1-[5-fluoro-2-[[(3R)-oxolan-3-yl]oxymethyl]phenyl]-1-[(3R)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]propan-2-one;bis((2R)-2-[(3R)-3-[4-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]-2-[2-[(2-methylpropan-2-yl)oxymethyl]phenyl]acetic acid);(2S)-2-[(3R)-3-[4-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]-2-[2-[(2-methylpropan-2-yl)oxymethyl]phenyl]acetic acid

C121H171FN12O18 — CID 163797879

About 1-[5-fluoro-2-[[(3R)-oxolan-3-yl]oxymethyl]phenyl]-1-[(3R)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]propan-2-one;bis((2R)-2-[(3R)-3-[4-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]-2-[2-[(2-methylpropan-2-yl)oxymethyl]phenyl]acetic acid);(2S)-2-[(3R)-3-[4-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]-2-[2-[(2-methylpropan-2-yl)oxymethyl]phenyl]acetic acid

1-[5-fluoro-2-[[(3R)-oxolan-3-yl]oxymethyl]phenyl]-1-[(3R)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]propan-2-one;bis((2R)-2-[(3R)-3-[4-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]-2-[2-[(2-methylpropan-2-yl)oxymethyl]phenyl]acetic acid);(2S)-2-[(3R)-3-[4-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]-2-[2-[(2-methylpropan-2-yl)oxymethyl]phenyl]acetic acid (PubChem CID 163797879) has the molecular formula C121H171FN12O18 and a molecular weight of 2100.76 g/mol. Its IUPAC name is 1-[5-fluoro-2-[[(3R)-oxolan-3-yl]oxymethyl]phenyl]-1-[(3R)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]propan-2-one;bis((2R)-2-[(3R)-3-[4-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]-2-[2-[(2-methylpropan-2-yl)oxymethyl]phenyl]acetic acid);(2S)-2-[(3R)-3-[4-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]-2-[2-[(2-methylpropan-2-yl)oxymethyl]phenyl]acetic acid.

Molecular Properties

• Compound Name: 1-[5-fluoro-2-[[(3R)-oxolan-3-yl]oxymethyl]phenyl]-1-[(3R)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]propan-2-one;bis((2R)-2-[(3R)-3-[4-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]-2-[2-[(2-methylpropan-2-yl)oxymethyl]phenyl]acetic acid);(2S)-2-[(3R)-3-[4-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]-2-[2-[(2-methylpropan-2-yl)oxymethyl]phenyl]acetic acid
• PubChem CID: 163797879
• Molecular Formula: C121H171FN12O18
• Molecular Weight: 2100.76 g/mol
• Exact Mass: 2099.28
• IUPAC Name: 1-[5-fluoro-2-[[(3R)-oxolan-3-yl]oxymethyl]phenyl]-1-[(3R)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]propan-2-one;bis((2R)-2-[(3R)-3-[4-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]-2-[2-[(2-methylpropan-2-yl)oxymethyl]phenyl]acetic acid);(2S)-2-[(3R)-3-[4-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]-2-[2-[(2-methylpropan-2-yl)oxymethyl]phenyl]acetic acid
• SMILES: CC(=O)C(c1cc(F)ccc1CO[C@@H]1CCOC1)N1CC[C@@H](CCCCCc2ccc3c(n2)NCCC3)C1.COc1cc(CCCCO[C@@H]2CCN([C@@H](C(=O)O)c3ccccc3COC(C)(C)C)C2)nc2c1CCCN2.COc1cc(CCCCO[C@@H]2CCN([C@@H](C(=O)O)c3ccccc3COC(C)(C)C)C2)nc2c1CCCN2.COc1cc(CCCCO[C@@H]2CCN([C@H](C(=O)O)c3ccccc3COC(C)(C)C)C2)nc2c1CCCN2
• InChI: InChI=1S/C31H42FN3O3.3C30H43N3O5/c1-22(36)30(29-18-26(32)11-9-25(29)20-38-28-14-17-37-21-28)35-16-13-23(19-35)6-3-2-4-8-27-12-10-24-7-5-15-33-31(24)34-27;3*1-30(2,3)38-20-21-10-5-6-12-24(21)27(29(34)35)33-16-14-23(19-33)37-17-8-7-11-22-18-26(36-4)25-13-9-15-31-28(25)32-22/h9-12,18,23,28,30H,2-8,13-17,19-21H2,1H3,(H,33,34);3*5-6,10,12,18,23,27H,7-9,11,13-17,19-20H2,1-4H3,(H,31,32)(H,34,35)/t23-,28-,30?;23-,27+;2*23-,27-/m1111/s1
• InChIKey: NCKCFQFZEVXJLN-HPEIYBJESA-N
• XLogP: 20.65
• TPSA: 343.14 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 27
• Rotatable Bonds: 48
• Heavy Atoms: 152
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2100.76
LogP ≤ 5	20.65
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[5-fluoro-2-[[(3R)-oxolan-3-yl]oxymethyl]phenyl]-1-[(3R)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]propan-2-one;bis((2R)-2-[(3R)-3-[4-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]-2-[2-[(2-methylpropan-2-yl)oxymethyl]phenyl]acetic acid);(2S)-2-[(3R)-3-[4-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]-2-[2-[(2-methylpropan-2-yl)oxymethyl]phenyl]acetic acid?

