(3R)-3-[2-(1,1-difluoroethyl)phenyl]-3-[(3R)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]pyrrolidin-1-yl]prop-1-en-2-ol;(3S)-3-[2-(1,1-difluoroethyl)phenyl]-3-[(3R)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]pyrrolidin-1-yl]prop-1-en-2-ol;(2S)-2-(2-propan-2-ylphenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2R)-2-(2-propan-2-ylphenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid

C110H148F4N12O10 — CID 158137193

About (3R)-3-[2-(1,1-difluoroethyl)phenyl]-3-[(3R)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]pyrrolidin-1-yl]prop-1-en-2-ol;(3S)-3-[2-(1,1-difluoroethyl)phenyl]-3-[(3R)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]pyrrolidin-1-yl]prop-1-en-2-ol;(2S)-2-(2-propan-2-ylphenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2R)-2-(2-propan-2-ylphenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid

(3R)-3-[2-(1,1-difluoroethyl)phenyl]-3-[(3R)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]pyrrolidin-1-yl]prop-1-en-2-ol;(3S)-3-[2-(1,1-difluoroethyl)phenyl]-3-[(3R)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]pyrrolidin-1-yl]prop-1-en-2-ol;(2S)-2-(2-propan-2-ylphenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2R)-2-(2-propan-2-ylphenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid (PubChem CID 158137193) has the molecular formula C110H148F4N12O10 and a molecular weight of 1874.46 g/mol. Its IUPAC name is (3R)-3-[2-(1,1-difluoroethyl)phenyl]-3-[(3R)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]pyrrolidin-1-yl]prop-1-en-2-ol;(3S)-3-[2-(1,1-difluoroethyl)phenyl]-3-[(3R)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]pyrrolidin-1-yl]prop-1-en-2-ol;(2S)-2-(2-propan-2-ylphenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2R)-2-(2-propan-2-ylphenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid.

Molecular Properties

• Compound Name: (3R)-3-[2-(1,1-difluoroethyl)phenyl]-3-[(3R)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]pyrrolidin-1-yl]prop-1-en-2-ol;(3S)-3-[2-(1,1-difluoroethyl)phenyl]-3-[(3R)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]pyrrolidin-1-yl]prop-1-en-2-ol;(2S)-2-(2-propan-2-ylphenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2R)-2-(2-propan-2-ylphenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid
• PubChem CID: 158137193
• Molecular Formula: C110H148F4N12O10
• Molecular Weight: 1874.46 g/mol
• Exact Mass: 1873.14
• IUPAC Name: (3R)-3-[2-(1,1-difluoroethyl)phenyl]-3-[(3R)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]pyrrolidin-1-yl]prop-1-en-2-ol;(3S)-3-[2-(1,1-difluoroethyl)phenyl]-3-[(3R)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]pyrrolidin-1-yl]prop-1-en-2-ol;(2S)-2-(2-propan-2-ylphenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2R)-2-(2-propan-2-ylphenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid
• SMILES: C=C(O)[C@@H](c1ccccc1C(C)(F)F)N1CC[C@@H](OCCCCCc2ccc3c(n2)NCCC3)C1.C=C(O)[C@H](c1ccccc1C(C)(F)F)N1CC[C@@H](OCCCCCc2ccc3c(n2)NCCC3)C1.CC(C)c1ccccc1[C@@H](C(=O)O)N1CC[C@@H](OCCCCc2ccc3c(n2)NCCC3)C1.CC(C)c1ccccc1[C@H](C(=O)O)N1CC[C@@H](OCCCCc2ccc3c(n2)NCCC3)C1
• InChI: InChI=1S/2C28H37F2N3O2.2C27H37N3O3/c2*1-20(34)26(24-11-5-6-12-25(24)28(2,29)30)33-17-15-23(19-33)35-18-7-3-4-10-22-14-13-21-9-8-16-31-27(21)32-22;2*1-19(2)23-10-3-4-11-24(23)25(27(31)32)30-16-14-22(18-30)33-17-6-5-9-21-13-12-20-8-7-15-28-26(20)29-21/h2*5-6,11-14,23,26,34H,1,3-4,7-10,15-19H2,2H3,(H,31,32);2*3-4,10-13,19,22,25H,5-9,14-18H2,1-2H3,(H,28,29)(H,31,32)/t23-,26+;23-,26-;22-,25+;22-,25-/m1111/s1
• InChIKey: FTMFVRXMDFGMBU-JUDZWMCFSA-N
• XLogP: 21.94
• TPSA: 264.62 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 20
• Rotatable Bonds: 42
• Heavy Atoms: 136
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1874.46
LogP ≤ 5	21.94
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	20

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 (3R)-3-[2-(1,1-difluoroethyl)phenyl]-3-[(3R)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]pyrrolidin-1-yl]prop-1-en-2-ol;(3S)-3-[2-(1,1-difluoroethyl)phenyl]-3-[(3R)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]pyrrolidin-1-yl]prop-1-en-2-ol;(2S)-2-(2-propan-2-ylphenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2R)-2-(2-propan-2-ylphenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid?

