2-[4-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]pyrazol-1-yl]acetic acid

C23H25N7O3 — CID 59589906

About 2-[4-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]pyrazol-1-yl]acetic acid

2-[4-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]pyrazol-1-yl]acetic acid (PubChem CID 59589906) has the molecular formula C23H25N7O3 and a molecular weight of 447.50 g/mol. Its IUPAC name is 2-[4-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]pyrazol-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]pyrazol-1-yl]acetic acid
• PubChem CID: 59589906
• Molecular Formula: C23H25N7O3
• Molecular Weight: 447.50 g/mol
• Exact Mass: 447.20
• IUPAC Name: 2-[4-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]pyrazol-1-yl]acetic acid
• SMILES: O=C(O)Cn1cc(-c2cccc3nc(Nc4ccc(OCCN5CCCC5)cc4)nn23)cn1
• InChI: InChI=1S/C23H25N7O3/c31-22(32)16-29-15-17(14-24-29)20-4-3-5-21-26-23(27-30(20)21)25-18-6-8-19(9-7-18)33-13-12-28-10-1-2-11-28/h3-9,14-15H,1-2,10-13,16H2,(H,25,27)(H,31,32)
• InChIKey: LNINCWUHNMIBPY-UHFFFAOYSA-N
• XLogP: 2.90
• TPSA: 109.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	447.50
LogP ≤ 5	2.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]pyrazol-1-yl]acetic acid?

The IUPAC name of 2-[4-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]pyrazol-1-yl]acetic acid (CID 59589906) is 2-[4-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]pyrazol-1-yl]acetic acid.

What is the SMILES notation for 2-[4-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]pyrazol-1-yl]acetic acid?

The canonical SMILES for 2-[4-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]pyrazol-1-yl]acetic acid is O=C(O)Cn1cc(-c2cccc3nc(Nc4ccc(OCCN5CCCC5)cc4)nn23)cn1.

What is the InChIKey of 2-[4-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]pyrazol-1-yl]acetic acid?

The InChIKey is LNINCWUHNMIBPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N7O3/c31-22(32)16-29-15-17(14-24-29)20-4-3-5-21-26-23(27-30(20)21)25-18-6-8-19(9-7-18)33-13-12-28-10-1-2-11-28/h3-9,14-15H,1-2,10-13,16H2,(H,25,27)(H,31,32).

What are the key properties of 2-[4-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]pyrazol-1-yl]acetic acid?

2-[4-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]pyrazol-1-yl]acetic acid has a molecular weight of 447.50 g/mol, XLogP of 2.90, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]pyrazol-1-yl]acetic acid is sourced from PubChem (CID 59589906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).