(3S)-3-[3-(5-methyl-1H-pyrazol-3-yl)phenyl]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid

C28H35N5O2 — CID 121247103

IUPAC(3S)-3-[3-(5-methyl-1H-pyrazol-3-yl)phenyl]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid
SMILESCc1cc(-c2cccc([C@H](CC(=O)O)CN3CC[C@@H](CCc4ccc5c(n4)NCCC5)C3)c2)n[nH]1
InChIInChI=1S/C28H35N5O2/c1-19-14-26(32-31-19)23-5-2-4-22(15-23)24(16-27(34)35)18-33-13-11-20(17-33)7-9-25-10-8-21-6-3-12-29-28(21)30-25/h2,4-5,8,10,14-15,20,24H,3,6-7,9,11-13,16-18H2,1H3,(H,29,30)(H,31,32)(H,34,35)/t20-,24-/m1/s1
InChIKeyNLUXMQVEMDAZTJ-HYBUGGRVSA-N
MW473.62 g/mol
LogP4.65
Rot. Bonds9

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

(3S)-3-[3-(5-methyl-1H-pyrazol-3-yl)phenyl]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid (PubChem CID 121247103) has the molecular formula C28H35N5O2 and a molecular weight of 473.62 g/mol. Its IUPAC name is (3S)-3-[3-(5-methyl-1H-pyrazol-3-yl)phenyl]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid.

Molecular Properties

Compound Name(3S)-3-[3-(5-methyl-1H-pyrazol-3-yl)phenyl]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid
PubChem CID121247103
Molecular FormulaC28H35N5O2
Molecular Weight473.62 g/mol
Exact Mass473.28
IUPAC Name(3S)-3-[3-(5-methyl-1H-pyrazol-3-yl)phenyl]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid
SMILESCc1cc(-c2cccc([C@H](CC(=O)O)CN3CC[C@@H](CCc4ccc5c(n4)NCCC5)C3)c2)n[nH]1
InChIInChI=1S/C28H35N5O2/c1-19-14-26(32-31-19)23-5-2-4-22(15-23)24(16-27(34)35)18-33-13-11-20(17-33)7-9-25-10-8-21-6-3-12-29-28(21)30-25/h2,4-5,8,10,14-15,20,24H,3,6-7,9,11-13,16-18H2,1H3,(H,29,30)(H,31,32)(H,34,35)/t20-,24-/m1/s1
InChIKeyNLUXMQVEMDAZTJ-HYBUGGRVSA-N
XLogP4.65
TPSA94.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.62
LogP ≤ 54.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (3S)-3-[3-(5-methyl-1H-pyrazol-3-yl)phenyl]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-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 (3S)-3-[3-(5-methyl-1H-pyrazol-3-yl)phenyl]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid?
The IUPAC name of (3S)-3-[3-(5-methyl-1H-pyrazol-3-yl)phenyl]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid (CID 121247103) is (3S)-3-[3-(5-methyl-1H-pyrazol-3-yl)phenyl]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid.
What is the SMILES notation for (3S)-3-[3-(5-methyl-1H-pyrazol-3-yl)phenyl]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid?
The canonical SMILES for (3S)-3-[3-(5-methyl-1H-pyrazol-3-yl)phenyl]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid is Cc1cc(-c2cccc([C@H](CC(=O)O)CN3CC[C@@H](CCc4ccc5c(n4)NCCC5)C3)c2)n[nH]1.
What is the InChIKey of (3S)-3-[3-(5-methyl-1H-pyrazol-3-yl)phenyl]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid?
The InChIKey is NLUXMQVEMDAZTJ-HYBUGGRVSA-N. The full InChI is InChI=1S/C28H35N5O2/c1-19-14-26(32-31-19)23-5-2-4-22(15-23)24(16-27(34)35)18-33-13-11-20(17-33)7-9-25-10-8-21-6-3-12-29-28(21)30-25/h2,4-5,8,10,14-15,20,24H,3,6-7,9,11-13,16-18H2,1H3,(H,29,30)(H,31,32)(H,34,35)/t20-,24-/m1/s1.
What are the key properties of (3S)-3-[3-(5-methyl-1H-pyrazol-3-yl)phenyl]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid?
(3S)-3-[3-(5-methyl-1H-pyrazol-3-yl)phenyl]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid has a molecular weight of 473.62 g/mol, XLogP of 4.65, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[3-(5-methyl-1H-pyrazol-3-yl)phenyl]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid is sourced from PubChem (CID 121247103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).