3-[8-methoxy-2-[1-(2-methylpropylcarbamoyl)cyclopropyl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]benzoic acid

C22H24N4O4 — CID 162668659

IUPAC3-[8-methoxy-2-[1-(2-methylpropylcarbamoyl)cyclopropyl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]benzoic acid
SMILESCOc1ccc(-c2cccc(C(=O)O)c2)n2nc(C3(C(=O)NCC(C)C)CC3)nc12
InChIInChI=1S/C22H24N4O4/c1-13(2)12-23-21(29)22(9-10-22)20-24-18-17(30-3)8-7-16(26(18)25-20)14-5-4-6-15(11-14)19(27)28/h4-8,11,13H,9-10,12H2,1-3H3,(H,23,29)(H,27,28)
InChIKeyYPDWOULMGWLSOV-UHFFFAOYSA-N
MW408.46 g/mol
LogP2.91
Rot. Bonds7

About 3-[8-methoxy-2-[1-(2-methylpropylcarbamoyl)cyclopropyl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]benzoic acid

3-[8-methoxy-2-[1-(2-methylpropylcarbamoyl)cyclopropyl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]benzoic acid (PubChem CID 162668659) has the molecular formula C22H24N4O4 and a molecular weight of 408.46 g/mol. Its IUPAC name is 3-[8-methoxy-2-[1-(2-methylpropylcarbamoyl)cyclopropyl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]benzoic acid.

Molecular Properties

Compound Name3-[8-methoxy-2-[1-(2-methylpropylcarbamoyl)cyclopropyl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]benzoic acid
PubChem CID162668659
Molecular FormulaC22H24N4O4
Molecular Weight408.46 g/mol
Exact Mass408.18
IUPAC Name3-[8-methoxy-2-[1-(2-methylpropylcarbamoyl)cyclopropyl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]benzoic acid
SMILESCOc1ccc(-c2cccc(C(=O)O)c2)n2nc(C3(C(=O)NCC(C)C)CC3)nc12
InChIInChI=1S/C22H24N4O4/c1-13(2)12-23-21(29)22(9-10-22)20-24-18-17(30-3)8-7-16(26(18)25-20)14-5-4-6-15(11-14)19(27)28/h4-8,11,13H,9-10,12H2,1-3H3,(H,23,29)(H,27,28)
InChIKeyYPDWOULMGWLSOV-UHFFFAOYSA-N
XLogP2.91
TPSA105.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.46
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[8-methoxy-2-[1-(2-methylpropylcarbamoyl)cyclopropyl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]benzoic acid?
The IUPAC name of 3-[8-methoxy-2-[1-(2-methylpropylcarbamoyl)cyclopropyl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]benzoic acid (CID 162668659) is 3-[8-methoxy-2-[1-(2-methylpropylcarbamoyl)cyclopropyl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]benzoic acid.
What is the SMILES notation for 3-[8-methoxy-2-[1-(2-methylpropylcarbamoyl)cyclopropyl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]benzoic acid?
The canonical SMILES for 3-[8-methoxy-2-[1-(2-methylpropylcarbamoyl)cyclopropyl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]benzoic acid is COc1ccc(-c2cccc(C(=O)O)c2)n2nc(C3(C(=O)NCC(C)C)CC3)nc12.
What is the InChIKey of 3-[8-methoxy-2-[1-(2-methylpropylcarbamoyl)cyclopropyl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]benzoic acid?
The InChIKey is YPDWOULMGWLSOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O4/c1-13(2)12-23-21(29)22(9-10-22)20-24-18-17(30-3)8-7-16(26(18)25-20)14-5-4-6-15(11-14)19(27)28/h4-8,11,13H,9-10,12H2,1-3H3,(H,23,29)(H,27,28).
What are the key properties of 3-[8-methoxy-2-[1-(2-methylpropylcarbamoyl)cyclopropyl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]benzoic acid?
3-[8-methoxy-2-[1-(2-methylpropylcarbamoyl)cyclopropyl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]benzoic acid has a molecular weight of 408.46 g/mol, XLogP of 2.91, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[8-methoxy-2-[1-(2-methylpropylcarbamoyl)cyclopropyl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]benzoic acid is sourced from PubChem (CID 162668659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).