The IUPAC name of 1-[5-fluoro-2-[[(3R)-oxolan-3-yl]oxymethyl]phenyl]-1-[(3R)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]propan-2-one;bis((2R)-2-[(3R)-3-[4-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]-2-[2-[(2-methylpropan-2-yl)oxymethyl]phenyl]acetic acid);(2S)-2-[(3R)-3-[4-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]-2-[2-[(2-methylpropan-2-yl)oxymethyl]phenyl]acetic acid (CID 163797879) is 1-[5-fluoro-2-[[(3R)-oxolan-3-yl]oxymethyl]phenyl]-1-[(3R)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]propan-2-one;bis((2R)-2-[(3R)-3-[4-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]-2-[2-[(2-methylpropan-2-yl)oxymethyl]phenyl]acetic acid);(2S)-2-[(3R)-3-[4-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]-2-[2-[(2-methylpropan-2-yl)oxymethyl]phenyl]acetic acid.

What is the SMILES notation for 1-[5-fluoro-2-[[(3R)-oxolan-3-yl]oxymethyl]phenyl]-1-[(3R)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]propan-2-one;bis((2R)-2-[(3R)-3-[4-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]-2-[2-[(2-methylpropan-2-yl)oxymethyl]phenyl]acetic acid);(2S)-2-[(3R)-3-[4-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]-2-[2-[(2-methylpropan-2-yl)oxymethyl]phenyl]acetic acid?

The canonical SMILES for 1-[5-fluoro-2-[[(3R)-oxolan-3-yl]oxymethyl]phenyl]-1-[(3R)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]propan-2-one;bis((2R)-2-[(3R)-3-[4-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]-2-[2-[(2-methylpropan-2-yl)oxymethyl]phenyl]acetic acid);(2S)-2-[(3R)-3-[4-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]-2-[2-[(2-methylpropan-2-yl)oxymethyl]phenyl]acetic acid is CC(=O)C(c1cc(F)ccc1CO[C@@H]1CCOC1)N1CC[C@@H](CCCCCc2ccc3c(n2)NCCC3)C1.COc1cc(CCCCO[C@@H]2CCN([C@@H](C(=O)O)c3ccccc3COC(C)(C)C)C2)nc2c1CCCN2.COc1cc(CCCCO[C@@H]2CCN([C@@H](C(=O)O)c3ccccc3COC(C)(C)C)C2)nc2c1CCCN2.COc1cc(CCCCO[C@@H]2CCN([C@H](C(=O)O)c3ccccc3COC(C)(C)C)C2)nc2c1CCCN2.

What is the InChIKey of 1-[5-fluoro-2-[[(3R)-oxolan-3-yl]oxymethyl]phenyl]-1-[(3R)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]propan-2-one;bis((2R)-2-[(3R)-3-[4-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]-2-[2-[(2-methylpropan-2-yl)oxymethyl]phenyl]acetic acid);(2S)-2-[(3R)-3-[4-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]-2-[2-[(2-methylpropan-2-yl)oxymethyl]phenyl]acetic acid?

The InChIKey is NCKCFQFZEVXJLN-HPEIYBJESA-N. The full InChI is InChI=1S/C31H42FN3O3.3C30H43N3O5/c1-22(36)30(29-18-26(32)11-9-25(29)20-38-28-14-17-37-21-28)35-16-13-23(19-35)6-3-2-4-8-27-12-10-24-7-5-15-33-31(24)34-27;3*1-30(2,3)38-20-21-10-5-6-12-24(21)27(29(34)35)33-16-14-23(19-33)37-17-8-7-11-22-18-26(36-4)25-13-9-15-31-28(25)32-22/h9-12,18,23,28,30H,2-8,13-17,19-21H2,1H3,(H,33,34);3*5-6,10,12,18,23,27H,7-9,11,13-17,19-20H2,1-4H3,(H,31,32)(H,34,35)/t23-,28-,30?;23-,27+;2*23-,27-/m1111/s1.

What are the key properties of 1-[5-fluoro-2-[[(3R)-oxolan-3-yl]oxymethyl]phenyl]-1-[(3R)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]propan-2-one;bis((2R)-2-[(3R)-3-[4-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]-2-[2-[(2-methylpropan-2-yl)oxymethyl]phenyl]acetic acid);(2S)-2-[(3R)-3-[4-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]-2-[2-[(2-methylpropan-2-yl)oxymethyl]phenyl]acetic acid?

1-[5-fluoro-2-[[(3R)-oxolan-3-yl]oxymethyl]phenyl]-1-[(3R)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]propan-2-one;bis((2R)-2-[(3R)-3-[4-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]-2-[2-[(2-methylpropan-2-yl)oxymethyl]phenyl]acetic acid);(2S)-2-[(3R)-3-[4-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]-2-[2-[(2-methylpropan-2-yl)oxymethyl]phenyl]acetic acid has a molecular weight of 2100.76 g/mol, XLogP of 20.65, 48 rotatable bonds, 7 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-fluoro-2-[[(3R)-oxolan-3-yl]oxymethyl]phenyl]-1-[(3R)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]propan-2-one;bis((2R)-2-[(3R)-3-[4-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]-2-[2-[(2-methylpropan-2-yl)oxymethyl]phenyl]acetic acid);(2S)-2-[(3R)-3-[4-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]-2-[2-[(2-methylpropan-2-yl)oxymethyl]phenyl]acetic acid is sourced from PubChem (CID 163797879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).