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

C32H34F3N5O2 — CID 164912611

About tert-butyl (2S)-2-[6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-[2-(trifluoromethyl)-4-pyridinyl]-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-[2-(trifluoromethyl)-4-pyridinyl]-3,4-dihydro-1H-isoquinolin-8-yl]pyrrolidine-1-carboxylate (PubChem CID 164912611) has the molecular formula C32H34F3N5O2 and a molecular weight of 577.65 g/mol. Its IUPAC name is tert-butyl (2S)-2-[6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-[2-(trifluoromethyl)-4-pyridinyl]-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-[2-(trifluoromethyl)-4-pyridinyl]-3,4-dihydro-1H-isoquinolin-8-yl]pyrrolidine-1-carboxylate
• PubChem CID: 164912611
• Molecular Formula: C32H34F3N5O2
• Molecular Weight: 577.65 g/mol
• Exact Mass: 577.27
• IUPAC Name: tert-butyl (2S)-2-[6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-[2-(trifluoromethyl)-4-pyridinyl]-3,4-dihydro-1H-isoquinolin-8-yl]pyrrolidine-1-carboxylate
• SMILES: Cc1c[nH]c2ncc(-c3cc4c(c([C@@H]5CCCN5C(=O)OC(C)(C)C)c3)CN(c3ccnc(C(F)(F)F)c3)CC4)cc12
• InChI: InChI=1S/C32H34F3N5O2/c1-19-16-37-29-24(19)14-22(17-38-29)21-12-20-8-11-39(23-7-9-36-28(15-23)32(33,34)35)18-26(20)25(13-21)27-6-5-10-40(27)30(41)42-31(2,3)4/h7,9,12-17,27H,5-6,8,10-11,18H2,1-4H3,(H,37,38)/t27-/m0/s1
• InChIKey: LDVAPDUTRZJGLD-MHZLTWQESA-N
• XLogP: 7.59
• TPSA: 74.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.65
LogP ≤ 5	7.59
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-[2-(trifluoromethyl)-4-pyridinyl]-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-[2-(trifluoromethyl)-4-pyridinyl]-3,4-dihydro-1H-isoquinolin-8-yl]pyrrolidine-1-carboxylate (CID 164912611) is tert-butyl (2S)-2-[6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-[2-(trifluoromethyl)-4-pyridinyl]-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-[2-(trifluoromethyl)-4-pyridinyl]-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-[2-(trifluoromethyl)-4-pyridinyl]-3,4-dihydro-1H-isoquinolin-8-yl]pyrrolidine-1-carboxylate is Cc1c[nH]c2ncc(-c3cc4c(c([C@@H]5CCCN5C(=O)OC(C)(C)C)c3)CN(c3ccnc(C(F)(F)F)c3)CC4)cc12.

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

The InChIKey is LDVAPDUTRZJGLD-MHZLTWQESA-N. The full InChI is InChI=1S/C32H34F3N5O2/c1-19-16-37-29-24(19)14-22(17-38-29)21-12-20-8-11-39(23-7-9-36-28(15-23)32(33,34)35)18-26(20)25(13-21)27-6-5-10-40(27)30(41)42-31(2,3)4/h7,9,12-17,27H,5-6,8,10-11,18H2,1-4H3,(H,37,38)/t27-/m0/s1.

What are the key properties of tert-butyl (2S)-2-[6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-[2-(trifluoromethyl)-4-pyridinyl]-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-[2-(trifluoromethyl)-4-pyridinyl]-3,4-dihydro-1H-isoquinolin-8-yl]pyrrolidine-1-carboxylate has a molecular weight of 577.65 g/mol, XLogP of 7.59, 3 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-[2-(trifluoromethyl)-4-pyridinyl]-3,4-dihydro-1H-isoquinolin-8-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 164912611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).