[(1S,3R)-3-[[5-(5-methoxy-3-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 118734681

IUPAC[(1S,3R)-3-[[5-(5-methoxy-3-pyridinyl)-2,3-dihydro-1H-inden-1-yl]amino]-1-propan-2-ylcyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
SMILESCOc1cncc(-c2ccc3c(c2)CCC3N[C@@H]2CC[C@@](C(=O)N3CCc4ccc(C(F)(F)F)cc4C3)(C(C)C)C2)c1
InChIInChI=1S/C34H38F3N3O2/c1-21(2)33(32(41)40-13-11-22-4-7-27(34(35,36)37)15-26(22)20-40)12-10-28(17-33)39-31-9-6-24-14-23(5-8-30(24)31)25-16-29(42-3)19-38-18-25/h4-5,7-8,14-16,18-19,21,28,31,39H,6,9-13,17,20H2,1-3H3/t28-,31?,33+/m1/s1
InChIKeyWCPNGDHETMPBSE-RXWNCDSGSA-N
MW577.69 g/mol
LogP7.13
Rot. Bonds6

About [(1S,3R)-3-[[5-(5-methoxy-3-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-(5-methoxy-3-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 118734681) has the molecular formula C34H38F3N3O2 and a molecular weight of 577.69 g/mol. Its IUPAC name is [(1S,3R)-3-[[5-(5-methoxy-3-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-(5-methoxy-3-pyridinyl)-2,3-dihydro-1H-inden-1-yl]amino]-1-propan-2-ylcyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
PubChem CID118734681
Molecular FormulaC34H38F3N3O2
Molecular Weight577.69 g/mol
Exact Mass577.29
IUPAC Name[(1S,3R)-3-[[5-(5-methoxy-3-pyridinyl)-2,3-dihydro-1H-inden-1-yl]amino]-1-propan-2-ylcyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
SMILESCOc1cncc(-c2ccc3c(c2)CCC3N[C@@H]2CC[C@@](C(=O)N3CCc4ccc(C(F)(F)F)cc4C3)(C(C)C)C2)c1
InChIInChI=1S/C34H38F3N3O2/c1-21(2)33(32(41)40-13-11-22-4-7-27(34(35,36)37)15-26(22)20-40)12-10-28(17-33)39-31-9-6-24-14-23(5-8-30(24)31)25-16-29(42-3)19-38-18-25/h4-5,7-8,14-16,18-19,21,28,31,39H,6,9-13,17,20H2,1-3H3/t28-,31?,33+/m1/s1
InChIKeyWCPNGDHETMPBSE-RXWNCDSGSA-N
XLogP7.13
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.69
LogP ≤ 57.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of [(1S,3R)-3-[[5-(5-methoxy-3-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-(5-methoxy-3-pyridinyl)-2,3-dihydro-1H-inden-1-yl]amino]-1-propan-2-ylcyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone (CID 118734681) is [(1S,3R)-3-[[5-(5-methoxy-3-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-(5-methoxy-3-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-(5-methoxy-3-pyridinyl)-2,3-dihydro-1H-inden-1-yl]amino]-1-propan-2-ylcyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone is COc1cncc(-c2ccc3c(c2)CCC3N[C@@H]2CC[C@@](C(=O)N3CCc4ccc(C(F)(F)F)cc4C3)(C(C)C)C2)c1.
What is the InChIKey of [(1S,3R)-3-[[5-(5-methoxy-3-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 WCPNGDHETMPBSE-RXWNCDSGSA-N. The full InChI is InChI=1S/C34H38F3N3O2/c1-21(2)33(32(41)40-13-11-22-4-7-27(34(35,36)37)15-26(22)20-40)12-10-28(17-33)39-31-9-6-24-14-23(5-8-30(24)31)25-16-29(42-3)19-38-18-25/h4-5,7-8,14-16,18-19,21,28,31,39H,6,9-13,17,20H2,1-3H3/t28-,31?,33+/m1/s1.
What are the key properties of [(1S,3R)-3-[[5-(5-methoxy-3-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-(5-methoxy-3-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-(5-methoxy-3-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 118734681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).