(2S)-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-[(3-methyloxetan-3-yl)oxymethyl]phenyl]acetic acid

C30H38F3N3O4 — CID 146564649

About (2S)-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-[(3-methyloxetan-3-yl)oxymethyl]phenyl]acetic acid

(2S)-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-[(3-methyloxetan-3-yl)oxymethyl]phenyl]acetic acid (PubChem CID 146564649) has the molecular formula C30H38F3N3O4 and a molecular weight of 561.65 g/mol. Its IUPAC name is (2S)-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-[(3-methyloxetan-3-yl)oxymethyl]phenyl]acetic acid.

Molecular Properties

• Compound Name: (2S)-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-[(3-methyloxetan-3-yl)oxymethyl]phenyl]acetic acid
• PubChem CID: 146564649
• Molecular Formula: C30H38F3N3O4
• Molecular Weight: 561.65 g/mol
• Exact Mass: 561.28
• IUPAC Name: (2S)-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-[(3-methyloxetan-3-yl)oxymethyl]phenyl]acetic acid
• SMILES: CC1(OCc2ccc(F)cc2[C@@H](C(=O)O)N2CC[C@@H](C(F)(F)CCCCc3ccc4c(n3)NCCC4)C2)COC1
• InChI: InChI=1S/C30H38F3N3O4/c1-29(18-39-19-29)40-17-21-7-9-23(31)15-25(21)26(28(37)38)36-14-11-22(16-36)30(32,33)12-3-2-6-24-10-8-20-5-4-13-34-27(20)35-24/h7-10,15,22,26H,2-6,11-14,16-19H2,1H3,(H,34,35)(H,37,38)/t22-,26+/m1/s1
• InChIKey: QXVNCAMCZDZLIM-GJZUVCINSA-N
• XLogP: 5.38
• 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	5.38
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 (2S)-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-[(3-methyloxetan-3-yl)oxymethyl]phenyl]acetic acid?

The IUPAC name of (2S)-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-[(3-methyloxetan-3-yl)oxymethyl]phenyl]acetic acid (CID 146564649) is (2S)-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-[(3-methyloxetan-3-yl)oxymethyl]phenyl]acetic acid.

What is the SMILES notation for (2S)-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-[(3-methyloxetan-3-yl)oxymethyl]phenyl]acetic acid?

The canonical SMILES for (2S)-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-[(3-methyloxetan-3-yl)oxymethyl]phenyl]acetic acid is CC1(OCc2ccc(F)cc2[C@@H](C(=O)O)N2CC[C@@H](C(F)(F)CCCCc3ccc4c(n3)NCCC4)C2)COC1.

What is the InChIKey of (2S)-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-[(3-methyloxetan-3-yl)oxymethyl]phenyl]acetic acid?

The InChIKey is QXVNCAMCZDZLIM-GJZUVCINSA-N. The full InChI is InChI=1S/C30H38F3N3O4/c1-29(18-39-19-29)40-17-21-7-9-23(31)15-25(21)26(28(37)38)36-14-11-22(16-36)30(32,33)12-3-2-6-24-10-8-20-5-4-13-34-27(20)35-24/h7-10,15,22,26H,2-6,11-14,16-19H2,1H3,(H,34,35)(H,37,38)/t22-,26+/m1/s1.

What are the key properties of (2S)-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-[(3-methyloxetan-3-yl)oxymethyl]phenyl]acetic acid?

(2S)-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-[(3-methyloxetan-3-yl)oxymethyl]phenyl]acetic acid has a molecular weight of 561.65 g/mol, XLogP of 5.38, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-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-[(3-methyloxetan-3-yl)oxymethyl]phenyl]acetic acid is sourced from PubChem (CID 146564649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).