(2S)-2-[6-[[3-(2,2-dimethylpropyl)-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]methoxy]-7-fluoro-2,3-dihydro-1H-inden-1-yl]propanoic acid;(1'S,3S)-4-fluoro-5-[[4-(5-fluoro-2-methoxy-4-pyridinyl)-3-(1-methoxy-2,2-dimethylpropyl)phenyl]methoxy]spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylic acid

C61H66F4N2O9 — CID 143977483

About (2S)-2-[6-[[3-(2,2-dimethylpropyl)-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]methoxy]-7-fluoro-2,3-dihydro-1H-inden-1-yl]propanoic acid;(1'S,3S)-4-fluoro-5-[[4-(5-fluoro-2-methoxy-4-pyridinyl)-3-(1-methoxy-2,2-dimethylpropyl)phenyl]methoxy]spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylic acid

(2S)-2-[6-[[3-(2,2-dimethylpropyl)-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]methoxy]-7-fluoro-2,3-dihydro-1H-inden-1-yl]propanoic acid;(1'S,3S)-4-fluoro-5-[[4-(5-fluoro-2-methoxy-4-pyridinyl)-3-(1-methoxy-2,2-dimethylpropyl)phenyl]methoxy]spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylic acid (PubChem CID 143977483) has the molecular formula C61H66F4N2O9 and a molecular weight of 1047.20 g/mol. Its IUPAC name is (2S)-2-[6-[[3-(2,2-dimethylpropyl)-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]methoxy]-7-fluoro-2,3-dihydro-1H-inden-1-yl]propanoic acid;(1'S,3S)-4-fluoro-5-[[4-(5-fluoro-2-methoxy-4-pyridinyl)-3-(1-methoxy-2,2-dimethylpropyl)phenyl]methoxy]spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylic acid.

Molecular Properties

• Compound Name: (2S)-2-[6-[[3-(2,2-dimethylpropyl)-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]methoxy]-7-fluoro-2,3-dihydro-1H-inden-1-yl]propanoic acid;(1'S,3S)-4-fluoro-5-[[4-(5-fluoro-2-methoxy-4-pyridinyl)-3-(1-methoxy-2,2-dimethylpropyl)phenyl]methoxy]spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylic acid
• PubChem CID: 143977483
• Molecular Formula: C61H66F4N2O9
• Molecular Weight: 1047.20 g/mol
• Exact Mass: 1046.47
• IUPAC Name: (2S)-2-[6-[[3-(2,2-dimethylpropyl)-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]methoxy]-7-fluoro-2,3-dihydro-1H-inden-1-yl]propanoic acid;(1'S,3S)-4-fluoro-5-[[4-(5-fluoro-2-methoxy-4-pyridinyl)-3-(1-methoxy-2,2-dimethylpropyl)phenyl]methoxy]spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylic acid
• SMILES: COc1cc(-c2ccc(COc3ccc4c(c3F)C([C@H](C)C(=O)O)CC4)cc2CC(C)(C)C)c(F)cn1.COc1cc(-c2ccc(COc3ccc4c(c3F)[C@@]3(CC4)C[C@@H]3C(=O)O)cc2C(OC)C(C)(C)C)c(F)cn1
• InChI: InChI=1S/C31H33F2NO5.C30H33F2NO4/c1-30(2,3)28(38-5)21-12-17(6-8-19(21)20-13-25(37-4)34-15-23(20)32)16-39-24-9-7-18-10-11-31(26(18)27(24)33)14-22(31)29(35)36;1-17(29(34)35)21-10-7-19-8-11-25(28(32)27(19)21)37-16-18-6-9-22(20(12-18)14-30(2,3)4)23-13-26(36-5)33-15-24(23)31/h6-9,12-13,15,22,28H,10-11,14,16H2,1-5H3,(H,35,36);6,8-9,11-13,15,17,21H,7,10,14,16H2,1-5H3,(H,34,35)/t22-,28?,31+;17-,21?/m10/s1
• InChIKey: HKPPXDZUDOAGBN-MMAYUKCYSA-N
• XLogP: 13.59
• TPSA: 146.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1047.20
LogP ≤ 5	13.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[6-[[3-(2,2-dimethylpropyl)-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]methoxy]-7-fluoro-2,3-dihydro-1H-inden-1-yl]propanoic acid;(1'S,3S)-4-fluoro-5-[[4-(5-fluoro-2-methoxy-4-pyridinyl)-3-(1-methoxy-2,2-dimethylpropyl)phenyl]methoxy]spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylic acid?

