(3S)-3-[4-[[2-[4-(2-methoxyethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]methoxy]phenyl]hex-4-ynoic acid

C28H27N3O5 — CID 118129998

IUPAC(3S)-3-[4-[[2-[4-(2-methoxyethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]methoxy]phenyl]hex-4-ynoic acid
SMILESCC#C[C@@H](CC(=O)O)c1ccc(OCc2ccc3nc(-c4ccc(OCCOC)cc4)nn3c2)cc1
InChIInChI=1S/C28H27N3O5/c1-3-4-23(17-27(32)33)21-6-10-25(11-7-21)36-19-20-5-14-26-29-28(30-31(26)18-20)22-8-12-24(13-9-22)35-16-15-34-2/h5-14,18,23H,15-17,19H2,1-2H3,(H,32,33)/t23-/m0/s1
InChIKeyGMLOQFPUTGGMQW-QHCPKHFHSA-N
MW485.54 g/mol
LogP4.58
Rot. Bonds11

About (3S)-3-[4-[[2-[4-(2-methoxyethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]methoxy]phenyl]hex-4-ynoic acid

(3S)-3-[4-[[2-[4-(2-methoxyethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]methoxy]phenyl]hex-4-ynoic acid (PubChem CID 118129998) has the molecular formula C28H27N3O5 and a molecular weight of 485.54 g/mol. Its IUPAC name is (3S)-3-[4-[[2-[4-(2-methoxyethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]methoxy]phenyl]hex-4-ynoic acid.

Molecular Properties

Compound Name(3S)-3-[4-[[2-[4-(2-methoxyethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]methoxy]phenyl]hex-4-ynoic acid
PubChem CID118129998
Molecular FormulaC28H27N3O5
Molecular Weight485.54 g/mol
Exact Mass485.20
IUPAC Name(3S)-3-[4-[[2-[4-(2-methoxyethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]methoxy]phenyl]hex-4-ynoic acid
SMILESCC#C[C@@H](CC(=O)O)c1ccc(OCc2ccc3nc(-c4ccc(OCCOC)cc4)nn3c2)cc1
InChIInChI=1S/C28H27N3O5/c1-3-4-23(17-27(32)33)21-6-10-25(11-7-21)36-19-20-5-14-26-29-28(30-31(26)18-20)22-8-12-24(13-9-22)35-16-15-34-2/h5-14,18,23H,15-17,19H2,1-2H3,(H,32,33)/t23-/m0/s1
InChIKeyGMLOQFPUTGGMQW-QHCPKHFHSA-N
XLogP4.58
TPSA95.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.54
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[4-[[2-[4-(2-methoxyethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]methoxy]phenyl]hex-4-ynoic acid?
The IUPAC name of (3S)-3-[4-[[2-[4-(2-methoxyethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]methoxy]phenyl]hex-4-ynoic acid (CID 118129998) is (3S)-3-[4-[[2-[4-(2-methoxyethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]methoxy]phenyl]hex-4-ynoic acid.
What is the SMILES notation for (3S)-3-[4-[[2-[4-(2-methoxyethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]methoxy]phenyl]hex-4-ynoic acid?
The canonical SMILES for (3S)-3-[4-[[2-[4-(2-methoxyethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]methoxy]phenyl]hex-4-ynoic acid is CC#C[C@@H](CC(=O)O)c1ccc(OCc2ccc3nc(-c4ccc(OCCOC)cc4)nn3c2)cc1.
What is the InChIKey of (3S)-3-[4-[[2-[4-(2-methoxyethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]methoxy]phenyl]hex-4-ynoic acid?
The InChIKey is GMLOQFPUTGGMQW-QHCPKHFHSA-N. The full InChI is InChI=1S/C28H27N3O5/c1-3-4-23(17-27(32)33)21-6-10-25(11-7-21)36-19-20-5-14-26-29-28(30-31(26)18-20)22-8-12-24(13-9-22)35-16-15-34-2/h5-14,18,23H,15-17,19H2,1-2H3,(H,32,33)/t23-/m0/s1.
What are the key properties of (3S)-3-[4-[[2-[4-(2-methoxyethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]methoxy]phenyl]hex-4-ynoic acid?
(3S)-3-[4-[[2-[4-(2-methoxyethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]methoxy]phenyl]hex-4-ynoic acid has a molecular weight of 485.54 g/mol, XLogP of 4.58, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[4-[[2-[4-(2-methoxyethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]methoxy]phenyl]hex-4-ynoic acid is sourced from PubChem (CID 118129998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).