3-[2-[5-[3-[2-[[5-[7-(2-carboxypropyl)-3,4-dihydro-2H-chromen-2-yl]-2-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-methoxymethyl]cyclopropyl]-2-fluoro-5-methoxyphenyl]pyrazin-2-yl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid

C57H57F2N3O9 — CID 123745904

About 3-[2-[5-[3-[2-[[5-[7-(2-carboxypropyl)-3,4-dihydro-2H-chromen-2-yl]-2-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-methoxymethyl]cyclopropyl]-2-fluoro-5-methoxyphenyl]pyrazin-2-yl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid

3-[2-[5-[3-[2-[[5-[7-(2-carboxypropyl)-3,4-dihydro-2H-chromen-2-yl]-2-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-methoxymethyl]cyclopropyl]-2-fluoro-5-methoxyphenyl]pyrazin-2-yl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid (PubChem CID 123745904) has the molecular formula C57H57F2N3O9 and a molecular weight of 966.09 g/mol. Its IUPAC name is 3-[2-[5-[3-[2-[[5-[7-(2-carboxypropyl)-3,4-dihydro-2H-chromen-2-yl]-2-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-methoxymethyl]cyclopropyl]-2-fluoro-5-methoxyphenyl]pyrazin-2-yl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid.

Molecular Properties

• Compound Name: 3-[2-[5-[3-[2-[[5-[7-(2-carboxypropyl)-3,4-dihydro-2H-chromen-2-yl]-2-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-methoxymethyl]cyclopropyl]-2-fluoro-5-methoxyphenyl]pyrazin-2-yl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid
• PubChem CID: 123745904
• Molecular Formula: C57H57F2N3O9
• Molecular Weight: 966.09 g/mol
• Exact Mass: 965.41
• IUPAC Name: 3-[2-[5-[3-[2-[[5-[7-(2-carboxypropyl)-3,4-dihydro-2H-chromen-2-yl]-2-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-methoxymethyl]cyclopropyl]-2-fluoro-5-methoxyphenyl]pyrazin-2-yl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid
• SMILES: COc1cc(-c2cnc(C3CCc4ccc(C(C5CC5)C(C)C(=O)O)cc4O3)cn2)c(F)c(C2CC2C(OC)c2cc(C3CCc4ccc(CC(C)C(=O)O)cc4O3)ccc2-c2cc(OC)ncc2F)c1
• InChI: InChI=1S/C57H57F2N3O9/c1-29(56(63)64)18-31-6-7-32-13-16-48(70-50(32)19-31)35-12-15-38(40-25-52(68-4)62-26-45(40)58)42(20-35)55(69-5)43-24-39(43)41-22-37(67-3)23-44(54(41)59)46-27-61-47(28-60-46)49-17-14-33-8-11-36(21-51(33)71-49)53(34-9-10-34)30(2)57(65)66/h6-8,11-12,15,19-23,25-30,34,39,43,48-49,53,55H,9-10,13-14,16-18,24H2,1-5H3,(H,63,64)(H,65,66)
• InChIKey: MDZYIQNUJPOERE-UHFFFAOYSA-N
• XLogP: 11.60
• TPSA: 159.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	966.09
LogP ≤ 5	11.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3-[2-[5-[3-[2-[[5-[7-(2-carboxypropyl)-3,4-dihydro-2H-chromen-2-yl]-2-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-methoxymethyl]cyclopropyl]-2-fluoro-5-methoxyphenyl]pyrazin-2-yl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid?

The IUPAC name of 3-[2-[5-[3-[2-[[5-[7-(2-carboxypropyl)-3,4-dihydro-2H-chromen-2-yl]-2-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-methoxymethyl]cyclopropyl]-2-fluoro-5-methoxyphenyl]pyrazin-2-yl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid (CID 123745904) is 3-[2-[5-[3-[2-[[5-[7-(2-carboxypropyl)-3,4-dihydro-2H-chromen-2-yl]-2-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-methoxymethyl]cyclopropyl]-2-fluoro-5-methoxyphenyl]pyrazin-2-yl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid.

What is the SMILES notation for 3-[2-[5-[3-[2-[[5-[7-(2-carboxypropyl)-3,4-dihydro-2H-chromen-2-yl]-2-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-methoxymethyl]cyclopropyl]-2-fluoro-5-methoxyphenyl]pyrazin-2-yl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid?

The canonical SMILES for 3-[2-[5-[3-[2-[[5-[7-(2-carboxypropyl)-3,4-dihydro-2H-chromen-2-yl]-2-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-methoxymethyl]cyclopropyl]-2-fluoro-5-methoxyphenyl]pyrazin-2-yl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid is COc1cc(-c2cnc(C3CCc4ccc(C(C5CC5)C(C)C(=O)O)cc4O3)cn2)c(F)c(C2CC2C(OC)c2cc(C3CCc4ccc(CC(C)C(=O)O)cc4O3)ccc2-c2cc(OC)ncc2F)c1.

What is the InChIKey of 3-[2-[5-[3-[2-[[5-[7-(2-carboxypropyl)-3,4-dihydro-2H-chromen-2-yl]-2-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-methoxymethyl]cyclopropyl]-2-fluoro-5-methoxyphenyl]pyrazin-2-yl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid?

The InChIKey is MDZYIQNUJPOERE-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H57F2N3O9/c1-29(56(63)64)18-31-6-7-32-13-16-48(70-50(32)19-31)35-12-15-38(40-25-52(68-4)62-26-45(40)58)42(20-35)55(69-5)43-24-39(43)41-22-37(67-3)23-44(54(41)59)46-27-61-47(28-60-46)49-17-14-33-8-11-36(21-51(33)71-49)53(34-9-10-34)30(2)57(65)66/h6-8,11-12,15,19-23,25-30,34,39,43,48-49,53,55H,9-10,13-14,16-18,24H2,1-5H3,(H,63,64)(H,65,66).

What are the key properties of 3-[2-[5-[3-[2-[[5-[7-(2-carboxypropyl)-3,4-dihydro-2H-chromen-2-yl]-2-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-methoxymethyl]cyclopropyl]-2-fluoro-5-methoxyphenyl]pyrazin-2-yl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid?

3-[2-[5-[3-[2-[[5-[7-(2-carboxypropyl)-3,4-dihydro-2H-chromen-2-yl]-2-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-methoxymethyl]cyclopropyl]-2-fluoro-5-methoxyphenyl]pyrazin-2-yl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid has a molecular weight of 966.09 g/mol, XLogP of 11.60, 17 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[5-[3-[2-[[5-[7-(2-carboxypropyl)-3,4-dihydro-2H-chromen-2-yl]-2-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-methoxymethyl]cyclopropyl]-2-fluoro-5-methoxyphenyl]pyrazin-2-yl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid is sourced from PubChem (CID 123745904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).