2-[3-[1,1-difluoro-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]-2-[3-(2-methoxypropan-2-yl)-3,4-dihydro-1H-isochromen-5-yl]acetic acid

C32H43F2N3O4 — CID 146425838

About 2-[3-[1,1-difluoro-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]-2-[3-(2-methoxypropan-2-yl)-3,4-dihydro-1H-isochromen-5-yl]acetic acid

2-[3-[1,1-difluoro-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]-2-[3-(2-methoxypropan-2-yl)-3,4-dihydro-1H-isochromen-5-yl]acetic acid (PubChem CID 146425838) has the molecular formula C32H43F2N3O4 and a molecular weight of 571.71 g/mol. Its IUPAC name is 2-[3-[1,1-difluoro-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]-2-[3-(2-methoxypropan-2-yl)-3,4-dihydro-1H-isochromen-5-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[3-[1,1-difluoro-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]-2-[3-(2-methoxypropan-2-yl)-3,4-dihydro-1H-isochromen-5-yl]acetic acid
• PubChem CID: 146425838
• Molecular Formula: C32H43F2N3O4
• Molecular Weight: 571.71 g/mol
• Exact Mass: 571.32
• IUPAC Name: 2-[3-[1,1-difluoro-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]-2-[3-(2-methoxypropan-2-yl)-3,4-dihydro-1H-isochromen-5-yl]acetic acid
• SMILES: COC(C)(C)C1Cc2c(cccc2C(C(=O)O)N2CCC(C(F)(F)CCCCc3ccc4c(n3)NCCC4)C2)CO1
• InChI: InChI=1S/C32H43F2N3O4/c1-31(2,40-3)27-18-26-22(20-41-27)8-6-11-25(26)28(30(38)39)37-17-14-23(19-37)32(33,34)15-5-4-10-24-13-12-21-9-7-16-35-29(21)36-24/h6,8,11-13,23,27-28H,4-5,7,9-10,14-20H2,1-3H3,(H,35,36)(H,38,39)
• InChIKey: JLNJHYQWQBNEKV-UHFFFAOYSA-N
• XLogP: 5.80
• TPSA: 83.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.71
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[1,1-difluoro-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]-2-[3-(2-methoxypropan-2-yl)-3,4-dihydro-1H-isochromen-5-yl]acetic acid?

The IUPAC name of 2-[3-[1,1-difluoro-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]-2-[3-(2-methoxypropan-2-yl)-3,4-dihydro-1H-isochromen-5-yl]acetic acid (CID 146425838) is 2-[3-[1,1-difluoro-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]-2-[3-(2-methoxypropan-2-yl)-3,4-dihydro-1H-isochromen-5-yl]acetic acid.

What is the SMILES notation for 2-[3-[1,1-difluoro-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]-2-[3-(2-methoxypropan-2-yl)-3,4-dihydro-1H-isochromen-5-yl]acetic acid?

The canonical SMILES for 2-[3-[1,1-difluoro-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]-2-[3-(2-methoxypropan-2-yl)-3,4-dihydro-1H-isochromen-5-yl]acetic acid is COC(C)(C)C1Cc2c(cccc2C(C(=O)O)N2CCC(C(F)(F)CCCCc3ccc4c(n3)NCCC4)C2)CO1.

What is the InChIKey of 2-[3-[1,1-difluoro-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]-2-[3-(2-methoxypropan-2-yl)-3,4-dihydro-1H-isochromen-5-yl]acetic acid?

The InChIKey is JLNJHYQWQBNEKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H43F2N3O4/c1-31(2,40-3)27-18-26-22(20-41-27)8-6-11-25(26)28(30(38)39)37-17-14-23(19-37)32(33,34)15-5-4-10-24-13-12-21-9-7-16-35-29(21)36-24/h6,8,11-13,23,27-28H,4-5,7,9-10,14-20H2,1-3H3,(H,35,36)(H,38,39).

What are the key properties of 2-[3-[1,1-difluoro-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]-2-[3-(2-methoxypropan-2-yl)-3,4-dihydro-1H-isochromen-5-yl]acetic acid?

2-[3-[1,1-difluoro-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]-2-[3-(2-methoxypropan-2-yl)-3,4-dihydro-1H-isochromen-5-yl]acetic acid has a molecular weight of 571.71 g/mol, XLogP of 5.80, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[1,1-difluoro-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]-2-[3-(2-methoxypropan-2-yl)-3,4-dihydro-1H-isochromen-5-yl]acetic acid is sourced from PubChem (CID 146425838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).