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

C31H33N3O6S — CID 118129974

IUPAC(3S)-3-[4-[[2-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)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(-c4c(C)cc(OCCCS(C)(=O)=O)cc4C)nn3c2)cc1
InChIInChI=1S/C31H33N3O6S/c1-5-7-25(18-29(35)36)24-9-11-26(12-10-24)40-20-23-8-13-28-32-31(33-34(28)19-23)30-21(2)16-27(17-22(30)3)39-14-6-15-41(4,37)38/h8-13,16-17,19,25H,6,14-15,18,20H2,1-4H3,(H,35,36)/t25-/m0/s1
InChIKeyZJTPBBJGTXYTGN-VWLOTQADSA-N
MW575.69 g/mol
LogP4.99
Rot. Bonds12

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

(3S)-3-[4-[[2-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]methoxy]phenyl]hex-4-ynoic acid (PubChem CID 118129974) has the molecular formula C31H33N3O6S and a molecular weight of 575.69 g/mol. Its IUPAC name is (3S)-3-[4-[[2-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)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-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]methoxy]phenyl]hex-4-ynoic acid
PubChem CID118129974
Molecular FormulaC31H33N3O6S
Molecular Weight575.69 g/mol
Exact Mass575.21
IUPAC Name(3S)-3-[4-[[2-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)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(-c4c(C)cc(OCCCS(C)(=O)=O)cc4C)nn3c2)cc1
InChIInChI=1S/C31H33N3O6S/c1-5-7-25(18-29(35)36)24-9-11-26(12-10-24)40-20-23-8-13-28-32-31(33-34(28)19-23)30-21(2)16-27(17-22(30)3)39-14-6-15-41(4,37)38/h8-13,16-17,19,25H,6,14-15,18,20H2,1-4H3,(H,35,36)/t25-/m0/s1
InChIKeyZJTPBBJGTXYTGN-VWLOTQADSA-N
XLogP4.99
TPSA120.09 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.69
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (3S)-3-[4-[[2-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]methoxy]phenyl]hex-4-ynoic acid with MolForge

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Related Compounds

(3S)-3-[4-[[2-[4-(difluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]methoxy]phenyl]hex-4-ynoic acid
CID 118151370
Unii-2OH4ruc1V4
CID 91809187
(3S)-3-[4-[[6-(2-methylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-8-yl]methoxy]phenyl]hex-4-ynoic acid
CID 91824140
(S)-3-{4-[2-(4-Cyano-phenyl)-[1,2,4]triazolo[1,5-a]pyridin-6-ylmethoxy]-phenyl}-hex-4-ynoic acid
CID 118129979
(3S)-3-[4-[[2-[4-(3-hydroxy-3-methylbutoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]methoxy]phenyl]hex-4-ynoic acid
CID 118129981
(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
(3S)-3-[4-[[2-(4-propan-2-ylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]methoxy]phenyl]hex-4-ynoic acid
CID 118129999
(S)-3-{4-[2-(4-Difluoromethoxy-phenyl)-[1,2,4]triazolo[1,5-a]pyridin-6-ylmethoxy]-phenyl}-hex-4-ynoic acid ethyl ester
CID 118129988
Ethyl 3-[4-[[2-[4-(difluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]methoxy]phenyl]hex-4-ynoate
CID 118129989
ethyl (3R)-3-[4-[[2-[4-(difluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]methoxy]phenyl]pent-4-enoate
CID 118153569
ethyl (3S)-3-[4-[[6-[4-(difluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]methoxy]phenyl]hex-4-ynoate
CID 118225156
Ethyl 3-[4-[[6-[4-(difluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]methoxy]phenyl]hex-4-ynoate
CID 118225158

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[4-[[2-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)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-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]methoxy]phenyl]hex-4-ynoic acid (CID 118129974) is (3S)-3-[4-[[2-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)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-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)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-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)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(-c4c(C)cc(OCCCS(C)(=O)=O)cc4C)nn3c2)cc1.
What is the InChIKey of (3S)-3-[4-[[2-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]methoxy]phenyl]hex-4-ynoic acid?
The InChIKey is ZJTPBBJGTXYTGN-VWLOTQADSA-N. The full InChI is InChI=1S/C31H33N3O6S/c1-5-7-25(18-29(35)36)24-9-11-26(12-10-24)40-20-23-8-13-28-32-31(33-34(28)19-23)30-21(2)16-27(17-22(30)3)39-14-6-15-41(4,37)38/h8-13,16-17,19,25H,6,14-15,18,20H2,1-4H3,(H,35,36)/t25-/m0/s1.
What are the key properties of (3S)-3-[4-[[2-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]methoxy]phenyl]hex-4-ynoic acid?
(3S)-3-[4-[[2-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]methoxy]phenyl]hex-4-ynoic acid has a molecular weight of 575.69 g/mol, XLogP of 4.99, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[4-[[2-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]methoxy]phenyl]hex-4-ynoic acid is sourced from PubChem (CID 118129974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).