3-pyridin-3-yl-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-1H-pyrazol-5-yl]butanoic acid

C22H25N5O3 — CID 10136084

IUPAC3-pyridin-3-yl-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-1H-pyrazol-5-yl]butanoic acid
SMILESO=C(O)CC(Cc1cc(OCCc2ccc3c(n2)NCCC3)n[nH]1)c1cccnc1
InChIInChI=1S/C22H25N5O3/c28-21(29)12-17(16-4-1-8-23-14-16)11-19-13-20(27-26-19)30-10-7-18-6-5-15-3-2-9-24-22(15)25-18/h1,4-6,8,13-14,17H,2-3,7,9-12H2,(H,24,25)(H,26,27)(H,28,29)
InChIKeyADZLRDIYNJBZBT-UHFFFAOYSA-N
MW407.47 g/mol
LogP2.98
Rot. Bonds9

About 3-pyridin-3-yl-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-1H-pyrazol-5-yl]butanoic acid

3-pyridin-3-yl-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-1H-pyrazol-5-yl]butanoic acid (PubChem CID 10136084) has the molecular formula C22H25N5O3 and a molecular weight of 407.47 g/mol. Its IUPAC name is 3-pyridin-3-yl-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-1H-pyrazol-5-yl]butanoic acid.

Molecular Properties

Compound Name3-pyridin-3-yl-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-1H-pyrazol-5-yl]butanoic acid
PubChem CID10136084
Molecular FormulaC22H25N5O3
Molecular Weight407.47 g/mol
Exact Mass407.20
IUPAC Name3-pyridin-3-yl-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-1H-pyrazol-5-yl]butanoic acid
SMILESO=C(O)CC(Cc1cc(OCCc2ccc3c(n2)NCCC3)n[nH]1)c1cccnc1
InChIInChI=1S/C22H25N5O3/c28-21(29)12-17(16-4-1-8-23-14-16)11-19-13-20(27-26-19)30-10-7-18-6-5-15-3-2-9-24-22(15)25-18/h1,4-6,8,13-14,17H,2-3,7,9-12H2,(H,24,25)(H,26,27)(H,28,29)
InChIKeyADZLRDIYNJBZBT-UHFFFAOYSA-N
XLogP2.98
TPSA113.02 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 52.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-pyridin-3-yl-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-1H-pyrazol-5-yl]butanoic acid?
The IUPAC name of 3-pyridin-3-yl-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-1H-pyrazol-5-yl]butanoic acid (CID 10136084) is 3-pyridin-3-yl-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-1H-pyrazol-5-yl]butanoic acid.
What is the SMILES notation for 3-pyridin-3-yl-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-1H-pyrazol-5-yl]butanoic acid?
The canonical SMILES for 3-pyridin-3-yl-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-1H-pyrazol-5-yl]butanoic acid is O=C(O)CC(Cc1cc(OCCc2ccc3c(n2)NCCC3)n[nH]1)c1cccnc1.
What is the InChIKey of 3-pyridin-3-yl-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-1H-pyrazol-5-yl]butanoic acid?
The InChIKey is ADZLRDIYNJBZBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O3/c28-21(29)12-17(16-4-1-8-23-14-16)11-19-13-20(27-26-19)30-10-7-18-6-5-15-3-2-9-24-22(15)25-18/h1,4-6,8,13-14,17H,2-3,7,9-12H2,(H,24,25)(H,26,27)(H,28,29).
What are the key properties of 3-pyridin-3-yl-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-1H-pyrazol-5-yl]butanoic acid?
3-pyridin-3-yl-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-1H-pyrazol-5-yl]butanoic acid has a molecular weight of 407.47 g/mol, XLogP of 2.98, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pyridin-3-yl-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-1H-pyrazol-5-yl]butanoic acid is sourced from PubChem (CID 10136084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).