bis((2R)-2-[2-(2,2-difluorospiro[3.5]nonan-7-yl)-5-methylphenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid);(2S)-2-[2-(2,2-difluorospiro[3.5]nonan-7-yl)-5-methylphenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;methane

C103H139F6N9O9 — CID 160535295

About bis((2R)-2-[2-(2,2-difluorospiro[3.5]nonan-7-yl)-5-methylphenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid);(2S)-2-[2-(2,2-difluorospiro[3.5]nonan-7-yl)-5-methylphenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;methane

bis((2R)-2-[2-(2,2-difluorospiro[3.5]nonan-7-yl)-5-methylphenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid);(2S)-2-[2-(2,2-difluorospiro[3.5]nonan-7-yl)-5-methylphenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;methane (PubChem CID 160535295) has the molecular formula C103H139F6N9O9 and a molecular weight of 1761.29 g/mol. Its IUPAC name is bis((2R)-2-[2-(2,2-difluorospiro[3.5]nonan-7-yl)-5-methylphenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid);(2S)-2-[2-(2,2-difluorospiro[3.5]nonan-7-yl)-5-methylphenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;methane.

Molecular Properties

• Compound Name: bis((2R)-2-[2-(2,2-difluorospiro[3.5]nonan-7-yl)-5-methylphenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid);(2S)-2-[2-(2,2-difluorospiro[3.5]nonan-7-yl)-5-methylphenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;methane
• PubChem CID: 160535295
• Molecular Formula: C103H139F6N9O9
• Molecular Weight: 1761.29 g/mol
• Exact Mass: 1760.06
• IUPAC Name: bis((2R)-2-[2-(2,2-difluorospiro[3.5]nonan-7-yl)-5-methylphenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid);(2S)-2-[2-(2,2-difluorospiro[3.5]nonan-7-yl)-5-methylphenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;methane
• SMILES: C.Cc1ccc(C2CCC3(CC2)CC(F)(F)C3)c([C@@H](C(=O)O)N2CC[C@@H](OCCCCc3ccc4c(n3)NCCC4)C2)c1.Cc1ccc(C2CCC3(CC2)CC(F)(F)C3)c([C@H](C(=O)O)N2CC[C@@H](OCCCCc3ccc4c(n3)NCCC4)C2)c1.Cc1ccc(C2CCC3(CC2)CC(F)(F)C3)c([C@H](C(=O)O)N2CC[C@@H](OCCCCc3ccc4c(n3)NCCC4)C2)c1
• InChI: InChI=1S/3C34H45F2N3O3.CH4/c3*1-23-7-10-28(24-11-14-33(15-12-24)21-34(35,36)22-33)29(19-23)30(32(40)41)39-17-13-27(20-39)42-18-3-2-6-26-9-8-25-5-4-16-37-31(25)38-26;/h3*7-10,19,24,27,30H,2-6,11-18,20-22H2,1H3,(H,37,38)(H,40,41);1H4/t27-,30+;2*27-,30-;/m111./s1
• InChIKey: QWBOZDIXAZMQBW-QYFUWNGASA-N
• XLogP: 21.82
• TPSA: 224.07 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 30
• Heavy Atoms: 127
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1761.29
LogP ≤ 5	21.82
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis((2R)-2-[2-(2,2-difluorospiro[3.5]nonan-7-yl)-5-methylphenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid);(2S)-2-[2-(2,2-difluorospiro[3.5]nonan-7-yl)-5-methylphenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;methane?

The IUPAC name of bis((2R)-2-[2-(2,2-difluorospiro[3.5]nonan-7-yl)-5-methylphenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid);(2S)-2-[2-(2,2-difluorospiro[3.5]nonan-7-yl)-5-methylphenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;methane (CID 160535295) is bis((2R)-2-[2-(2,2-difluorospiro[3.5]nonan-7-yl)-5-methylphenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid);(2S)-2-[2-(2,2-difluorospiro[3.5]nonan-7-yl)-5-methylphenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;methane.

What is the SMILES notation for bis((2R)-2-[2-(2,2-difluorospiro[3.5]nonan-7-yl)-5-methylphenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid);(2S)-2-[2-(2,2-difluorospiro[3.5]nonan-7-yl)-5-methylphenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;methane?

The canonical SMILES for bis((2R)-2-[2-(2,2-difluorospiro[3.5]nonan-7-yl)-5-methylphenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid);(2S)-2-[2-(2,2-difluorospiro[3.5]nonan-7-yl)-5-methylphenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;methane is C.Cc1ccc(C2CCC3(CC2)CC(F)(F)C3)c([C@@H](C(=O)O)N2CC[C@@H](OCCCCc3ccc4c(n3)NCCC4)C2)c1.Cc1ccc(C2CCC3(CC2)CC(F)(F)C3)c([C@H](C(=O)O)N2CC[C@@H](OCCCCc3ccc4c(n3)NCCC4)C2)c1.Cc1ccc(C2CCC3(CC2)CC(F)(F)C3)c([C@H](C(=O)O)N2CC[C@@H](OCCCCc3ccc4c(n3)NCCC4)C2)c1.

What is the InChIKey of bis((2R)-2-[2-(2,2-difluorospiro[3.5]nonan-7-yl)-5-methylphenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid);(2S)-2-[2-(2,2-difluorospiro[3.5]nonan-7-yl)-5-methylphenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;methane?

The InChIKey is QWBOZDIXAZMQBW-QYFUWNGASA-N. The full InChI is InChI=1S/3C34H45F2N3O3.CH4/c3*1-23-7-10-28(24-11-14-33(15-12-24)21-34(35,36)22-33)29(19-23)30(32(40)41)39-17-13-27(20-39)42-18-3-2-6-26-9-8-25-5-4-16-37-31(25)38-26;/h3*7-10,19,24,27,30H,2-6,11-18,20-22H2,1H3,(H,37,38)(H,40,41);1H4/t27-,30+;2*27-,30-;/m111./s1.

What are the key properties of bis((2R)-2-[2-(2,2-difluorospiro[3.5]nonan-7-yl)-5-methylphenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid);(2S)-2-[2-(2,2-difluorospiro[3.5]nonan-7-yl)-5-methylphenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;methane?

bis((2R)-2-[2-(2,2-difluorospiro[3.5]nonan-7-yl)-5-methylphenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid);(2S)-2-[2-(2,2-difluorospiro[3.5]nonan-7-yl)-5-methylphenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;methane has a molecular weight of 1761.29 g/mol, XLogP of 21.82, 30 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for bis((2R)-2-[2-(2,2-difluorospiro[3.5]nonan-7-yl)-5-methylphenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid);(2S)-2-[2-(2,2-difluorospiro[3.5]nonan-7-yl)-5-methylphenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;methane is sourced from PubChem (CID 160535295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).