[(1S,3R)-3-[[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-1-yl]amino]-1-propan-2-ylcyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone

C34H38F3N3O2 — CID 118734683

About [(1S,3R)-3-[[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-1-yl]amino]-1-propan-2-ylcyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone

[(1S,3R)-3-[[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-1-yl]amino]-1-propan-2-ylcyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone (PubChem CID 118734683) has the molecular formula C34H38F3N3O2 and a molecular weight of 577.69 g/mol. Its IUPAC name is [(1S,3R)-3-[[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-1-yl]amino]-1-propan-2-ylcyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone.

Molecular Properties

• Compound Name: [(1S,3R)-3-[[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-1-yl]amino]-1-propan-2-ylcyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
• PubChem CID: 118734683
• Molecular Formula: C34H38F3N3O2
• Molecular Weight: 577.69 g/mol
• Exact Mass: 577.29
• IUPAC Name: [(1S,3R)-3-[[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-1-yl]amino]-1-propan-2-ylcyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
• SMILES: COc1cc(-c2ccc3c(c2)CCC3N[C@@H]2CC[C@@](C(=O)N3CCc4ccc(C(F)(F)F)cc4C3)(C(C)C)C2)ccn1
• InChI: InChI=1S/C34H38F3N3O2/c1-21(2)33(32(41)40-15-12-22-4-7-27(34(35,36)37)17-26(22)20-40)13-10-28(19-33)39-30-9-6-25-16-23(5-8-29(25)30)24-11-14-38-31(18-24)42-3/h4-5,7-8,11,14,16-18,21,28,30,39H,6,9-10,12-13,15,19-20H2,1-3H3/t28-,30?,33+/m1/s1
• InChIKey: JMNLEMACSJXEOI-IDGKNORKSA-N
• XLogP: 7.13
• TPSA: 54.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.69
LogP ≤ 5	7.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of [(1S,3R)-3-[[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-1-yl]amino]-1-propan-2-ylcyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone?

The IUPAC name of [(1S,3R)-3-[[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-1-yl]amino]-1-propan-2-ylcyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone (CID 118734683) is [(1S,3R)-3-[[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-1-yl]amino]-1-propan-2-ylcyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone.

What is the SMILES notation for [(1S,3R)-3-[[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-1-yl]amino]-1-propan-2-ylcyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone?

The canonical SMILES for [(1S,3R)-3-[[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-1-yl]amino]-1-propan-2-ylcyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone is COc1cc(-c2ccc3c(c2)CCC3N[C@@H]2CC[C@@](C(=O)N3CCc4ccc(C(F)(F)F)cc4C3)(C(C)C)C2)ccn1.

What is the InChIKey of [(1S,3R)-3-[[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-1-yl]amino]-1-propan-2-ylcyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone?

The InChIKey is JMNLEMACSJXEOI-IDGKNORKSA-N. The full InChI is InChI=1S/C34H38F3N3O2/c1-21(2)33(32(41)40-15-12-22-4-7-27(34(35,36)37)17-26(22)20-40)13-10-28(19-33)39-30-9-6-25-16-23(5-8-29(25)30)24-11-14-38-31(18-24)42-3/h4-5,7-8,11,14,16-18,21,28,30,39H,6,9-10,12-13,15,19-20H2,1-3H3/t28-,30?,33+/m1/s1.

What are the key properties of [(1S,3R)-3-[[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-1-yl]amino]-1-propan-2-ylcyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone?

[(1S,3R)-3-[[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-1-yl]amino]-1-propan-2-ylcyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone has a molecular weight of 577.69 g/mol, XLogP of 7.13, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,3R)-3-[[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-1-yl]amino]-1-propan-2-ylcyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone is sourced from PubChem (CID 118734683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).