(2R)-2-[(3S,4R)-3-[4-(5-butyl-6-methyl-2-pyridinyl)butoxy]-4-fluoropyrrolidin-1-yl]-2-(2-cyclopropyloxyphenyl)acetic acid

C29H39FN2O4 — CID 163969312

About (2R)-2-[(3S,4R)-3-[4-(5-butyl-6-methyl-2-pyridinyl)butoxy]-4-fluoropyrrolidin-1-yl]-2-(2-cyclopropyloxyphenyl)acetic acid

(2R)-2-[(3S,4R)-3-[4-(5-butyl-6-methyl-2-pyridinyl)butoxy]-4-fluoropyrrolidin-1-yl]-2-(2-cyclopropyloxyphenyl)acetic acid (PubChem CID 163969312) has the molecular formula C29H39FN2O4 and a molecular weight of 498.64 g/mol. Its IUPAC name is (2R)-2-[(3S,4R)-3-[4-(5-butyl-6-methyl-2-pyridinyl)butoxy]-4-fluoropyrrolidin-1-yl]-2-(2-cyclopropyloxyphenyl)acetic acid.

Molecular Properties

• Compound Name: (2R)-2-[(3S,4R)-3-[4-(5-butyl-6-methyl-2-pyridinyl)butoxy]-4-fluoropyrrolidin-1-yl]-2-(2-cyclopropyloxyphenyl)acetic acid
• PubChem CID: 163969312
• Molecular Formula: C29H39FN2O4
• Molecular Weight: 498.64 g/mol
• Exact Mass: 498.29
• IUPAC Name: (2R)-2-[(3S,4R)-3-[4-(5-butyl-6-methyl-2-pyridinyl)butoxy]-4-fluoropyrrolidin-1-yl]-2-(2-cyclopropyloxyphenyl)acetic acid
• SMILES: CCCCc1ccc(CCCCO[C@H]2CN([C@@H](C(=O)O)c3ccccc3OC3CC3)C[C@H]2F)nc1C
• InChI: InChI=1S/C29H39FN2O4/c1-3-4-9-21-13-14-22(31-20(21)2)10-7-8-17-35-27-19-32(18-25(27)30)28(29(33)34)24-11-5-6-12-26(24)36-23-15-16-23/h5-6,11-14,23,25,27-28H,3-4,7-10,15-19H2,1-2H3,(H,33,34)/t25-,27+,28-/m1/s1
• InChIKey: SOPHEAXDFLBUTA-FPNNDXFKSA-N
• XLogP: 5.46
• TPSA: 71.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.64
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3S,4R)-3-[4-(5-butyl-6-methyl-2-pyridinyl)butoxy]-4-fluoropyrrolidin-1-yl]-2-(2-cyclopropyloxyphenyl)acetic acid?

The IUPAC name of (2R)-2-[(3S,4R)-3-[4-(5-butyl-6-methyl-2-pyridinyl)butoxy]-4-fluoropyrrolidin-1-yl]-2-(2-cyclopropyloxyphenyl)acetic acid (CID 163969312) is (2R)-2-[(3S,4R)-3-[4-(5-butyl-6-methyl-2-pyridinyl)butoxy]-4-fluoropyrrolidin-1-yl]-2-(2-cyclopropyloxyphenyl)acetic acid.

What is the SMILES notation for (2R)-2-[(3S,4R)-3-[4-(5-butyl-6-methyl-2-pyridinyl)butoxy]-4-fluoropyrrolidin-1-yl]-2-(2-cyclopropyloxyphenyl)acetic acid?

The canonical SMILES for (2R)-2-[(3S,4R)-3-[4-(5-butyl-6-methyl-2-pyridinyl)butoxy]-4-fluoropyrrolidin-1-yl]-2-(2-cyclopropyloxyphenyl)acetic acid is CCCCc1ccc(CCCCO[C@H]2CN([C@@H](C(=O)O)c3ccccc3OC3CC3)C[C@H]2F)nc1C.

What is the InChIKey of (2R)-2-[(3S,4R)-3-[4-(5-butyl-6-methyl-2-pyridinyl)butoxy]-4-fluoropyrrolidin-1-yl]-2-(2-cyclopropyloxyphenyl)acetic acid?

The InChIKey is SOPHEAXDFLBUTA-FPNNDXFKSA-N. The full InChI is InChI=1S/C29H39FN2O4/c1-3-4-9-21-13-14-22(31-20(21)2)10-7-8-17-35-27-19-32(18-25(27)30)28(29(33)34)24-11-5-6-12-26(24)36-23-15-16-23/h5-6,11-14,23,25,27-28H,3-4,7-10,15-19H2,1-2H3,(H,33,34)/t25-,27+,28-/m1/s1.

What are the key properties of (2R)-2-[(3S,4R)-3-[4-(5-butyl-6-methyl-2-pyridinyl)butoxy]-4-fluoropyrrolidin-1-yl]-2-(2-cyclopropyloxyphenyl)acetic acid?

(2R)-2-[(3S,4R)-3-[4-(5-butyl-6-methyl-2-pyridinyl)butoxy]-4-fluoropyrrolidin-1-yl]-2-(2-cyclopropyloxyphenyl)acetic acid has a molecular weight of 498.64 g/mol, XLogP of 5.46, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[(3S,4R)-3-[4-(5-butyl-6-methyl-2-pyridinyl)butoxy]-4-fluoropyrrolidin-1-yl]-2-(2-cyclopropyloxyphenyl)acetic acid is sourced from PubChem (CID 163969312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).