2-[(2R)-2-[1,1-difluoro-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]-2-[3-fluoro-2-[[(2R)-oxolan-2-yl]oxymethyl]phenyl]acetic acid

C30H38F3N3O4 — CID 169008193

About 2-[(2R)-2-[1,1-difluoro-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]-2-[3-fluoro-2-[[(2R)-oxolan-2-yl]oxymethyl]phenyl]acetic acid

2-[(2R)-2-[1,1-difluoro-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]-2-[3-fluoro-2-[[(2R)-oxolan-2-yl]oxymethyl]phenyl]acetic acid (PubChem CID 169008193) has the molecular formula C30H38F3N3O4 and a molecular weight of 561.65 g/mol. Its IUPAC name is 2-[(2R)-2-[1,1-difluoro-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]-2-[3-fluoro-2-[[(2R)-oxolan-2-yl]oxymethyl]phenyl]acetic acid.

Molecular Properties

• Compound Name: 2-[(2R)-2-[1,1-difluoro-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]-2-[3-fluoro-2-[[(2R)-oxolan-2-yl]oxymethyl]phenyl]acetic acid
• PubChem CID: 169008193
• Molecular Formula: C30H38F3N3O4
• Molecular Weight: 561.65 g/mol
• Exact Mass: 561.28
• IUPAC Name: 2-[(2R)-2-[1,1-difluoro-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]-2-[3-fluoro-2-[[(2R)-oxolan-2-yl]oxymethyl]phenyl]acetic acid
• SMILES: O=C(O)C(c1cccc(F)c1CO[C@@H]1CCCO1)N1CCC[C@@H]1C(F)(F)CCCCc1ccc2c(n1)NCCC2
• InChI: InChI=1S/C30H38F3N3O4/c31-24-10-3-9-22(23(24)19-40-26-12-6-18-39-26)27(29(37)38)36-17-5-11-25(36)30(32,33)15-2-1-8-21-14-13-20-7-4-16-34-28(20)35-21/h3,9-10,13-14,25-27H,1-2,4-8,11-12,15-19H2,(H,34,35)(H,37,38)/t25-,26-,27?/m1/s1
• InChIKey: JLGSHWQVULYEMF-QMMNWOAZSA-N
• XLogP: 5.87
• TPSA: 83.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.65
LogP ≤ 5	5.87
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-[(2R)-2-[1,1-difluoro-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]-2-[3-fluoro-2-[[(2R)-oxolan-2-yl]oxymethyl]phenyl]acetic acid?

The IUPAC name of 2-[(2R)-2-[1,1-difluoro-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]-2-[3-fluoro-2-[[(2R)-oxolan-2-yl]oxymethyl]phenyl]acetic acid (CID 169008193) is 2-[(2R)-2-[1,1-difluoro-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]-2-[3-fluoro-2-[[(2R)-oxolan-2-yl]oxymethyl]phenyl]acetic acid.

What is the SMILES notation for 2-[(2R)-2-[1,1-difluoro-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]-2-[3-fluoro-2-[[(2R)-oxolan-2-yl]oxymethyl]phenyl]acetic acid?

The canonical SMILES for 2-[(2R)-2-[1,1-difluoro-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]-2-[3-fluoro-2-[[(2R)-oxolan-2-yl]oxymethyl]phenyl]acetic acid is O=C(O)C(c1cccc(F)c1CO[C@@H]1CCCO1)N1CCC[C@@H]1C(F)(F)CCCCc1ccc2c(n1)NCCC2.

What is the InChIKey of 2-[(2R)-2-[1,1-difluoro-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]-2-[3-fluoro-2-[[(2R)-oxolan-2-yl]oxymethyl]phenyl]acetic acid?

The InChIKey is JLGSHWQVULYEMF-QMMNWOAZSA-N. The full InChI is InChI=1S/C30H38F3N3O4/c31-24-10-3-9-22(23(24)19-40-26-12-6-18-39-26)27(29(37)38)36-17-5-11-25(36)30(32,33)15-2-1-8-21-14-13-20-7-4-16-34-28(20)35-21/h3,9-10,13-14,25-27H,1-2,4-8,11-12,15-19H2,(H,34,35)(H,37,38)/t25-,26-,27?/m1/s1.

What are the key properties of 2-[(2R)-2-[1,1-difluoro-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]-2-[3-fluoro-2-[[(2R)-oxolan-2-yl]oxymethyl]phenyl]acetic acid?

2-[(2R)-2-[1,1-difluoro-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]-2-[3-fluoro-2-[[(2R)-oxolan-2-yl]oxymethyl]phenyl]acetic acid has a molecular weight of 561.65 g/mol, XLogP of 5.87, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2R)-2-[1,1-difluoro-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]-2-[3-fluoro-2-[[(2R)-oxolan-2-yl]oxymethyl]phenyl]acetic acid is sourced from PubChem (CID 169008193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).