2-[(2R)-2-[1,1-difluoro-5-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]-2-[5-fluoro-2-(oxan-4-yloxymethyl)phenyl]acetic acid

C32H42F3N3O5 — CID 169008197

About 2-[(2R)-2-[1,1-difluoro-5-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]-2-[5-fluoro-2-(oxan-4-yloxymethyl)phenyl]acetic acid

2-[(2R)-2-[1,1-difluoro-5-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]-2-[5-fluoro-2-(oxan-4-yloxymethyl)phenyl]acetic acid (PubChem CID 169008197) has the molecular formula C32H42F3N3O5 and a molecular weight of 605.70 g/mol. Its IUPAC name is 2-[(2R)-2-[1,1-difluoro-5-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]-2-[5-fluoro-2-(oxan-4-yloxymethyl)phenyl]acetic acid.

Molecular Properties

• Compound Name: 2-[(2R)-2-[1,1-difluoro-5-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]-2-[5-fluoro-2-(oxan-4-yloxymethyl)phenyl]acetic acid
• PubChem CID: 169008197
• Molecular Formula: C32H42F3N3O5
• Molecular Weight: 605.70 g/mol
• Exact Mass: 605.31
• IUPAC Name: 2-[(2R)-2-[1,1-difluoro-5-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]-2-[5-fluoro-2-(oxan-4-yloxymethyl)phenyl]acetic acid
• SMILES: COc1cc(CCCCC(F)(F)[C@H]2CCCN2C(C(=O)O)c2cc(F)ccc2COC2CCOCC2)nc2c1CCCN2
• InChI: InChI=1S/C32H42F3N3O5/c1-41-27-19-23(37-30-25(27)7-4-14-36-30)6-2-3-13-32(34,35)28-8-5-15-38(28)29(31(39)40)26-18-22(33)10-9-21(26)20-43-24-11-16-42-17-12-24/h9-10,18-19,24,28-29H,2-8,11-17,20H2,1H3,(H,36,37)(H,39,40)/t28-,29?/m1/s1
• InChIKey: KCSXPMVAXCYOQW-FICMROCWSA-N
• XLogP: 5.92
• TPSA: 93.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.70
LogP ≤ 5	5.92
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-[(2R)-2-[1,1-difluoro-5-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]-2-[5-fluoro-2-(oxan-4-yloxymethyl)phenyl]acetic acid?

The IUPAC name of 2-[(2R)-2-[1,1-difluoro-5-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]-2-[5-fluoro-2-(oxan-4-yloxymethyl)phenyl]acetic acid (CID 169008197) is 2-[(2R)-2-[1,1-difluoro-5-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]-2-[5-fluoro-2-(oxan-4-yloxymethyl)phenyl]acetic acid.

What is the SMILES notation for 2-[(2R)-2-[1,1-difluoro-5-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]-2-[5-fluoro-2-(oxan-4-yloxymethyl)phenyl]acetic acid?

The canonical SMILES for 2-[(2R)-2-[1,1-difluoro-5-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]-2-[5-fluoro-2-(oxan-4-yloxymethyl)phenyl]acetic acid is COc1cc(CCCCC(F)(F)[C@H]2CCCN2C(C(=O)O)c2cc(F)ccc2COC2CCOCC2)nc2c1CCCN2.

What is the InChIKey of 2-[(2R)-2-[1,1-difluoro-5-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]-2-[5-fluoro-2-(oxan-4-yloxymethyl)phenyl]acetic acid?

The InChIKey is KCSXPMVAXCYOQW-FICMROCWSA-N. The full InChI is InChI=1S/C32H42F3N3O5/c1-41-27-19-23(37-30-25(27)7-4-14-36-30)6-2-3-13-32(34,35)28-8-5-15-38(28)29(31(39)40)26-18-22(33)10-9-21(26)20-43-24-11-16-42-17-12-24/h9-10,18-19,24,28-29H,2-8,11-17,20H2,1H3,(H,36,37)(H,39,40)/t28-,29?/m1/s1.

What are the key properties of 2-[(2R)-2-[1,1-difluoro-5-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]-2-[5-fluoro-2-(oxan-4-yloxymethyl)phenyl]acetic acid?

2-[(2R)-2-[1,1-difluoro-5-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]-2-[5-fluoro-2-(oxan-4-yloxymethyl)phenyl]acetic acid has a molecular weight of 605.70 g/mol, XLogP of 5.92, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2R)-2-[1,1-difluoro-5-(4-methoxy-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]-2-[5-fluoro-2-(oxan-4-yloxymethyl)phenyl]acetic acid is sourced from PubChem (CID 169008197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).