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

C30H38F3N3O4 — CID 146486153

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

2-[(3R)-3-[1,1-difluoro-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]-2-[5-fluoro-2-[[(3S)-oxolan-3-yl]methoxy]phenyl]acetic acid (PubChem CID 146486153) has the molecular formula C30H38F3N3O4 and a molecular weight of 561.65 g/mol. Its IUPAC name is 2-[(3R)-3-[1,1-difluoro-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]-2-[5-fluoro-2-[[(3S)-oxolan-3-yl]methoxy]phenyl]acetic acid.

Molecular Properties

• Compound Name: 2-[(3R)-3-[1,1-difluoro-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]-2-[5-fluoro-2-[[(3S)-oxolan-3-yl]methoxy]phenyl]acetic acid
• PubChem CID: 146486153
• Molecular Formula: C30H38F3N3O4
• Molecular Weight: 561.65 g/mol
• Exact Mass: 561.28
• IUPAC Name: 2-[(3R)-3-[1,1-difluoro-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]-2-[5-fluoro-2-[[(3S)-oxolan-3-yl]methoxy]phenyl]acetic acid
• SMILES: O=C(O)C(c1cc(F)ccc1OC[C@H]1CCOC1)N1CC[C@@H](C(F)(F)CCCCc2ccc3c(n2)NCCC3)C1
• InChI: InChI=1S/C30H38F3N3O4/c31-23-7-9-26(40-19-20-11-15-39-18-20)25(16-23)27(29(37)38)36-14-10-22(17-36)30(32,33)12-2-1-5-24-8-6-21-4-3-13-34-28(21)35-24/h6-9,16,20,22,27H,1-5,10-15,17-19H2,(H,34,35)(H,37,38)/t20-,22+,27?/m0/s1
• InChIKey: VSVLMOGTCJOIOA-VYEWMXHSSA-N
• XLogP: 5.49
• 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	5.49
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-[(3R)-3-[1,1-difluoro-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]-2-[5-fluoro-2-[[(3S)-oxolan-3-yl]methoxy]phenyl]acetic acid?

The IUPAC name of 2-[(3R)-3-[1,1-difluoro-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]-2-[5-fluoro-2-[[(3S)-oxolan-3-yl]methoxy]phenyl]acetic acid (CID 146486153) is 2-[(3R)-3-[1,1-difluoro-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]-2-[5-fluoro-2-[[(3S)-oxolan-3-yl]methoxy]phenyl]acetic acid.

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

The canonical SMILES for 2-[(3R)-3-[1,1-difluoro-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]-2-[5-fluoro-2-[[(3S)-oxolan-3-yl]methoxy]phenyl]acetic acid is O=C(O)C(c1cc(F)ccc1OC[C@H]1CCOC1)N1CC[C@@H](C(F)(F)CCCCc2ccc3c(n2)NCCC3)C1.

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

The InChIKey is VSVLMOGTCJOIOA-VYEWMXHSSA-N. The full InChI is InChI=1S/C30H38F3N3O4/c31-23-7-9-26(40-19-20-11-15-39-18-20)25(16-23)27(29(37)38)36-14-10-22(17-36)30(32,33)12-2-1-5-24-8-6-21-4-3-13-34-28(21)35-24/h6-9,16,20,22,27H,1-5,10-15,17-19H2,(H,34,35)(H,37,38)/t20-,22+,27?/m0/s1.

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

2-[(3R)-3-[1,1-difluoro-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]-2-[5-fluoro-2-[[(3S)-oxolan-3-yl]methoxy]phenyl]acetic acid has a molecular weight of 561.65 g/mol, XLogP of 5.49, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R)-3-[1,1-difluoro-5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]-2-[5-fluoro-2-[[(3S)-oxolan-3-yl]methoxy]phenyl]acetic acid is sourced from PubChem (CID 146486153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).