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

C29H38FN3O4 — CID 146431873

IUPAC(2S)-2-[5-fluoro-2-(oxan-4-yl)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid
SMILESO=C(O)[C@H](c1cc(F)ccc1C1CCOCC1)N1CC[C@@H](OCCCCc2ccc3c(n2)NCCC3)C1
InChIInChI=1S/C29H38FN3O4/c30-22-7-9-25(20-11-16-36-17-12-20)26(18-22)27(29(34)35)33-14-10-24(19-33)37-15-2-1-5-23-8-6-21-4-3-13-31-28(21)32-23/h6-9,18,20,24,27H,1-5,10-17,19H2,(H,31,32)(H,34,35)/t24-,27+/m1/s1
InChIKeyQEZFFSFUZGJEKZ-SQHAQQRYSA-N
MW511.64 g/mol
LogP4.71
Rot. Bonds10

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

(2S)-2-[5-fluoro-2-(oxan-4-yl)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid (PubChem CID 146431873) has the molecular formula C29H38FN3O4 and a molecular weight of 511.64 g/mol. Its IUPAC name is (2S)-2-[5-fluoro-2-(oxan-4-yl)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid.

Molecular Properties

Compound Name(2S)-2-[5-fluoro-2-(oxan-4-yl)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid
PubChem CID146431873
Molecular FormulaC29H38FN3O4
Molecular Weight511.64 g/mol
Exact Mass511.28
IUPAC Name(2S)-2-[5-fluoro-2-(oxan-4-yl)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid
SMILESO=C(O)[C@H](c1cc(F)ccc1C1CCOCC1)N1CC[C@@H](OCCCCc2ccc3c(n2)NCCC3)C1
InChIInChI=1S/C29H38FN3O4/c30-22-7-9-25(20-11-16-36-17-12-20)26(18-22)27(29(34)35)33-14-10-24(19-33)37-15-2-1-5-23-8-6-21-4-3-13-31-28(21)32-23/h6-9,18,20,24,27H,1-5,10-17,19H2,(H,31,32)(H,34,35)/t24-,27+/m1/s1
InChIKeyQEZFFSFUZGJEKZ-SQHAQQRYSA-N
XLogP4.71
TPSA83.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.64
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2S)-2-[5-fluoro-2-(oxan-4-yl)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[5-fluoro-2-(oxan-4-yl)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 (2S)-2-[5-fluoro-2-(oxan-4-yl)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid (CID 146431873) is (2S)-2-[5-fluoro-2-(oxan-4-yl)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 (2S)-2-[5-fluoro-2-(oxan-4-yl)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 (2S)-2-[5-fluoro-2-(oxan-4-yl)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid is O=C(O)[C@H](c1cc(F)ccc1C1CCOCC1)N1CC[C@@H](OCCCCc2ccc3c(n2)NCCC3)C1.
What is the InChIKey of (2S)-2-[5-fluoro-2-(oxan-4-yl)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid?
The InChIKey is QEZFFSFUZGJEKZ-SQHAQQRYSA-N. The full InChI is InChI=1S/C29H38FN3O4/c30-22-7-9-25(20-11-16-36-17-12-20)26(18-22)27(29(34)35)33-14-10-24(19-33)37-15-2-1-5-23-8-6-21-4-3-13-31-28(21)32-23/h6-9,18,20,24,27H,1-5,10-17,19H2,(H,31,32)(H,34,35)/t24-,27+/m1/s1.
What are the key properties of (2S)-2-[5-fluoro-2-(oxan-4-yl)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid?
(2S)-2-[5-fluoro-2-(oxan-4-yl)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 511.64 g/mol, XLogP of 4.71, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[5-fluoro-2-(oxan-4-yl)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 146431873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).