The IUPAC name of (2S)-2-[6-[[3-(2,2-dimethylpropyl)-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]methoxy]-7-fluoro-2,3-dihydro-1H-inden-1-yl]propanoic acid;(1'S,3S)-4-fluoro-5-[[4-(5-fluoro-2-methoxy-4-pyridinyl)-3-(1-methoxy-2,2-dimethylpropyl)phenyl]methoxy]spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylic acid (CID 143977483) is (2S)-2-[6-[[3-(2,2-dimethylpropyl)-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]methoxy]-7-fluoro-2,3-dihydro-1H-inden-1-yl]propanoic acid;(1'S,3S)-4-fluoro-5-[[4-(5-fluoro-2-methoxy-4-pyridinyl)-3-(1-methoxy-2,2-dimethylpropyl)phenyl]methoxy]spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylic acid.

What is the SMILES notation for (2S)-2-[6-[[3-(2,2-dimethylpropyl)-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]methoxy]-7-fluoro-2,3-dihydro-1H-inden-1-yl]propanoic acid;(1'S,3S)-4-fluoro-5-[[4-(5-fluoro-2-methoxy-4-pyridinyl)-3-(1-methoxy-2,2-dimethylpropyl)phenyl]methoxy]spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylic acid?

The canonical SMILES for (2S)-2-[6-[[3-(2,2-dimethylpropyl)-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]methoxy]-7-fluoro-2,3-dihydro-1H-inden-1-yl]propanoic acid;(1'S,3S)-4-fluoro-5-[[4-(5-fluoro-2-methoxy-4-pyridinyl)-3-(1-methoxy-2,2-dimethylpropyl)phenyl]methoxy]spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylic acid is COc1cc(-c2ccc(COc3ccc4c(c3F)C([C@H](C)C(=O)O)CC4)cc2CC(C)(C)C)c(F)cn1.COc1cc(-c2ccc(COc3ccc4c(c3F)[C@@]3(CC4)C[C@@H]3C(=O)O)cc2C(OC)C(C)(C)C)c(F)cn1.

What is the InChIKey of (2S)-2-[6-[[3-(2,2-dimethylpropyl)-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]methoxy]-7-fluoro-2,3-dihydro-1H-inden-1-yl]propanoic acid;(1'S,3S)-4-fluoro-5-[[4-(5-fluoro-2-methoxy-4-pyridinyl)-3-(1-methoxy-2,2-dimethylpropyl)phenyl]methoxy]spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylic acid?

The InChIKey is HKPPXDZUDOAGBN-MMAYUKCYSA-N. The full InChI is InChI=1S/C31H33F2NO5.C30H33F2NO4/c1-30(2,3)28(38-5)21-12-17(6-8-19(21)20-13-25(37-4)34-15-23(20)32)16-39-24-9-7-18-10-11-31(26(18)27(24)33)14-22(31)29(35)36;1-17(29(34)35)21-10-7-19-8-11-25(28(32)27(19)21)37-16-18-6-9-22(20(12-18)14-30(2,3)4)23-13-26(36-5)33-15-24(23)31/h6-9,12-13,15,22,28H,10-11,14,16H2,1-5H3,(H,35,36);6,8-9,11-13,15,17,21H,7,10,14,16H2,1-5H3,(H,34,35)/t22-,28?,31+;17-,21?/m10/s1.

What are the key properties of (2S)-2-[6-[[3-(2,2-dimethylpropyl)-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]methoxy]-7-fluoro-2,3-dihydro-1H-inden-1-yl]propanoic acid;(1'S,3S)-4-fluoro-5-[[4-(5-fluoro-2-methoxy-4-pyridinyl)-3-(1-methoxy-2,2-dimethylpropyl)phenyl]methoxy]spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylic acid?

(2S)-2-[6-[[3-(2,2-dimethylpropyl)-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]methoxy]-7-fluoro-2,3-dihydro-1H-inden-1-yl]propanoic acid;(1'S,3S)-4-fluoro-5-[[4-(5-fluoro-2-methoxy-4-pyridinyl)-3-(1-methoxy-2,2-dimethylpropyl)phenyl]methoxy]spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylic acid has a molecular weight of 1047.20 g/mol, XLogP of 13.59, 16 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[6-[[3-(2,2-dimethylpropyl)-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]methoxy]-7-fluoro-2,3-dihydro-1H-inden-1-yl]propanoic acid;(1'S,3S)-4-fluoro-5-[[4-(5-fluoro-2-methoxy-4-pyridinyl)-3-(1-methoxy-2,2-dimethylpropyl)phenyl]methoxy]spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylic acid is sourced from PubChem (CID 143977483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).