2-[2-[[6-[3-(aminomethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridine-8-carbonyl]amino]phenyl]acetic acid

C22H19N5O3 — CID 139561345

IUPAC2-[2-[[6-[3-(aminomethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridine-8-carbonyl]amino]phenyl]acetic acid
SMILESNCc1cccc(-c2cc(C(=O)Nc3ccccc3CC(=O)O)c3ncnn3c2)c1
InChIInChI=1S/C22H19N5O3/c23-11-14-4-3-6-15(8-14)17-9-18(21-24-13-25-27(21)12-17)22(30)26-19-7-2-1-5-16(19)10-20(28)29/h1-9,12-13H,10-11,23H2,(H,26,30)(H,28,29)
InChIKeyDWPBUJJYBQPWRD-UHFFFAOYSA-N
MW401.43 g/mol
LogP2.73
Rot. Bonds6

About 2-[2-[[6-[3-(aminomethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridine-8-carbonyl]amino]phenyl]acetic acid

2-[2-[[6-[3-(aminomethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridine-8-carbonyl]amino]phenyl]acetic acid (PubChem CID 139561345) has the molecular formula C22H19N5O3 and a molecular weight of 401.43 g/mol. Its IUPAC name is 2-[2-[[6-[3-(aminomethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridine-8-carbonyl]amino]phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-[[6-[3-(aminomethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridine-8-carbonyl]amino]phenyl]acetic acid
PubChem CID139561345
Molecular FormulaC22H19N5O3
Molecular Weight401.43 g/mol
Exact Mass401.15
IUPAC Name2-[2-[[6-[3-(aminomethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridine-8-carbonyl]amino]phenyl]acetic acid
SMILESNCc1cccc(-c2cc(C(=O)Nc3ccccc3CC(=O)O)c3ncnn3c2)c1
InChIInChI=1S/C22H19N5O3/c23-11-14-4-3-6-15(8-14)17-9-18(21-24-13-25-27(21)12-17)22(30)26-19-7-2-1-5-16(19)10-20(28)29/h1-9,12-13H,10-11,23H2,(H,26,30)(H,28,29)
InChIKeyDWPBUJJYBQPWRD-UHFFFAOYSA-N
XLogP2.73
TPSA122.61 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.43
LogP ≤ 52.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[6-[3-(aminomethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridine-8-carbonyl]amino]phenyl]acetic acid?
The IUPAC name of 2-[2-[[6-[3-(aminomethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridine-8-carbonyl]amino]phenyl]acetic acid (CID 139561345) is 2-[2-[[6-[3-(aminomethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridine-8-carbonyl]amino]phenyl]acetic acid.
What is the SMILES notation for 2-[2-[[6-[3-(aminomethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridine-8-carbonyl]amino]phenyl]acetic acid?
The canonical SMILES for 2-[2-[[6-[3-(aminomethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridine-8-carbonyl]amino]phenyl]acetic acid is NCc1cccc(-c2cc(C(=O)Nc3ccccc3CC(=O)O)c3ncnn3c2)c1.
What is the InChIKey of 2-[2-[[6-[3-(aminomethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridine-8-carbonyl]amino]phenyl]acetic acid?
The InChIKey is DWPBUJJYBQPWRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N5O3/c23-11-14-4-3-6-15(8-14)17-9-18(21-24-13-25-27(21)12-17)22(30)26-19-7-2-1-5-16(19)10-20(28)29/h1-9,12-13H,10-11,23H2,(H,26,30)(H,28,29).
What are the key properties of 2-[2-[[6-[3-(aminomethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridine-8-carbonyl]amino]phenyl]acetic acid?
2-[2-[[6-[3-(aminomethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridine-8-carbonyl]amino]phenyl]acetic acid has a molecular weight of 401.43 g/mol, XLogP of 2.73, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[6-[3-(aminomethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridine-8-carbonyl]amino]phenyl]acetic acid is sourced from PubChem (CID 139561345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).