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

C28H37FN4O4 — CID 146431641

IUPAC(2S)-2-[5-fluoro-2-[(2S)-oxan-2-yl]-3-pyridinyl]-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)cnc1[C@@H]1CCCCO1)N1CC[C@@H](OCCCCc2ccc3c(n2)NCCC3)C1
InChIInChI=1S/C28H37FN4O4/c29-20-16-23(25(31-17-20)24-8-2-4-15-37-24)26(28(34)35)33-13-11-22(18-33)36-14-3-1-7-21-10-9-19-6-5-12-30-27(19)32-21/h9-10,16-17,22,24,26H,1-8,11-15,18H2,(H,30,32)(H,34,35)/t22-,24+,26+/m1/s1
InChIKeyNYIFBXSDGNZTCJ-CWDLOFLHSA-N
MW512.63 g/mol
LogP4.45
Rot. Bonds10

About (2S)-2-[5-fluoro-2-[(2S)-oxan-2-yl]-3-pyridinyl]-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-[(2S)-oxan-2-yl]-3-pyridinyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid (PubChem CID 146431641) has the molecular formula C28H37FN4O4 and a molecular weight of 512.63 g/mol. Its IUPAC name is (2S)-2-[5-fluoro-2-[(2S)-oxan-2-yl]-3-pyridinyl]-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-[(2S)-oxan-2-yl]-3-pyridinyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid
PubChem CID146431641
Molecular FormulaC28H37FN4O4
Molecular Weight512.63 g/mol
Exact Mass512.28
IUPAC Name(2S)-2-[5-fluoro-2-[(2S)-oxan-2-yl]-3-pyridinyl]-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)cnc1[C@@H]1CCCCO1)N1CC[C@@H](OCCCCc2ccc3c(n2)NCCC3)C1
InChIInChI=1S/C28H37FN4O4/c29-20-16-23(25(31-17-20)24-8-2-4-15-37-24)26(28(34)35)33-13-11-22(18-33)36-14-3-1-7-21-10-9-19-6-5-12-30-27(19)32-21/h9-10,16-17,22,24,26H,1-8,11-15,18H2,(H,30,32)(H,34,35)/t22-,24+,26+/m1/s1
InChIKeyNYIFBXSDGNZTCJ-CWDLOFLHSA-N
XLogP4.45
TPSA96.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.63
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2S)-2-[5-fluoro-2-[(2S)-oxan-2-yl]-3-pyridinyl]-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-[(2S)-oxan-2-yl]-3-pyridinyl]-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-[(2S)-oxan-2-yl]-3-pyridinyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid (CID 146431641) is (2S)-2-[5-fluoro-2-[(2S)-oxan-2-yl]-3-pyridinyl]-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-[(2S)-oxan-2-yl]-3-pyridinyl]-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-[(2S)-oxan-2-yl]-3-pyridinyl]-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)cnc1[C@@H]1CCCCO1)N1CC[C@@H](OCCCCc2ccc3c(n2)NCCC3)C1.
What is the InChIKey of (2S)-2-[5-fluoro-2-[(2S)-oxan-2-yl]-3-pyridinyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid?
The InChIKey is NYIFBXSDGNZTCJ-CWDLOFLHSA-N. The full InChI is InChI=1S/C28H37FN4O4/c29-20-16-23(25(31-17-20)24-8-2-4-15-37-24)26(28(34)35)33-13-11-22(18-33)36-14-3-1-7-21-10-9-19-6-5-12-30-27(19)32-21/h9-10,16-17,22,24,26H,1-8,11-15,18H2,(H,30,32)(H,34,35)/t22-,24+,26+/m1/s1.
What are the key properties of (2S)-2-[5-fluoro-2-[(2S)-oxan-2-yl]-3-pyridinyl]-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-[(2S)-oxan-2-yl]-3-pyridinyl]-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 512.63 g/mol, XLogP of 4.45, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[5-fluoro-2-[(2S)-oxan-2-yl]-3-pyridinyl]-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 146431641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).