(3S)-4-[(3S)-3-fluoro-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]-3-[3-(2-methoxyethyl)phenyl]butanoic acid

C27H36FN3O3 — CID 131986450

IUPAC(3S)-4-[(3S)-3-fluoro-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]-3-[3-(2-methoxyethyl)phenyl]butanoic acid
SMILESCOCCc1cccc([C@H](CC(=O)O)CN2CC[C@@](F)(CCc3ccc4c(n3)NCCC4)C2)c1
InChIInChI=1S/C27H36FN3O3/c1-34-15-10-20-4-2-5-22(16-20)23(17-25(32)33)18-31-14-12-27(28,19-31)11-9-24-8-7-21-6-3-13-29-26(21)30-24/h2,4-5,7-8,16,23H,3,6,9-15,17-19H2,1H3,(H,29,30)(H,32,33)/t23-,27+/m1/s1
InChIKeyWRXLVNUCQDZZSY-KCWPFWIISA-N
MW469.60 g/mol
LogP4.23
Rot. Bonds11

About (3S)-4-[(3S)-3-fluoro-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]-3-[3-(2-methoxyethyl)phenyl]butanoic acid

(3S)-4-[(3S)-3-fluoro-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]-3-[3-(2-methoxyethyl)phenyl]butanoic acid (PubChem CID 131986450) has the molecular formula C27H36FN3O3 and a molecular weight of 469.60 g/mol. Its IUPAC name is (3S)-4-[(3S)-3-fluoro-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]-3-[3-(2-methoxyethyl)phenyl]butanoic acid.

Molecular Properties

Compound Name(3S)-4-[(3S)-3-fluoro-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]-3-[3-(2-methoxyethyl)phenyl]butanoic acid
PubChem CID131986450
Molecular FormulaC27H36FN3O3
Molecular Weight469.60 g/mol
Exact Mass469.27
IUPAC Name(3S)-4-[(3S)-3-fluoro-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]-3-[3-(2-methoxyethyl)phenyl]butanoic acid
SMILESCOCCc1cccc([C@H](CC(=O)O)CN2CC[C@@](F)(CCc3ccc4c(n3)NCCC4)C2)c1
InChIInChI=1S/C27H36FN3O3/c1-34-15-10-20-4-2-5-22(16-20)23(17-25(32)33)18-31-14-12-27(28,19-31)11-9-24-8-7-21-6-3-13-29-26(21)30-24/h2,4-5,7-8,16,23H,3,6,9-15,17-19H2,1H3,(H,29,30)(H,32,33)/t23-,27+/m1/s1
InChIKeyWRXLVNUCQDZZSY-KCWPFWIISA-N
XLogP4.23
TPSA74.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.60
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3S)-4-[(3S)-3-fluoro-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]-3-[3-(2-methoxyethyl)phenyl]butanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-4-[(3S)-3-fluoro-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]-3-[3-(2-methoxyethyl)phenyl]butanoic acid?
The IUPAC name of (3S)-4-[(3S)-3-fluoro-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]-3-[3-(2-methoxyethyl)phenyl]butanoic acid (CID 131986450) is (3S)-4-[(3S)-3-fluoro-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]-3-[3-(2-methoxyethyl)phenyl]butanoic acid.
What is the SMILES notation for (3S)-4-[(3S)-3-fluoro-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]-3-[3-(2-methoxyethyl)phenyl]butanoic acid?
The canonical SMILES for (3S)-4-[(3S)-3-fluoro-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]-3-[3-(2-methoxyethyl)phenyl]butanoic acid is COCCc1cccc([C@H](CC(=O)O)CN2CC[C@@](F)(CCc3ccc4c(n3)NCCC4)C2)c1.
What is the InChIKey of (3S)-4-[(3S)-3-fluoro-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]-3-[3-(2-methoxyethyl)phenyl]butanoic acid?
The InChIKey is WRXLVNUCQDZZSY-KCWPFWIISA-N. The full InChI is InChI=1S/C27H36FN3O3/c1-34-15-10-20-4-2-5-22(16-20)23(17-25(32)33)18-31-14-12-27(28,19-31)11-9-24-8-7-21-6-3-13-29-26(21)30-24/h2,4-5,7-8,16,23H,3,6,9-15,17-19H2,1H3,(H,29,30)(H,32,33)/t23-,27+/m1/s1.
What are the key properties of (3S)-4-[(3S)-3-fluoro-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]-3-[3-(2-methoxyethyl)phenyl]butanoic acid?
(3S)-4-[(3S)-3-fluoro-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]-3-[3-(2-methoxyethyl)phenyl]butanoic acid has a molecular weight of 469.60 g/mol, XLogP of 4.23, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[(3S)-3-fluoro-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]-3-[3-(2-methoxyethyl)phenyl]butanoic acid is sourced from PubChem (CID 131986450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).