(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

C34H45F2N3O3 — CID 147492571

About (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

(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 (PubChem CID 147492571) has the molecular formula C34H45F2N3O3 and a molecular weight of 581.75 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 147492571
• Molecular Formula: C34H45F2N3O3
• Molecular Weight: 581.75 g/mol
• Exact Mass: 581.34
• IUPAC Name: (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
• SMILES: Cc1ccc(C2CCC3(CC2)CC(F)(F)C3)c([C@@H](C(=O)O)N2CC[C@@H](OCCCCc3ccc4c(n3)NCCC4)C2)c1
• InChI: InChI=1S/C34H45F2N3O3/c1-23-7-10-28(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/h7-10,19,24,27,30H,2-6,11-18,20-22H2,1H3,(H,37,38)(H,40,41)/t27-,30+/m1/s1
• InChIKey: FFUZSGUGZLECDH-OFSOJUDTSA-N
• XLogP: 7.06
• TPSA: 74.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.75
LogP ≤ 5	7.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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 (CID 147492571) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is 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 (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?

The InChIKey is FFUZSGUGZLECDH-OFSOJUDTSA-N. The full InChI is InChI=1S/C34H45F2N3O3/c1-23-7-10-28(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/h7-10,19,24,27,30H,2-6,11-18,20-22H2,1H3,(H,37,38)(H,40,41)/t27-,30+/m1/s1.

What are the key properties of (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?

(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 has a molecular weight of 581.75 g/mol, XLogP of 7.06, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 147492571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).