2-[2-(3-fluoro-3-methylbutyl)-3-pyridinyl]-2-[3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid

C28H39FN4O3 — CID 146417281

IUPAC2-[2-(3-fluoro-3-methylbutyl)-3-pyridinyl]-2-[3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid
SMILESCC(C)(F)CCc1ncccc1C(C(=O)O)N1CCC(OCCCCc2ccc3c(n2)NCCC3)C1
InChIInChI=1S/C28H39FN4O3/c1-28(2,29)14-12-24-23(9-6-15-30-24)25(27(34)35)33-17-13-22(19-33)36-18-4-3-8-21-11-10-20-7-5-16-31-26(20)32-21/h6,9-11,15,22,25H,3-5,7-8,12-14,16-19H2,1-2H3,(H,31,32)(H,34,35)
InChIKeyIWQYPWSSQPOIOZ-UHFFFAOYSA-N
MW498.64 g/mol
LogP4.75
Rot. Bonds12

About 2-[2-(3-fluoro-3-methylbutyl)-3-pyridinyl]-2-[3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid

2-[2-(3-fluoro-3-methylbutyl)-3-pyridinyl]-2-[3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid (PubChem CID 146417281) has the molecular formula C28H39FN4O3 and a molecular weight of 498.64 g/mol. Its IUPAC name is 2-[2-(3-fluoro-3-methylbutyl)-3-pyridinyl]-2-[3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[2-(3-fluoro-3-methylbutyl)-3-pyridinyl]-2-[3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid
PubChem CID146417281
Molecular FormulaC28H39FN4O3
Molecular Weight498.64 g/mol
Exact Mass498.30
IUPAC Name2-[2-(3-fluoro-3-methylbutyl)-3-pyridinyl]-2-[3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid
SMILESCC(C)(F)CCc1ncccc1C(C(=O)O)N1CCC(OCCCCc2ccc3c(n2)NCCC3)C1
InChIInChI=1S/C28H39FN4O3/c1-28(2,29)14-12-24-23(9-6-15-30-24)25(27(34)35)33-17-13-22(19-33)36-18-4-3-8-21-11-10-20-7-5-16-31-26(20)32-21/h6,9-11,15,22,25H,3-5,7-8,12-14,16-19H2,1-2H3,(H,31,32)(H,34,35)
InChIKeyIWQYPWSSQPOIOZ-UHFFFAOYSA-N
XLogP4.75
TPSA87.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.64
LogP ≤ 54.75
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-[2-(3-fluoro-3-methylbutyl)-3-pyridinyl]-2-[3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid?
The IUPAC name of 2-[2-(3-fluoro-3-methylbutyl)-3-pyridinyl]-2-[3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid (CID 146417281) is 2-[2-(3-fluoro-3-methylbutyl)-3-pyridinyl]-2-[3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid.
What is the SMILES notation for 2-[2-(3-fluoro-3-methylbutyl)-3-pyridinyl]-2-[3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid?
The canonical SMILES for 2-[2-(3-fluoro-3-methylbutyl)-3-pyridinyl]-2-[3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid is CC(C)(F)CCc1ncccc1C(C(=O)O)N1CCC(OCCCCc2ccc3c(n2)NCCC3)C1.
What is the InChIKey of 2-[2-(3-fluoro-3-methylbutyl)-3-pyridinyl]-2-[3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid?
The InChIKey is IWQYPWSSQPOIOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39FN4O3/c1-28(2,29)14-12-24-23(9-6-15-30-24)25(27(34)35)33-17-13-22(19-33)36-18-4-3-8-21-11-10-20-7-5-16-31-26(20)32-21/h6,9-11,15,22,25H,3-5,7-8,12-14,16-19H2,1-2H3,(H,31,32)(H,34,35).
What are the key properties of 2-[2-(3-fluoro-3-methylbutyl)-3-pyridinyl]-2-[3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid?
2-[2-(3-fluoro-3-methylbutyl)-3-pyridinyl]-2-[3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid has a molecular weight of 498.64 g/mol, XLogP of 4.75, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-fluoro-3-methylbutyl)-3-pyridinyl]-2-[3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid is sourced from PubChem (CID 146417281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).