(3R)-3-[4-[[6-(4-cyanophenyl)-[1,2,4]triazolo[1,5-a]pyridin-8-yl]methoxy]phenyl]pent-4-enoic acid

C25H20N4O3 — CID 129015785

IUPAC(3R)-3-[4-[[6-(4-cyanophenyl)-[1,2,4]triazolo[1,5-a]pyridin-8-yl]methoxy]phenyl]pent-4-enoic acid
SMILESC=CC(CC(=O)O)c1ccc(OCc2cc(-c3ccc(C#N)cc3)cn3ncnc23)cc1
InChIInChI=1S/C25H20N4O3/c1-2-18(12-24(30)31)19-7-9-23(10-8-19)32-15-22-11-21(14-29-25(22)27-16-28-29)20-5-3-17(13-26)4-6-20/h2-11,14,16,18H,1,12,15H2,(H,30,31)
InChIKeyRBABPLPUNLGREX-UHFFFAOYSA-N
MW424.46 g/mol
LogP4.59
Rot. Bonds8

About (3R)-3-[4-[[6-(4-cyanophenyl)-[1,2,4]triazolo[1,5-a]pyridin-8-yl]methoxy]phenyl]pent-4-enoic acid

(3R)-3-[4-[[6-(4-cyanophenyl)-[1,2,4]triazolo[1,5-a]pyridin-8-yl]methoxy]phenyl]pent-4-enoic acid (PubChem CID 129015785) has the molecular formula C25H20N4O3 and a molecular weight of 424.46 g/mol. Its IUPAC name is (3R)-3-[4-[[6-(4-cyanophenyl)-[1,2,4]triazolo[1,5-a]pyridin-8-yl]methoxy]phenyl]pent-4-enoic acid.

Molecular Properties

Compound Name(3R)-3-[4-[[6-(4-cyanophenyl)-[1,2,4]triazolo[1,5-a]pyridin-8-yl]methoxy]phenyl]pent-4-enoic acid
PubChem CID129015785
Molecular FormulaC25H20N4O3
Molecular Weight424.46 g/mol
Exact Mass424.15
IUPAC Name(3R)-3-[4-[[6-(4-cyanophenyl)-[1,2,4]triazolo[1,5-a]pyridin-8-yl]methoxy]phenyl]pent-4-enoic acid
SMILESC=CC(CC(=O)O)c1ccc(OCc2cc(-c3ccc(C#N)cc3)cn3ncnc23)cc1
InChIInChI=1S/C25H20N4O3/c1-2-18(12-24(30)31)19-7-9-23(10-8-19)32-15-22-11-21(14-29-25(22)27-16-28-29)20-5-3-17(13-26)4-6-20/h2-11,14,16,18H,1,12,15H2,(H,30,31)
InChIKeyRBABPLPUNLGREX-UHFFFAOYSA-N
XLogP4.59
TPSA100.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.46
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(3S)-3-[4-[[6-[4-(2-cyanopropan-2-yl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]methoxy]phenyl]hex-4-ynoic acid
CID 118234423
ethyl 3-[4-[[6-(4-propan-2-ylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-8-yl]methoxy]phenyl]hex-4-ynoate
CID 118225179
ethyl (3R)-3-[4-[[8-(4-cyanophenyl)-2-propan-2-yl-[1,2,4]triazolo[1,5-a]pyridin-6-yl]methoxy]phenyl]pent-4-enoate
CID 122695790
ethyl 3-[4-[[6-[4-(difluoromethoxy)-2-methylphenyl]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]methoxy]phenyl]hex-4-ynoate
CID 118225173
3-[4-[[3-(4-cyanophenyl)phenyl]methoxy]phenyl]butanoic acid
CID 70842739
ethyl (3S)-3-[4-[(6-bromo-[1,2,4]triazolo[1,5-a]pyridin-8-yl)methoxy]phenyl]hex-4-ynoate
CID 118225170
ethyl 3-[4-[[6-[2-methyl-4-(3-methylsulfanylpropoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]methoxy]phenyl]hex-4-ynoate
CID 131968888
3-(4-cyanophenyl)-3-hydroxypropanoic acid
CID 89195276
4-hydroxybenzonitrile;4-prop-2-enoxybenzoic acid
CID 175377266
2-[[2-(4-cyanophenoxy)acetyl]amino]butanedioic acid
CID 78910236
N-benzhydryl-2-[4-(4-cyanophenyl)phenoxy]acetamide
CID 7670995
(3R)-4-(4-cyanophenoxy)-3-hydroxybutanoic acid
CID 69173053

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[4-[[6-(4-cyanophenyl)-[1,2,4]triazolo[1,5-a]pyridin-8-yl]methoxy]phenyl]pent-4-enoic acid?
The IUPAC name of (3R)-3-[4-[[6-(4-cyanophenyl)-[1,2,4]triazolo[1,5-a]pyridin-8-yl]methoxy]phenyl]pent-4-enoic acid (CID 129015785) is (3R)-3-[4-[[6-(4-cyanophenyl)-[1,2,4]triazolo[1,5-a]pyridin-8-yl]methoxy]phenyl]pent-4-enoic acid.
What is the SMILES notation for (3R)-3-[4-[[6-(4-cyanophenyl)-[1,2,4]triazolo[1,5-a]pyridin-8-yl]methoxy]phenyl]pent-4-enoic acid?
The canonical SMILES for (3R)-3-[4-[[6-(4-cyanophenyl)-[1,2,4]triazolo[1,5-a]pyridin-8-yl]methoxy]phenyl]pent-4-enoic acid is C=CC(CC(=O)O)c1ccc(OCc2cc(-c3ccc(C#N)cc3)cn3ncnc23)cc1.
What is the InChIKey of (3R)-3-[4-[[6-(4-cyanophenyl)-[1,2,4]triazolo[1,5-a]pyridin-8-yl]methoxy]phenyl]pent-4-enoic acid?
The InChIKey is RBABPLPUNLGREX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N4O3/c1-2-18(12-24(30)31)19-7-9-23(10-8-19)32-15-22-11-21(14-29-25(22)27-16-28-29)20-5-3-17(13-26)4-6-20/h2-11,14,16,18H,1,12,15H2,(H,30,31).
What are the key properties of (3R)-3-[4-[[6-(4-cyanophenyl)-[1,2,4]triazolo[1,5-a]pyridin-8-yl]methoxy]phenyl]pent-4-enoic acid?
(3R)-3-[4-[[6-(4-cyanophenyl)-[1,2,4]triazolo[1,5-a]pyridin-8-yl]methoxy]phenyl]pent-4-enoic acid has a molecular weight of 424.46 g/mol, XLogP of 4.59, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[4-[[6-(4-cyanophenyl)-[1,2,4]triazolo[1,5-a]pyridin-8-yl]methoxy]phenyl]pent-4-enoic acid is sourced from PubChem (CID 129015785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).