2-[3-fluoro-2-(propan-2-yloxymethyl)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid

C28H38FN3O4 — CID 146417290

IUPAC2-[3-fluoro-2-(propan-2-yloxymethyl)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid
SMILESCC(C)OCc1c(F)cccc1C(C(=O)O)N1CC[C@@H](OCCCCc2ccc3c(n2)NCCC3)C1
InChIInChI=1S/C28H38FN3O4/c1-19(2)36-18-24-23(9-5-10-25(24)29)26(28(33)34)32-15-13-22(17-32)35-16-4-3-8-21-12-11-20-7-6-14-30-27(20)31-21/h5,9-12,19,22,26H,3-4,6-8,13-18H2,1-2H3,(H,30,31)(H,33,34)/t22-,26?/m1/s1
InChIKeyNANJKPZJFLYCLY-FPSALIRRSA-N
MW499.63 g/mol
LogP4.74
Rot. Bonds12

About 2-[3-fluoro-2-(propan-2-yloxymethyl)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid

2-[3-fluoro-2-(propan-2-yloxymethyl)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid (PubChem CID 146417290) has the molecular formula C28H38FN3O4 and a molecular weight of 499.63 g/mol. Its IUPAC name is 2-[3-fluoro-2-(propan-2-yloxymethyl)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-fluoro-2-(propan-2-yloxymethyl)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid
PubChem CID146417290
Molecular FormulaC28H38FN3O4
Molecular Weight499.63 g/mol
Exact Mass499.28
IUPAC Name2-[3-fluoro-2-(propan-2-yloxymethyl)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid
SMILESCC(C)OCc1c(F)cccc1C(C(=O)O)N1CC[C@@H](OCCCCc2ccc3c(n2)NCCC3)C1
InChIInChI=1S/C28H38FN3O4/c1-19(2)36-18-24-23(9-5-10-25(24)29)26(28(33)34)32-15-13-22(17-32)35-16-4-3-8-21-12-11-20-7-6-14-30-27(20)31-21/h5,9-12,19,22,26H,3-4,6-8,13-18H2,1-2H3,(H,30,31)(H,33,34)/t22-,26?/m1/s1
InChIKeyNANJKPZJFLYCLY-FPSALIRRSA-N
XLogP4.74
TPSA83.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.63
LogP ≤ 54.74
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-[3-fluoro-2-(propan-2-yloxymethyl)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid?
The IUPAC name of 2-[3-fluoro-2-(propan-2-yloxymethyl)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid (CID 146417290) is 2-[3-fluoro-2-(propan-2-yloxymethyl)phenyl]-2-[(3R)-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-[3-fluoro-2-(propan-2-yloxymethyl)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid?
The canonical SMILES for 2-[3-fluoro-2-(propan-2-yloxymethyl)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid is CC(C)OCc1c(F)cccc1C(C(=O)O)N1CC[C@@H](OCCCCc2ccc3c(n2)NCCC3)C1.
What is the InChIKey of 2-[3-fluoro-2-(propan-2-yloxymethyl)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid?
The InChIKey is NANJKPZJFLYCLY-FPSALIRRSA-N. The full InChI is InChI=1S/C28H38FN3O4/c1-19(2)36-18-24-23(9-5-10-25(24)29)26(28(33)34)32-15-13-22(17-32)35-16-4-3-8-21-12-11-20-7-6-14-30-27(20)31-21/h5,9-12,19,22,26H,3-4,6-8,13-18H2,1-2H3,(H,30,31)(H,33,34)/t22-,26?/m1/s1.
What are the key properties of 2-[3-fluoro-2-(propan-2-yloxymethyl)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid?
2-[3-fluoro-2-(propan-2-yloxymethyl)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid has a molecular weight of 499.63 g/mol, XLogP of 4.74, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-fluoro-2-(propan-2-yloxymethyl)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid is sourced from PubChem (CID 146417290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).