1-(2-cyclopropyloxy-5-fluorophenyl)-1-[(3R)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]propan-2-one;1-[5-fluoro-2-(2-methoxyethoxy)phenyl]-1-[(3R)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]propan-2-one;(2S)-2-[2-(2-methoxyethoxy)phenyl]-2-[(3R)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]acetic acid

C86H117F2N9O9 — CID 157389394

About 1-(2-cyclopropyloxy-5-fluorophenyl)-1-[(3R)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]propan-2-one;1-[5-fluoro-2-(2-methoxyethoxy)phenyl]-1-[(3R)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]propan-2-one;(2S)-2-[2-(2-methoxyethoxy)phenyl]-2-[(3R)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]acetic acid

1-(2-cyclopropyloxy-5-fluorophenyl)-1-[(3R)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]propan-2-one;1-[5-fluoro-2-(2-methoxyethoxy)phenyl]-1-[(3R)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]propan-2-one;(2S)-2-[2-(2-methoxyethoxy)phenyl]-2-[(3R)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]acetic acid (PubChem CID 157389394) has the molecular formula C86H117F2N9O9 and a molecular weight of 1458.93 g/mol. Its IUPAC name is 1-(2-cyclopropyloxy-5-fluorophenyl)-1-[(3R)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]propan-2-one;1-[5-fluoro-2-(2-methoxyethoxy)phenyl]-1-[(3R)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]propan-2-one;(2S)-2-[2-(2-methoxyethoxy)phenyl]-2-[(3R)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]acetic acid.

Molecular Properties

• Compound Name: 1-(2-cyclopropyloxy-5-fluorophenyl)-1-[(3R)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]propan-2-one;1-[5-fluoro-2-(2-methoxyethoxy)phenyl]-1-[(3R)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]propan-2-one;(2S)-2-[2-(2-methoxyethoxy)phenyl]-2-[(3R)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]acetic acid
• PubChem CID: 157389394
• Molecular Formula: C86H117F2N9O9
• Molecular Weight: 1458.93 g/mol
• Exact Mass: 1457.89
• IUPAC Name: 1-(2-cyclopropyloxy-5-fluorophenyl)-1-[(3R)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]propan-2-one;1-[5-fluoro-2-(2-methoxyethoxy)phenyl]-1-[(3R)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]propan-2-one;(2S)-2-[2-(2-methoxyethoxy)phenyl]-2-[(3R)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]acetic acid
• SMILES: CC(=O)C(c1cc(F)ccc1OC1CC1)N1CC[C@@H](CCCCCc2ccc3c(n2)NCCC3)C1.COCCOc1ccc(F)cc1C(C(C)=O)N1CC[C@@H](CCCCCc2ccc3c(n2)NCCC3)C1.COCCOc1ccccc1[C@@H](C(=O)O)N1CC[C@@H](CCCCCc2ccc3c(n2)NCCC3)C1
• InChI: InChI=1S/C29H40FN3O3.C29H38FN3O2.C28H39N3O4/c1-21(34)28(26-19-24(30)11-13-27(26)36-18-17-35-2)33-16-14-22(20-33)7-4-3-5-9-25-12-10-23-8-6-15-31-29(23)32-25;1-20(34)28(26-18-23(30)10-14-27(26)35-25-12-13-25)33-17-15-21(19-33)6-3-2-4-8-24-11-9-22-7-5-16-31-29(22)32-24;1-34-18-19-35-25-12-6-5-11-24(25)26(28(32)33)31-17-15-21(20-31)8-3-2-4-10-23-14-13-22-9-7-16-29-27(22)30-23/h10-13,19,22,28H,3-9,14-18,20H2,1-2H3,(H,31,32);9-11,14,18,21,25,28H,2-8,12-13,15-17,19H2,1H3,(H,31,32);5-6,11-14,21,26H,2-4,7-10,15-20H2,1H3,(H,29,30)(H,32,33)/t22-,28?;21-,28?;21-,26+/m111/s1
• InChIKey: BLUYZSOSFJGTSJ-DVVFZCKXSA-N
• XLogP: 15.95
• TPSA: 202.07 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 37
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1458.93
LogP ≤ 5	15.95
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(2-cyclopropyloxy-5-fluorophenyl)-1-[(3R)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]propan-2-one;1-[5-fluoro-2-(2-methoxyethoxy)phenyl]-1-[(3R)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]propan-2-one;(2S)-2-[2-(2-methoxyethoxy)phenyl]-2-[(3R)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]acetic acid?

