2-[3-fluoro-2-[[(3R)-oxolan-3-yl]oxymethyl]phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;methane;(3S)-3-[2-[(1S)-1-propan-2-yloxyethyl]phenyl]-3-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]prop-1-en-2-ol;(3R)-3-[2-[(1S)-1-propan-2-yloxyethyl]phenyl]-3-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]prop-1-en-2-ol

C90H128FN9O11 — CID 159561837

About 2-[3-fluoro-2-[[(3R)-oxolan-3-yl]oxymethyl]phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;methane;(3S)-3-[2-[(1S)-1-propan-2-yloxyethyl]phenyl]-3-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]prop-1-en-2-ol;(3R)-3-[2-[(1S)-1-propan-2-yloxyethyl]phenyl]-3-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]prop-1-en-2-ol

2-[3-fluoro-2-[[(3R)-oxolan-3-yl]oxymethyl]phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;methane;(3S)-3-[2-[(1S)-1-propan-2-yloxyethyl]phenyl]-3-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]prop-1-en-2-ol;(3R)-3-[2-[(1S)-1-propan-2-yloxyethyl]phenyl]-3-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]prop-1-en-2-ol (PubChem CID 159561837) has the molecular formula C90H128FN9O11 and a molecular weight of 1531.06 g/mol. Its IUPAC name is 2-[3-fluoro-2-[[(3R)-oxolan-3-yl]oxymethyl]phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;methane;(3S)-3-[2-[(1S)-1-propan-2-yloxyethyl]phenyl]-3-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]prop-1-en-2-ol;(3R)-3-[2-[(1S)-1-propan-2-yloxyethyl]phenyl]-3-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]prop-1-en-2-ol.

Molecular Properties

• Compound Name: 2-[3-fluoro-2-[[(3R)-oxolan-3-yl]oxymethyl]phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;methane;(3S)-3-[2-[(1S)-1-propan-2-yloxyethyl]phenyl]-3-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]prop-1-en-2-ol;(3R)-3-[2-[(1S)-1-propan-2-yloxyethyl]phenyl]-3-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]prop-1-en-2-ol
• PubChem CID: 159561837
• Molecular Formula: C90H128FN9O11
• Molecular Weight: 1531.06 g/mol
• Exact Mass: 1529.97
• IUPAC Name: 2-[3-fluoro-2-[[(3R)-oxolan-3-yl]oxymethyl]phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;methane;(3S)-3-[2-[(1S)-1-propan-2-yloxyethyl]phenyl]-3-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]prop-1-en-2-ol;(3R)-3-[2-[(1S)-1-propan-2-yloxyethyl]phenyl]-3-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]prop-1-en-2-ol
• SMILES: C.C=C(O)[C@@H](c1ccccc1[C@H](C)OC(C)C)N1CC[C@@H](OCCCCc2ccc3c(n2)NCCC3)C1.C=C(O)[C@H](c1ccccc1[C@H](C)OC(C)C)N1CC[C@@H](OCCCCc2ccc3c(n2)NCCC3)C1.O=C(O)C(c1cccc(F)c1CO[C@@H]1CCOC1)N1CC[C@@H](OCCCCc2ccc3c(n2)NCCC3)C1
• InChI: InChI=1S/2C30H43N3O3.C29H38FN3O5.CH4/c2*1-21(2)36-23(4)27-12-5-6-13-28(27)29(22(3)34)33-18-16-26(20-33)35-19-8-7-11-25-15-14-24-10-9-17-31-30(24)32-25;30-26-8-3-7-24(25(26)19-38-23-12-16-36-18-23)27(29(34)35)33-14-11-22(17-33)37-15-2-1-6-21-10-9-20-5-4-13-31-28(20)32-21;/h2*5-6,12-15,21,23,26,29,34H,3,7-11,16-20H2,1-2,4H3,(H,31,32);3,7-10,22-23,27H,1-2,4-6,11-19H2,(H,31,32)(H,34,35);1H4/t23-,26+,29+;23-,26+,29-;22-,23-,27?;/m001./s1
• InChIKey: MGSKGHURYRPIBW-ZEIBTMFLSA-N
• XLogP: 17.06
• TPSA: 226.85 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 19
• Rotatable Bonds: 36
• Heavy Atoms: 111
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1531.06
LogP ≤ 5	17.06
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-fluoro-2-[[(3R)-oxolan-3-yl]oxymethyl]phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;methane;(3S)-3-[2-[(1S)-1-propan-2-yloxyethyl]phenyl]-3-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]prop-1-en-2-ol;(3R)-3-[2-[(1S)-1-propan-2-yloxyethyl]phenyl]-3-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]prop-1-en-2-ol?

