyrrolidine-1-carboxylate

C31H37F3N4O4 — CID 164912691

About tert-butyl (2S)-2-[6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-[(2S)-3,3,3-trifluoro-2-methoxy-2-methylpropanoyl]-3,4-dihydro-1H-isoquinolin-8-yl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-[(2S)-3,3,3-trifluoro-2-methoxy-2-methylpropanoyl]-3,4-dihydro-1H-isoquinolin-8-yl]pyrrolidine-1-carboxylate (PubChem CID 164912691) has the molecular formula C31H37F3N4O4 and a molecular weight of 586.66 g/mol. Its IUPAC name is tert-butyl (2S)-2-[6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-[(2S)-3,3,3-trifluoro-2-methoxy-2-methylpropanoyl]-3,4-dihydro-1H-isoquinolin-8-yl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S)-2-[6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-[(2S)-3,3,3-trifluoro-2-methoxy-2-methylpropanoyl]-3,4-dihydro-1H-isoquinolin-8-yl]pyrrolidine-1-carboxylate
• PubChem CID: 164912691
• Molecular Formula: C31H37F3N4O4
• Molecular Weight: 586.66 g/mol
• Exact Mass: 586.28
• IUPAC Name: tert-butyl (2S)-2-[6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-[(2S)-3,3,3-trifluoro-2-methoxy-2-methylpropanoyl]-3,4-dihydro-1H-isoquinolin-8-yl]pyrrolidine-1-carboxylate
• SMILES: CO[C@@](C)(C(=O)N1CCc2cc(-c3cnc4[nH]cc(C)c4c3)cc([C@@H]3CCCN3C(=O)OC(C)(C)C)c2C1)C(F)(F)F
• InChI: InChI=1S/C31H37F3N4O4/c1-18-15-35-26-22(18)14-21(16-36-26)20-12-19-9-11-37(27(39)30(5,41-6)31(32,33)34)17-24(19)23(13-20)25-8-7-10-38(25)28(40)42-29(2,3)4/h12-16,25H,7-11,17H2,1-6H3,(H,35,36)/t25-,30-/m0/s1
• InChIKey: RCEUOPCULJDQCG-QCDSWUKFSA-N
• XLogP: 6.46
• TPSA: 87.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.66
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-[(2S)-3,3,3-trifluoro-2-methoxy-2-methylpropanoyl]-3,4-dihydro-1H-isoquinolin-8-yl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (2S)-2-[6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-[(2S)-3,3,3-trifluoro-2-methoxy-2-methylpropanoyl]-3,4-dihydro-1H-isoquinolin-8-yl]pyrrolidine-1-carboxylate (CID 164912691) is tert-butyl (2S)-2-[6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-[(2S)-3,3,3-trifluoro-2-methoxy-2-methylpropanoyl]-3,4-dihydro-1H-isoquinolin-8-yl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (2S)-2-[6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-[(2S)-3,3,3-trifluoro-2-methoxy-2-methylpropanoyl]-3,4-dihydro-1H-isoquinolin-8-yl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (2S)-2-[6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-[(2S)-3,3,3-trifluoro-2-methoxy-2-methylpropanoyl]-3,4-dihydro-1H-isoquinolin-8-yl]pyrrolidine-1-carboxylate is CO[C@@](C)(C(=O)N1CCc2cc(-c3cnc4[nH]cc(C)c4c3)cc([C@@H]3CCCN3C(=O)OC(C)(C)C)c2C1)C(F)(F)F.

What is the InChIKey of tert-butyl (2S)-2-[6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-[(2S)-3,3,3-trifluoro-2-methoxy-2-methylpropanoyl]-3,4-dihydro-1H-isoquinolin-8-yl]pyrrolidine-1-carboxylate?

The InChIKey is RCEUOPCULJDQCG-QCDSWUKFSA-N. The full InChI is InChI=1S/C31H37F3N4O4/c1-18-15-35-26-22(18)14-21(16-36-26)20-12-19-9-11-37(27(39)30(5,41-6)31(32,33)34)17-24(19)23(13-20)25-8-7-10-38(25)28(40)42-29(2,3)4/h12-16,25H,7-11,17H2,1-6H3,(H,35,36)/t25-,30-/m0/s1.

What are the key properties of tert-butyl (2S)-2-[6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-[(2S)-3,3,3-trifluoro-2-methoxy-2-methylpropanoyl]-3,4-dihydro-1H-isoquinolin-8-yl]pyrrolidine-1-carboxylate?

tert-butyl (2S)-2-[6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-[(2S)-3,3,3-trifluoro-2-methoxy-2-methylpropanoyl]-3,4-dihydro-1H-isoquinolin-8-yl]pyrrolidine-1-carboxylate has a molecular weight of 586.66 g/mol, XLogP of 6.46, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-2-[6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-[(2S)-3,3,3-trifluoro-2-methoxy-2-methylpropanoyl]-3,4-dihydro-1H-isoquinolin-8-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 164912691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).