The IUPAC name of (3R)-3-[2-(1,1-difluoroethyl)phenyl]-3-[(3R)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]pyrrolidin-1-yl]prop-1-en-2-ol;(3S)-3-[2-(1,1-difluoroethyl)phenyl]-3-[(3R)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]pyrrolidin-1-yl]prop-1-en-2-ol;(2S)-2-(2-propan-2-ylphenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2R)-2-(2-propan-2-ylphenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid (CID 158137193) is (3R)-3-[2-(1,1-difluoroethyl)phenyl]-3-[(3R)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]pyrrolidin-1-yl]prop-1-en-2-ol;(3S)-3-[2-(1,1-difluoroethyl)phenyl]-3-[(3R)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]pyrrolidin-1-yl]prop-1-en-2-ol;(2S)-2-(2-propan-2-ylphenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2R)-2-(2-propan-2-ylphenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid.

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

The canonical SMILES for (3R)-3-[2-(1,1-difluoroethyl)phenyl]-3-[(3R)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]pyrrolidin-1-yl]prop-1-en-2-ol;(3S)-3-[2-(1,1-difluoroethyl)phenyl]-3-[(3R)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]pyrrolidin-1-yl]prop-1-en-2-ol;(2S)-2-(2-propan-2-ylphenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2R)-2-(2-propan-2-ylphenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid is C=C(O)[C@@H](c1ccccc1C(C)(F)F)N1CC[C@@H](OCCCCCc2ccc3c(n2)NCCC3)C1.C=C(O)[C@H](c1ccccc1C(C)(F)F)N1CC[C@@H](OCCCCCc2ccc3c(n2)NCCC3)C1.CC(C)c1ccccc1[C@@H](C(=O)O)N1CC[C@@H](OCCCCc2ccc3c(n2)NCCC3)C1.CC(C)c1ccccc1[C@H](C(=O)O)N1CC[C@@H](OCCCCc2ccc3c(n2)NCCC3)C1.

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

The InChIKey is FTMFVRXMDFGMBU-JUDZWMCFSA-N. The full InChI is InChI=1S/2C28H37F2N3O2.2C27H37N3O3/c2*1-20(34)26(24-11-5-6-12-25(24)28(2,29)30)33-17-15-23(19-33)35-18-7-3-4-10-22-14-13-21-9-8-16-31-27(21)32-22;2*1-19(2)23-10-3-4-11-24(23)25(27(31)32)30-16-14-22(18-30)33-17-6-5-9-21-13-12-20-8-7-15-28-26(20)29-21/h2*5-6,11-14,23,26,34H,1,3-4,7-10,15-19H2,2H3,(H,31,32);2*3-4,10-13,19,22,25H,5-9,14-18H2,1-2H3,(H,28,29)(H,31,32)/t23-,26+;23-,26-;22-,25+;22-,25-/m1111/s1.

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

(3R)-3-[2-(1,1-difluoroethyl)phenyl]-3-[(3R)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]pyrrolidin-1-yl]prop-1-en-2-ol;(3S)-3-[2-(1,1-difluoroethyl)phenyl]-3-[(3R)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]pyrrolidin-1-yl]prop-1-en-2-ol;(2S)-2-(2-propan-2-ylphenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2R)-2-(2-propan-2-ylphenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid has a molecular weight of 1874.46 g/mol, XLogP of 21.94, 42 rotatable bonds, 8 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[2-(1,1-difluoroethyl)phenyl]-3-[(3R)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]pyrrolidin-1-yl]prop-1-en-2-ol;(3S)-3-[2-(1,1-difluoroethyl)phenyl]-3-[(3R)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]pyrrolidin-1-yl]prop-1-en-2-ol;(2S)-2-(2-propan-2-ylphenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2R)-2-(2-propan-2-ylphenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid is sourced from PubChem (CID 158137193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).