The IUPAC name of 2-[3-fluoro-2-[[(3R)-oxolan-3-yl]oxymethyl]phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;methane;(3S)-3-[2-[(1S)-1-propan-2-yloxyethyl]phenyl]-3-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]prop-1-en-2-ol;(3R)-3-[2-[(1S)-1-propan-2-yloxyethyl]phenyl]-3-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]prop-1-en-2-ol (CID 159561837) is 2-[3-fluoro-2-[[(3R)-oxolan-3-yl]oxymethyl]phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;methane;(3S)-3-[2-[(1S)-1-propan-2-yloxyethyl]phenyl]-3-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]prop-1-en-2-ol;(3R)-3-[2-[(1S)-1-propan-2-yloxyethyl]phenyl]-3-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]prop-1-en-2-ol.

What is the SMILES notation for 2-[3-fluoro-2-[[(3R)-oxolan-3-yl]oxymethyl]phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;methane;(3S)-3-[2-[(1S)-1-propan-2-yloxyethyl]phenyl]-3-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]prop-1-en-2-ol;(3R)-3-[2-[(1S)-1-propan-2-yloxyethyl]phenyl]-3-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]prop-1-en-2-ol?

The canonical SMILES for 2-[3-fluoro-2-[[(3R)-oxolan-3-yl]oxymethyl]phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;methane;(3S)-3-[2-[(1S)-1-propan-2-yloxyethyl]phenyl]-3-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]prop-1-en-2-ol;(3R)-3-[2-[(1S)-1-propan-2-yloxyethyl]phenyl]-3-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]prop-1-en-2-ol is C.C=C(O)[C@@H](c1ccccc1[C@H](C)OC(C)C)N1CC[C@@H](OCCCCc2ccc3c(n2)NCCC3)C1.C=C(O)[C@H](c1ccccc1[C@H](C)OC(C)C)N1CC[C@@H](OCCCCc2ccc3c(n2)NCCC3)C1.O=C(O)C(c1cccc(F)c1CO[C@@H]1CCOC1)N1CC[C@@H](OCCCCc2ccc3c(n2)NCCC3)C1.

What is the InChIKey of 2-[3-fluoro-2-[[(3R)-oxolan-3-yl]oxymethyl]phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;methane;(3S)-3-[2-[(1S)-1-propan-2-yloxyethyl]phenyl]-3-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]prop-1-en-2-ol;(3R)-3-[2-[(1S)-1-propan-2-yloxyethyl]phenyl]-3-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]prop-1-en-2-ol?

The InChIKey is MGSKGHURYRPIBW-ZEIBTMFLSA-N. The full InChI is InChI=1S/2C30H43N3O3.C29H38FN3O5.CH4/c2*1-21(2)36-23(4)27-12-5-6-13-28(27)29(22(3)34)33-18-16-26(20-33)35-19-8-7-11-25-15-14-24-10-9-17-31-30(24)32-25;30-26-8-3-7-24(25(26)19-38-23-12-16-36-18-23)27(29(34)35)33-14-11-22(17-33)37-15-2-1-6-21-10-9-20-5-4-13-31-28(20)32-21;/h2*5-6,12-15,21,23,26,29,34H,3,7-11,16-20H2,1-2,4H3,(H,31,32);3,7-10,22-23,27H,1-2,4-6,11-19H2,(H,31,32)(H,34,35);1H4/t23-,26+,29+;23-,26+,29-;22-,23-,27?;/m001./s1.

What are the key properties of 2-[3-fluoro-2-[[(3R)-oxolan-3-yl]oxymethyl]phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;methane;(3S)-3-[2-[(1S)-1-propan-2-yloxyethyl]phenyl]-3-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]prop-1-en-2-ol;(3R)-3-[2-[(1S)-1-propan-2-yloxyethyl]phenyl]-3-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]prop-1-en-2-ol?

2-[3-fluoro-2-[[(3R)-oxolan-3-yl]oxymethyl]phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;methane;(3S)-3-[2-[(1S)-1-propan-2-yloxyethyl]phenyl]-3-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]prop-1-en-2-ol;(3R)-3-[2-[(1S)-1-propan-2-yloxyethyl]phenyl]-3-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]prop-1-en-2-ol has a molecular weight of 1531.06 g/mol, XLogP of 17.06, 36 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-fluoro-2-[[(3R)-oxolan-3-yl]oxymethyl]phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;methane;(3S)-3-[2-[(1S)-1-propan-2-yloxyethyl]phenyl]-3-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]prop-1-en-2-ol;(3R)-3-[2-[(1S)-1-propan-2-yloxyethyl]phenyl]-3-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]prop-1-en-2-ol is sourced from PubChem (CID 159561837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).