2-[2-(5,5-difluorooxan-2-yl)-5-methylphenyl]-2-[(3R)-3-[4-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid

C31H41F2N3O5 — CID 163961588

About 2-[2-(5,5-difluorooxan-2-yl)-5-methylphenyl]-2-[(3R)-3-[4-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid

2-[2-(5,5-difluorooxan-2-yl)-5-methylphenyl]-2-[(3R)-3-[4-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid (PubChem CID 163961588) has the molecular formula C31H41F2N3O5 and a molecular weight of 573.68 g/mol. Its IUPAC name is 2-[2-(5,5-difluorooxan-2-yl)-5-methylphenyl]-2-[(3R)-3-[4-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[2-(5,5-difluorooxan-2-yl)-5-methylphenyl]-2-[(3R)-3-[4-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid
• PubChem CID: 163961588
• Molecular Formula: C31H41F2N3O5
• Molecular Weight: 573.68 g/mol
• Exact Mass: 573.30
• IUPAC Name: 2-[2-(5,5-difluorooxan-2-yl)-5-methylphenyl]-2-[(3R)-3-[4-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid
• SMILES: COc1cc(CCCCO[C@@H]2CCN(C(C(=O)O)c3cc(C)ccc3C3CCC(F)(F)CO3)C2)nc2c1CCCN2
• InChI: InChI=1S/C31H41F2N3O5/c1-20-8-9-23(26-10-12-31(32,33)19-41-26)25(16-20)28(30(37)38)36-14-11-22(18-36)40-15-4-3-6-21-17-27(39-2)24-7-5-13-34-29(24)35-21/h8-9,16-17,22,26,28H,3-7,10-15,18-19H2,1-2H3,(H,34,35)(H,37,38)/t22-,26?,28?/m1/s1
• InChIKey: KPCDHLMTJBQWMR-MILJFOEMSA-N
• XLogP: 5.48
• TPSA: 93.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.68
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-(5,5-difluorooxan-2-yl)-5-methylphenyl]-2-[(3R)-3-[4-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid?

The IUPAC name of 2-[2-(5,5-difluorooxan-2-yl)-5-methylphenyl]-2-[(3R)-3-[4-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid (CID 163961588) is 2-[2-(5,5-difluorooxan-2-yl)-5-methylphenyl]-2-[(3R)-3-[4-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid.

What is the SMILES notation for 2-[2-(5,5-difluorooxan-2-yl)-5-methylphenyl]-2-[(3R)-3-[4-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid?

The canonical SMILES for 2-[2-(5,5-difluorooxan-2-yl)-5-methylphenyl]-2-[(3R)-3-[4-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid is COc1cc(CCCCO[C@@H]2CCN(C(C(=O)O)c3cc(C)ccc3C3CCC(F)(F)CO3)C2)nc2c1CCCN2.

What is the InChIKey of 2-[2-(5,5-difluorooxan-2-yl)-5-methylphenyl]-2-[(3R)-3-[4-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid?

The InChIKey is KPCDHLMTJBQWMR-MILJFOEMSA-N. The full InChI is InChI=1S/C31H41F2N3O5/c1-20-8-9-23(26-10-12-31(32,33)19-41-26)25(16-20)28(30(37)38)36-14-11-22(18-36)40-15-4-3-6-21-17-27(39-2)24-7-5-13-34-29(24)35-21/h8-9,16-17,22,26,28H,3-7,10-15,18-19H2,1-2H3,(H,34,35)(H,37,38)/t22-,26?,28?/m1/s1.

What are the key properties of 2-[2-(5,5-difluorooxan-2-yl)-5-methylphenyl]-2-[(3R)-3-[4-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid?

2-[2-(5,5-difluorooxan-2-yl)-5-methylphenyl]-2-[(3R)-3-[4-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid has a molecular weight of 573.68 g/mol, XLogP of 5.48, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(5,5-difluorooxan-2-yl)-5-methylphenyl]-2-[(3R)-3-[4-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid is sourced from PubChem (CID 163961588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).