3-[3-(4-fluoro-3,5-dimethylpyrazol-1-yl)phenyl]-4-[(3R)-3-[2-(1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid

C29H32FN5O2 — CID 122553793

IUPAC3-[3-(4-fluoro-3,5-dimethylpyrazol-1-yl)phenyl]-4-[(3R)-3-[2-(1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid
SMILESCc1nn(-c2cccc(C(CC(=O)O)CN3CC[C@@H](CCc4ccc5cccnc5n4)C3)c2)c(C)c1F
InChIInChI=1S/C29H32FN5O2/c1-19-28(30)20(2)35(33-19)26-7-3-5-23(15-26)24(16-27(36)37)18-34-14-12-21(17-34)8-10-25-11-9-22-6-4-13-31-29(22)32-25/h3-7,9,11,13,15,21,24H,8,10,12,14,16-18H2,1-2H3,(H,36,37)/t21-,24?/m1/s1
InChIKeyQXQUYMPBJCMWIM-CILPGNKCSA-N
MW501.61 g/mol
LogP5.08
Rot. Bonds9

About 3-[3-(4-fluoro-3,5-dimethylpyrazol-1-yl)phenyl]-4-[(3R)-3-[2-(1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid

3-[3-(4-fluoro-3,5-dimethylpyrazol-1-yl)phenyl]-4-[(3R)-3-[2-(1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid (PubChem CID 122553793) has the molecular formula C29H32FN5O2 and a molecular weight of 501.61 g/mol. Its IUPAC name is 3-[3-(4-fluoro-3,5-dimethylpyrazol-1-yl)phenyl]-4-[(3R)-3-[2-(1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid.

Molecular Properties

Compound Name3-[3-(4-fluoro-3,5-dimethylpyrazol-1-yl)phenyl]-4-[(3R)-3-[2-(1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid
PubChem CID122553793
Molecular FormulaC29H32FN5O2
Molecular Weight501.61 g/mol
Exact Mass501.25
IUPAC Name3-[3-(4-fluoro-3,5-dimethylpyrazol-1-yl)phenyl]-4-[(3R)-3-[2-(1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid
SMILESCc1nn(-c2cccc(C(CC(=O)O)CN3CC[C@@H](CCc4ccc5cccnc5n4)C3)c2)c(C)c1F
InChIInChI=1S/C29H32FN5O2/c1-19-28(30)20(2)35(33-19)26-7-3-5-23(15-26)24(16-27(36)37)18-34-14-12-21(17-34)8-10-25-11-9-22-6-4-13-31-29(22)32-25/h3-7,9,11,13,15,21,24H,8,10,12,14,16-18H2,1-2H3,(H,36,37)/t21-,24?/m1/s1
InChIKeyQXQUYMPBJCMWIM-CILPGNKCSA-N
XLogP5.08
TPSA84.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.61
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[3-(4-fluoro-3,5-dimethylpyrazol-1-yl)phenyl]-4-[(3R)-3-[2-(1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-fluoro-3,5-dimethylpyrazol-1-yl)phenyl]-4-[(3R)-3-[2-(1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid?
The IUPAC name of 3-[3-(4-fluoro-3,5-dimethylpyrazol-1-yl)phenyl]-4-[(3R)-3-[2-(1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid (CID 122553793) is 3-[3-(4-fluoro-3,5-dimethylpyrazol-1-yl)phenyl]-4-[(3R)-3-[2-(1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid.
What is the SMILES notation for 3-[3-(4-fluoro-3,5-dimethylpyrazol-1-yl)phenyl]-4-[(3R)-3-[2-(1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid?
The canonical SMILES for 3-[3-(4-fluoro-3,5-dimethylpyrazol-1-yl)phenyl]-4-[(3R)-3-[2-(1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid is Cc1nn(-c2cccc(C(CC(=O)O)CN3CC[C@@H](CCc4ccc5cccnc5n4)C3)c2)c(C)c1F.
What is the InChIKey of 3-[3-(4-fluoro-3,5-dimethylpyrazol-1-yl)phenyl]-4-[(3R)-3-[2-(1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid?
The InChIKey is QXQUYMPBJCMWIM-CILPGNKCSA-N. The full InChI is InChI=1S/C29H32FN5O2/c1-19-28(30)20(2)35(33-19)26-7-3-5-23(15-26)24(16-27(36)37)18-34-14-12-21(17-34)8-10-25-11-9-22-6-4-13-31-29(22)32-25/h3-7,9,11,13,15,21,24H,8,10,12,14,16-18H2,1-2H3,(H,36,37)/t21-,24?/m1/s1.
What are the key properties of 3-[3-(4-fluoro-3,5-dimethylpyrazol-1-yl)phenyl]-4-[(3R)-3-[2-(1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid?
3-[3-(4-fluoro-3,5-dimethylpyrazol-1-yl)phenyl]-4-[(3R)-3-[2-(1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid has a molecular weight of 501.61 g/mol, XLogP of 5.08, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-fluoro-3,5-dimethylpyrazol-1-yl)phenyl]-4-[(3R)-3-[2-(1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid is sourced from PubChem (CID 122553793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).