1-[(4R)-4-(6,7-dihydro-5H-cyclopenta[c]pyridin-7-ylsulfanyl)-1-(oxolan-3-yl)pyrrolidin-3-yl]-3-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-one

C29H34F3N3O2S — CID 159881461

About 1-[(4R)-4-(6,7-dihydro-5H-cyclopenta[c]pyridin-7-ylsulfanyl)-1-(oxolan-3-yl)pyrrolidin-3-yl]-3-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-one

1-[(4R)-4-(6,7-dihydro-5H-cyclopenta[c]pyridin-7-ylsulfanyl)-1-(oxolan-3-yl)pyrrolidin-3-yl]-3-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-one (PubChem CID 159881461) has the molecular formula C29H34F3N3O2S and a molecular weight of 545.67 g/mol. Its IUPAC name is 1-[(4R)-4-(6,7-dihydro-5H-cyclopenta[c]pyridin-7-ylsulfanyl)-1-(oxolan-3-yl)pyrrolidin-3-yl]-3-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-one.

Molecular Properties

• Compound Name: 1-[(4R)-4-(6,7-dihydro-5H-cyclopenta[c]pyridin-7-ylsulfanyl)-1-(oxolan-3-yl)pyrrolidin-3-yl]-3-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-one
• PubChem CID: 159881461
• Molecular Formula: C29H34F3N3O2S
• Molecular Weight: 545.67 g/mol
• Exact Mass: 545.23
• IUPAC Name: 1-[(4R)-4-(6,7-dihydro-5H-cyclopenta[c]pyridin-7-ylsulfanyl)-1-(oxolan-3-yl)pyrrolidin-3-yl]-3-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-one
• SMILES: O=C(CC1CN(C2CCOC2)C[C@@H]1SC1CCc2ccncc21)CN1CCc2ccc(C(F)(F)F)cc2C1
• InChI: InChI=1S/C29H34F3N3O2S/c30-29(31,32)23-3-1-19-6-9-34(14-21(19)11-23)16-25(36)12-22-15-35(24-7-10-37-18-24)17-28(22)38-27-4-2-20-5-8-33-13-26(20)27/h1,3,5,8,11,13,22,24,27-28H,2,4,6-7,9-10,12,14-18H2/t22?,24?,27?,28-/m0/s1
• InChIKey: NTOPXZLAQYDMIU-DMHDFIPBSA-N
• XLogP: 4.93
• TPSA: 45.67 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.67
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[(4R)-4-(6,7-dihydro-5H-cyclopenta[c]pyridin-7-ylsulfanyl)-1-(oxolan-3-yl)pyrrolidin-3-yl]-3-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-one?

The IUPAC name of 1-[(4R)-4-(6,7-dihydro-5H-cyclopenta[c]pyridin-7-ylsulfanyl)-1-(oxolan-3-yl)pyrrolidin-3-yl]-3-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-one (CID 159881461) is 1-[(4R)-4-(6,7-dihydro-5H-cyclopenta[c]pyridin-7-ylsulfanyl)-1-(oxolan-3-yl)pyrrolidin-3-yl]-3-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-one.

What is the SMILES notation for 1-[(4R)-4-(6,7-dihydro-5H-cyclopenta[c]pyridin-7-ylsulfanyl)-1-(oxolan-3-yl)pyrrolidin-3-yl]-3-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-one?

The canonical SMILES for 1-[(4R)-4-(6,7-dihydro-5H-cyclopenta[c]pyridin-7-ylsulfanyl)-1-(oxolan-3-yl)pyrrolidin-3-yl]-3-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-one is O=C(CC1CN(C2CCOC2)C[C@@H]1SC1CCc2ccncc21)CN1CCc2ccc(C(F)(F)F)cc2C1.

What is the InChIKey of 1-[(4R)-4-(6,7-dihydro-5H-cyclopenta[c]pyridin-7-ylsulfanyl)-1-(oxolan-3-yl)pyrrolidin-3-yl]-3-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-one?

The InChIKey is NTOPXZLAQYDMIU-DMHDFIPBSA-N. The full InChI is InChI=1S/C29H34F3N3O2S/c30-29(31,32)23-3-1-19-6-9-34(14-21(19)11-23)16-25(36)12-22-15-35(24-7-10-37-18-24)17-28(22)38-27-4-2-20-5-8-33-13-26(20)27/h1,3,5,8,11,13,22,24,27-28H,2,4,6-7,9-10,12,14-18H2/t22?,24?,27?,28-/m0/s1.

What are the key properties of 1-[(4R)-4-(6,7-dihydro-5H-cyclopenta[c]pyridin-7-ylsulfanyl)-1-(oxolan-3-yl)pyrrolidin-3-yl]-3-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-one?

1-[(4R)-4-(6,7-dihydro-5H-cyclopenta[c]pyridin-7-ylsulfanyl)-1-(oxolan-3-yl)pyrrolidin-3-yl]-3-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-one has a molecular weight of 545.67 g/mol, XLogP of 4.93, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4R)-4-(6,7-dihydro-5H-cyclopenta[c]pyridin-7-ylsulfanyl)-1-(oxolan-3-yl)pyrrolidin-3-yl]-3-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-one is sourced from PubChem (CID 159881461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).