(3S)-3-cyclopropyl-3-[2-[[4-(5-fluoro-2-methoxy-4-pyridinyl)-3-[(1R)-1-methoxy-2,2-dimethylpropyl]phenyl]methoxy]-4-pyridinyl]propanoic acid

C30H35FN2O5 — CID 86288852

About (3S)-3-cyclopropyl-3-[2-[[4-(5-fluoro-2-methoxy-4-pyridinyl)-3-[(1R)-1-methoxy-2,2-dimethylpropyl]phenyl]methoxy]-4-pyridinyl]propanoic acid

(3S)-3-cyclopropyl-3-[2-[[4-(5-fluoro-2-methoxy-4-pyridinyl)-3-[(1R)-1-methoxy-2,2-dimethylpropyl]phenyl]methoxy]-4-pyridinyl]propanoic acid (PubChem CID 86288852) has the molecular formula C30H35FN2O5 and a molecular weight of 522.62 g/mol. Its IUPAC name is (3S)-3-cyclopropyl-3-[2-[[4-(5-fluoro-2-methoxy-4-pyridinyl)-3-[(1R)-1-methoxy-2,2-dimethylpropyl]phenyl]methoxy]-4-pyridinyl]propanoic acid.

Molecular Properties

• Compound Name: (3S)-3-cyclopropyl-3-[2-[[4-(5-fluoro-2-methoxy-4-pyridinyl)-3-[(1R)-1-methoxy-2,2-dimethylpropyl]phenyl]methoxy]-4-pyridinyl]propanoic acid
• PubChem CID: 86288852
• Molecular Formula: C30H35FN2O5
• Molecular Weight: 522.62 g/mol
• Exact Mass: 522.25
• IUPAC Name: (3S)-3-cyclopropyl-3-[2-[[4-(5-fluoro-2-methoxy-4-pyridinyl)-3-[(1R)-1-methoxy-2,2-dimethylpropyl]phenyl]methoxy]-4-pyridinyl]propanoic acid
• SMILES: COc1cc(-c2ccc(COc3cc([C@@H](CC(=O)O)C4CC4)ccn3)cc2[C@H](OC)C(C)(C)C)c(F)cn1
• InChI: InChI=1S/C30H35FN2O5/c1-30(2,3)29(37-5)24-12-18(6-9-21(24)23-14-26(36-4)33-16-25(23)31)17-38-27-13-20(10-11-32-27)22(15-28(34)35)19-7-8-19/h6,9-14,16,19,22,29H,7-8,15,17H2,1-5H3,(H,34,35)/t22-,29-/m0/s1
• InChIKey: RZTLKFPSCIVFLI-ZTOMLWHTSA-N
• XLogP: 6.57
• TPSA: 90.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.62
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3S)-3-cyclopropyl-3-[2-[[4-(5-fluoro-2-methoxy-4-pyridinyl)-3-[(1R)-1-methoxy-2,2-dimethylpropyl]phenyl]methoxy]-4-pyridinyl]propanoic acid?

The IUPAC name of (3S)-3-cyclopropyl-3-[2-[[4-(5-fluoro-2-methoxy-4-pyridinyl)-3-[(1R)-1-methoxy-2,2-dimethylpropyl]phenyl]methoxy]-4-pyridinyl]propanoic acid (CID 86288852) is (3S)-3-cyclopropyl-3-[2-[[4-(5-fluoro-2-methoxy-4-pyridinyl)-3-[(1R)-1-methoxy-2,2-dimethylpropyl]phenyl]methoxy]-4-pyridinyl]propanoic acid.

What is the SMILES notation for (3S)-3-cyclopropyl-3-[2-[[4-(5-fluoro-2-methoxy-4-pyridinyl)-3-[(1R)-1-methoxy-2,2-dimethylpropyl]phenyl]methoxy]-4-pyridinyl]propanoic acid?

The canonical SMILES for (3S)-3-cyclopropyl-3-[2-[[4-(5-fluoro-2-methoxy-4-pyridinyl)-3-[(1R)-1-methoxy-2,2-dimethylpropyl]phenyl]methoxy]-4-pyridinyl]propanoic acid is COc1cc(-c2ccc(COc3cc([C@@H](CC(=O)O)C4CC4)ccn3)cc2[C@H](OC)C(C)(C)C)c(F)cn1.

What is the InChIKey of (3S)-3-cyclopropyl-3-[2-[[4-(5-fluoro-2-methoxy-4-pyridinyl)-3-[(1R)-1-methoxy-2,2-dimethylpropyl]phenyl]methoxy]-4-pyridinyl]propanoic acid?

The InChIKey is RZTLKFPSCIVFLI-ZTOMLWHTSA-N. The full InChI is InChI=1S/C30H35FN2O5/c1-30(2,3)29(37-5)24-12-18(6-9-21(24)23-14-26(36-4)33-16-25(23)31)17-38-27-13-20(10-11-32-27)22(15-28(34)35)19-7-8-19/h6,9-14,16,19,22,29H,7-8,15,17H2,1-5H3,(H,34,35)/t22-,29-/m0/s1.

What are the key properties of (3S)-3-cyclopropyl-3-[2-[[4-(5-fluoro-2-methoxy-4-pyridinyl)-3-[(1R)-1-methoxy-2,2-dimethylpropyl]phenyl]methoxy]-4-pyridinyl]propanoic acid?

(3S)-3-cyclopropyl-3-[2-[[4-(5-fluoro-2-methoxy-4-pyridinyl)-3-[(1R)-1-methoxy-2,2-dimethylpropyl]phenyl]methoxy]-4-pyridinyl]propanoic acid has a molecular weight of 522.62 g/mol, XLogP of 6.57, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-cyclopropyl-3-[2-[[4-(5-fluoro-2-methoxy-4-pyridinyl)-3-[(1R)-1-methoxy-2,2-dimethylpropyl]phenyl]methoxy]-4-pyridinyl]propanoic acid is sourced from PubChem (CID 86288852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).