[(1S,3R)-3-[[5-(5-fluoro-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

C34H37F4N3O2 — CID 118734684

IUPAC[(1S,3R)-3-[[5-(5-fluoro-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
SMILESCOc1cc(-c2ccc3c(c2)CCC3N[C@@H]2CC[C@@](C(=O)N3CCc4ccc(C(F)(F)F)cc4C3)(C(C)C)C2)c(F)cn1
InChIInChI=1S/C34H37F4N3O2/c1-20(2)33(32(42)41-13-11-21-4-7-25(34(36,37)38)15-24(21)19-41)12-10-26(17-33)40-30-9-6-22-14-23(5-8-27(22)30)28-16-31(43-3)39-18-29(28)35/h4-5,7-8,14-16,18,20,26,30,40H,6,9-13,17,19H2,1-3H3/t26-,30?,33+/m1/s1
InChIKeyMADSOGIZPZGDBU-PBXWGIMJSA-N
MW595.68 g/mol
LogP7.27
Rot. Bonds6

About [(1S,3R)-3-[[5-(5-fluoro-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-(5-fluoro-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 118734684) has the molecular formula C34H37F4N3O2 and a molecular weight of 595.68 g/mol. Its IUPAC name is [(1S,3R)-3-[[5-(5-fluoro-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-(5-fluoro-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 CID118734684
Molecular FormulaC34H37F4N3O2
Molecular Weight595.68 g/mol
Exact Mass595.28
IUPAC Name[(1S,3R)-3-[[5-(5-fluoro-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
SMILESCOc1cc(-c2ccc3c(c2)CCC3N[C@@H]2CC[C@@](C(=O)N3CCc4ccc(C(F)(F)F)cc4C3)(C(C)C)C2)c(F)cn1
InChIInChI=1S/C34H37F4N3O2/c1-20(2)33(32(42)41-13-11-21-4-7-25(34(36,37)38)15-24(21)19-41)12-10-26(17-33)40-30-9-6-22-14-23(5-8-27(22)30)28-16-31(43-3)39-18-29(28)35/h4-5,7-8,14-16,18,20,26,30,40H,6,9-13,17,19H2,1-3H3/t26-,30?,33+/m1/s1
InChIKeyMADSOGIZPZGDBU-PBXWGIMJSA-N
XLogP7.27
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.68
LogP ≤ 57.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(1S,3R)-3-[[5-(5-fluoro-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,3R)-3-[[5-(5-fluoro-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-(5-fluoro-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 118734684) is [(1S,3R)-3-[[5-(5-fluoro-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-(5-fluoro-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-(5-fluoro-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)c(F)cn1.
What is the InChIKey of [(1S,3R)-3-[[5-(5-fluoro-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 MADSOGIZPZGDBU-PBXWGIMJSA-N. The full InChI is InChI=1S/C34H37F4N3O2/c1-20(2)33(32(42)41-13-11-21-4-7-25(34(36,37)38)15-24(21)19-41)12-10-26(17-33)40-30-9-6-22-14-23(5-8-27(22)30)28-16-31(43-3)39-18-29(28)35/h4-5,7-8,14-16,18,20,26,30,40H,6,9-13,17,19H2,1-3H3/t26-,30?,33+/m1/s1.
What are the key properties of [(1S,3R)-3-[[5-(5-fluoro-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-(5-fluoro-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 595.68 g/mol, XLogP of 7.27, 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-fluoro-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 118734684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).