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

C28H38FN3O4 — CID 146417552

IUPAC2-[5-fluoro-2-(2-methoxyethoxy)phenyl]-2-[(3R)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]acetic acid
SMILESCOCCOc1ccc(F)cc1C(C(=O)O)N1CC[C@@H](CCCCCc2ccc3c(n2)NCCC3)C1
InChIInChI=1S/C28H38FN3O4/c1-35-16-17-36-25-12-10-22(29)18-24(25)26(28(33)34)32-15-13-20(19-32)6-3-2-4-8-23-11-9-21-7-5-14-30-27(21)31-23/h9-12,18,20,26H,2-8,13-17,19H2,1H3,(H,30,31)(H,33,34)/t20-,26?/m1/s1
InChIKeyHKHPFNUPVYWWCD-TUHVGIAZSA-N
MW499.63 g/mol
LogP4.85
Rot. Bonds13

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

2-[5-fluoro-2-(2-methoxyethoxy)phenyl]-2-[(3R)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]acetic acid (PubChem CID 146417552) has the molecular formula C28H38FN3O4 and a molecular weight of 499.63 g/mol. Its IUPAC name is 2-[5-fluoro-2-(2-methoxyethoxy)phenyl]-2-[(3R)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[5-fluoro-2-(2-methoxyethoxy)phenyl]-2-[(3R)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]acetic acid
PubChem CID146417552
Molecular FormulaC28H38FN3O4
Molecular Weight499.63 g/mol
Exact Mass499.28
IUPAC Name2-[5-fluoro-2-(2-methoxyethoxy)phenyl]-2-[(3R)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]acetic acid
SMILESCOCCOc1ccc(F)cc1C(C(=O)O)N1CC[C@@H](CCCCCc2ccc3c(n2)NCCC3)C1
InChIInChI=1S/C28H38FN3O4/c1-35-16-17-36-25-12-10-22(29)18-24(25)26(28(33)34)32-15-13-20(19-32)6-3-2-4-8-23-11-9-21-7-5-14-30-27(21)31-23/h9-12,18,20,26H,2-8,13-17,19H2,1H3,(H,30,31)(H,33,34)/t20-,26?/m1/s1
InChIKeyHKHPFNUPVYWWCD-TUHVGIAZSA-N
XLogP4.85
TPSA83.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.63
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[5-fluoro-2-(2-methoxyethoxy)phenyl]-2-[(3R)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]acetic acid?
The IUPAC name of 2-[5-fluoro-2-(2-methoxyethoxy)phenyl]-2-[(3R)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]acetic acid (CID 146417552) is 2-[5-fluoro-2-(2-methoxyethoxy)phenyl]-2-[(3R)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]acetic acid.
What is the SMILES notation for 2-[5-fluoro-2-(2-methoxyethoxy)phenyl]-2-[(3R)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]acetic acid?
The canonical SMILES for 2-[5-fluoro-2-(2-methoxyethoxy)phenyl]-2-[(3R)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]acetic acid is COCCOc1ccc(F)cc1C(C(=O)O)N1CC[C@@H](CCCCCc2ccc3c(n2)NCCC3)C1.
What is the InChIKey of 2-[5-fluoro-2-(2-methoxyethoxy)phenyl]-2-[(3R)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]acetic acid?
The InChIKey is HKHPFNUPVYWWCD-TUHVGIAZSA-N. The full InChI is InChI=1S/C28H38FN3O4/c1-35-16-17-36-25-12-10-22(29)18-24(25)26(28(33)34)32-15-13-20(19-32)6-3-2-4-8-23-11-9-21-7-5-14-30-27(21)31-23/h9-12,18,20,26H,2-8,13-17,19H2,1H3,(H,30,31)(H,33,34)/t20-,26?/m1/s1.
What are the key properties of 2-[5-fluoro-2-(2-methoxyethoxy)phenyl]-2-[(3R)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]acetic acid?
2-[5-fluoro-2-(2-methoxyethoxy)phenyl]-2-[(3R)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]acetic acid has a molecular weight of 499.63 g/mol, XLogP of 4.85, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-fluoro-2-(2-methoxyethoxy)phenyl]-2-[(3R)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentyl]pyrrolidin-1-yl]acetic acid is sourced from PubChem (CID 146417552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).