The IUPAC name of 1-(2-cyclopropyloxy-5-fluorophenyl)-1-[(3R)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]propan-2-one;1-[5-fluoro-2-(2-methoxyethoxy)phenyl]-1-[(3R)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]propan-2-one;(2S)-2-[2-(2-methoxyethoxy)phenyl]-2-[(3R)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]acetic acid (CID 157389394) is 1-(2-cyclopropyloxy-5-fluorophenyl)-1-[(3R)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]propan-2-one;1-[5-fluoro-2-(2-methoxyethoxy)phenyl]-1-[(3R)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]propan-2-one;(2S)-2-[2-(2-methoxyethoxy)phenyl]-2-[(3R)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]acetic acid.

What is the SMILES notation for 1-(2-cyclopropyloxy-5-fluorophenyl)-1-[(3R)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]propan-2-one;1-[5-fluoro-2-(2-methoxyethoxy)phenyl]-1-[(3R)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]propan-2-one;(2S)-2-[2-(2-methoxyethoxy)phenyl]-2-[(3R)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]acetic acid?

The canonical SMILES for 1-(2-cyclopropyloxy-5-fluorophenyl)-1-[(3R)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]propan-2-one;1-[5-fluoro-2-(2-methoxyethoxy)phenyl]-1-[(3R)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]propan-2-one;(2S)-2-[2-(2-methoxyethoxy)phenyl]-2-[(3R)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]acetic acid is CC(=O)C(c1cc(F)ccc1OC1CC1)N1CC[C@@H](CCCCCc2ccc3c(n2)NCCC3)C1.COCCOc1ccc(F)cc1C(C(C)=O)N1CC[C@@H](CCCCCc2ccc3c(n2)NCCC3)C1.COCCOc1ccccc1[C@@H](C(=O)O)N1CC[C@@H](CCCCCc2ccc3c(n2)NCCC3)C1.

What is the InChIKey of 1-(2-cyclopropyloxy-5-fluorophenyl)-1-[(3R)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]propan-2-one;1-[5-fluoro-2-(2-methoxyethoxy)phenyl]-1-[(3R)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]propan-2-one;(2S)-2-[2-(2-methoxyethoxy)phenyl]-2-[(3R)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]acetic acid?

The InChIKey is BLUYZSOSFJGTSJ-DVVFZCKXSA-N. The full InChI is InChI=1S/C29H40FN3O3.C29H38FN3O2.C28H39N3O4/c1-21(34)28(26-19-24(30)11-13-27(26)36-18-17-35-2)33-16-14-22(20-33)7-4-3-5-9-25-12-10-23-8-6-15-31-29(23)32-25;1-20(34)28(26-18-23(30)10-14-27(26)35-25-12-13-25)33-17-15-21(19-33)6-3-2-4-8-24-11-9-22-7-5-16-31-29(22)32-24;1-34-18-19-35-25-12-6-5-11-24(25)26(28(32)33)31-17-15-21(20-31)8-3-2-4-10-23-14-13-22-9-7-16-29-27(22)30-23/h10-13,19,22,28H,3-9,14-18,20H2,1-2H3,(H,31,32);9-11,14,18,21,25,28H,2-8,12-13,15-17,19H2,1H3,(H,31,32);5-6,11-14,21,26H,2-4,7-10,15-20H2,1H3,(H,29,30)(H,32,33)/t22-,28?;21-,28?;21-,26+/m111/s1.

What are the key properties of 1-(2-cyclopropyloxy-5-fluorophenyl)-1-[(3R)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]propan-2-one;1-[5-fluoro-2-(2-methoxyethoxy)phenyl]-1-[(3R)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]propan-2-one;(2S)-2-[2-(2-methoxyethoxy)phenyl]-2-[(3R)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]acetic acid?

1-(2-cyclopropyloxy-5-fluorophenyl)-1-[(3R)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]propan-2-one;1-[5-fluoro-2-(2-methoxyethoxy)phenyl]-1-[(3R)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]propan-2-one;(2S)-2-[2-(2-methoxyethoxy)phenyl]-2-[(3R)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]acetic acid has a molecular weight of 1458.93 g/mol, XLogP of 15.95, 37 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-cyclopropyloxy-5-fluorophenyl)-1-[(3R)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]propan-2-one;1-[5-fluoro-2-(2-methoxyethoxy)phenyl]-1-[(3R)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]propan-2-one;(2S)-2-[2-(2-methoxyethoxy)phenyl]-2-[(3R)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]acetic acid is sourced from PubChem (CID 157389394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).