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

C31H40F3N3O5 — CID 169008210

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-[[(2S)-oxolan-2-yl]oxymethyl]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-[[(2S)-oxolan-2-yl]oxymethyl]phenyl]acetic acid (PubChem CID 169008210) has the molecular formula C31H40F3N3O5 and a molecular weight of 591.67 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-[[(2S)-oxolan-2-yl]oxymethyl]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-[[(2S)-oxolan-2-yl]oxymethyl]phenyl]acetic acid
• PubChem CID: 169008210
• Molecular Formula: C31H40F3N3O5
• Molecular Weight: 591.67 g/mol
• Exact Mass: 591.29
• 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-[[(2S)-oxolan-2-yl]oxymethyl]phenyl]acetic acid
• SMILES: COc1cc(CCCCC(F)(F)[C@H]2CCCN2C(C(=O)O)c2cc(F)ccc2CO[C@H]2CCCO2)nc2c1CCCN2
• InChI: InChI=1S/C31H40F3N3O5/c1-40-25-18-22(36-29-23(25)8-4-14-35-29)7-2-3-13-31(33,34)26-9-5-15-37(26)28(30(38)39)24-17-21(32)12-11-20(24)19-42-27-10-6-16-41-27/h11-12,17-18,26-28H,2-10,13-16,19H2,1H3,(H,35,36)(H,38,39)/t26-,27+,28?/m1/s1
• InChIKey: NXGPYBWWMLNPOV-ANUFDVCNSA-N
• XLogP: 5.88
• TPSA: 93.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.67
LogP ≤ 5	5.88
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-[[(2S)-oxolan-2-yl]oxymethyl]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-[[(2S)-oxolan-2-yl]oxymethyl]phenyl]acetic acid (CID 169008210) 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-[[(2S)-oxolan-2-yl]oxymethyl]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-[[(2S)-oxolan-2-yl]oxymethyl]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-[[(2S)-oxolan-2-yl]oxymethyl]phenyl]acetic acid is COc1cc(CCCCC(F)(F)[C@H]2CCCN2C(C(=O)O)c2cc(F)ccc2CO[C@H]2CCCO2)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-[[(2S)-oxolan-2-yl]oxymethyl]phenyl]acetic acid?

The InChIKey is NXGPYBWWMLNPOV-ANUFDVCNSA-N. The full InChI is InChI=1S/C31H40F3N3O5/c1-40-25-18-22(36-29-23(25)8-4-14-35-29)7-2-3-13-31(33,34)26-9-5-15-37(26)28(30(38)39)24-17-21(32)12-11-20(24)19-42-27-10-6-16-41-27/h11-12,17-18,26-28H,2-10,13-16,19H2,1H3,(H,35,36)(H,38,39)/t26-,27+,28?/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-[[(2S)-oxolan-2-yl]oxymethyl]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-[[(2S)-oxolan-2-yl]oxymethyl]phenyl]acetic acid has a molecular weight of 591.67 g/mol, XLogP of 5.88, 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-[[(2S)-oxolan-2-yl]oxymethyl]phenyl]acetic acid is sourced from PubChem (CID 169008210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).