methyl 2-[4-[[[6-(4-cyanoanilino)-4-(2,4,6-trimethylphenoxy)pyridine-3-carbonyl]amino]methyl]triazol-1-yl]acetate

C28H27N7O4 — CID 141484141

IUPACmethyl 2-[4-[[[6-(4-cyanoanilino)-4-(2,4,6-trimethylphenoxy)pyridine-3-carbonyl]amino]methyl]triazol-1-yl]acetate
SMILESCOC(=O)Cn1cc(CNC(=O)c2cnc(Nc3ccc(C#N)cc3)cc2Oc2c(C)cc(C)cc2C)nn1
InChIInChI=1S/C28H27N7O4/c1-17-9-18(2)27(19(3)10-17)39-24-11-25(32-21-7-5-20(12-29)6-8-21)30-14-23(24)28(37)31-13-22-15-35(34-33-22)16-26(36)38-4/h5-11,14-15H,13,16H2,1-4H3,(H,30,32)(H,31,37)
InChIKeyNWHNXPVSQIUJHY-UHFFFAOYSA-N
MW525.57 g/mol
LogP4.11
Rot. Bonds9

About methyl 2-[4-[[[6-(4-cyanoanilino)-4-(2,4,6-trimethylphenoxy)pyridine-3-carbonyl]amino]methyl]triazol-1-yl]acetate

methyl 2-[4-[[[6-(4-cyanoanilino)-4-(2,4,6-trimethylphenoxy)pyridine-3-carbonyl]amino]methyl]triazol-1-yl]acetate (PubChem CID 141484141) has the molecular formula C28H27N7O4 and a molecular weight of 525.57 g/mol. Its IUPAC name is methyl 2-[4-[[[6-(4-cyanoanilino)-4-(2,4,6-trimethylphenoxy)pyridine-3-carbonyl]amino]methyl]triazol-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[[[6-(4-cyanoanilino)-4-(2,4,6-trimethylphenoxy)pyridine-3-carbonyl]amino]methyl]triazol-1-yl]acetate
PubChem CID141484141
Molecular FormulaC28H27N7O4
Molecular Weight525.57 g/mol
Exact Mass525.21
IUPAC Namemethyl 2-[4-[[[6-(4-cyanoanilino)-4-(2,4,6-trimethylphenoxy)pyridine-3-carbonyl]amino]methyl]triazol-1-yl]acetate
SMILESCOC(=O)Cn1cc(CNC(=O)c2cnc(Nc3ccc(C#N)cc3)cc2Oc2c(C)cc(C)cc2C)nn1
InChIInChI=1S/C28H27N7O4/c1-17-9-18(2)27(19(3)10-17)39-24-11-25(32-21-7-5-20(12-29)6-8-21)30-14-23(24)28(37)31-13-22-15-35(34-33-22)16-26(36)38-4/h5-11,14-15H,13,16H2,1-4H3,(H,30,32)(H,31,37)
InChIKeyNWHNXPVSQIUJHY-UHFFFAOYSA-N
XLogP4.11
TPSA144.05 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.57
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze methyl 2-[4-[[[6-(4-cyanoanilino)-4-(2,4,6-trimethylphenoxy)pyridine-3-carbonyl]amino]methyl]triazol-1-yl]acetate with MolForge

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Related Compounds

6-(4-cyanoanilino)-N-[[1-[(4-fluorophenyl)methyl]triazol-4-yl]methyl]-4-(2,4,6-trimethylphenoxy)pyridine-3-carboxamide
CID 141484159
2-[4-[[[2-(4-cyano-2-methoxyphenoxy)acetyl]amino]methyl]triazol-1-yl]acetic acid
CID 120698776
N-[5-(4-cyanoanilino)-2-pyridinyl]-2,6-dimethoxybenzamide
CID 113037270
2-[4-[[[2-(2-methoxyethoxy)benzoyl]amino]methyl]triazol-1-yl]acetic acid
CID 120698655
methyl 2-[4-[[[2-(2,2-dimethylpropanoylamino)benzoyl]amino]methyl]triazol-1-yl]acetate
CID 71911699
2-[4-[[[2-[(4-cyanophenyl)methylsulfanyl]acetyl]amino]methyl]triazol-1-yl]acetic acid
CID 120698338
N-[[1-(2-amino-2-oxoethyl)triazol-4-yl]methyl]-3-cyanobenzamide
CID 170616018
2-[4-[[(3,5-dimethoxy-4-methylbenzoyl)amino]methyl]triazol-1-yl]acetic acid
CID 120698597
2-[4-[[3-(2,5-dimethylphenoxy)propanoylamino]methyl]triazol-1-yl]acetic acid
CID 120698055
5-(4-cyanoanilino)-N-[(3,4-dimethoxyphenyl)methyl]pyridine-2-carboxamide
CID 109193758
2-(4-fluoroanilino)-N-[[1-[(3-methoxy-5-methylphenyl)methyl]triazol-4-yl]methyl]pyridine-3-carboxamide
CID 118148774
ethyl 4-[[6-(4-cyanoanilino)pyrimidin-4-yl]amino]benzoate
CID 112867089

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[[[6-(4-cyanoanilino)-4-(2,4,6-trimethylphenoxy)pyridine-3-carbonyl]amino]methyl]triazol-1-yl]acetate?
The IUPAC name of methyl 2-[4-[[[6-(4-cyanoanilino)-4-(2,4,6-trimethylphenoxy)pyridine-3-carbonyl]amino]methyl]triazol-1-yl]acetate (CID 141484141) is methyl 2-[4-[[[6-(4-cyanoanilino)-4-(2,4,6-trimethylphenoxy)pyridine-3-carbonyl]amino]methyl]triazol-1-yl]acetate.
What is the SMILES notation for methyl 2-[4-[[[6-(4-cyanoanilino)-4-(2,4,6-trimethylphenoxy)pyridine-3-carbonyl]amino]methyl]triazol-1-yl]acetate?
The canonical SMILES for methyl 2-[4-[[[6-(4-cyanoanilino)-4-(2,4,6-trimethylphenoxy)pyridine-3-carbonyl]amino]methyl]triazol-1-yl]acetate is COC(=O)Cn1cc(CNC(=O)c2cnc(Nc3ccc(C#N)cc3)cc2Oc2c(C)cc(C)cc2C)nn1.
What is the InChIKey of methyl 2-[4-[[[6-(4-cyanoanilino)-4-(2,4,6-trimethylphenoxy)pyridine-3-carbonyl]amino]methyl]triazol-1-yl]acetate?
The InChIKey is NWHNXPVSQIUJHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N7O4/c1-17-9-18(2)27(19(3)10-17)39-24-11-25(32-21-7-5-20(12-29)6-8-21)30-14-23(24)28(37)31-13-22-15-35(34-33-22)16-26(36)38-4/h5-11,14-15H,13,16H2,1-4H3,(H,30,32)(H,31,37).
What are the key properties of methyl 2-[4-[[[6-(4-cyanoanilino)-4-(2,4,6-trimethylphenoxy)pyridine-3-carbonyl]amino]methyl]triazol-1-yl]acetate?
methyl 2-[4-[[[6-(4-cyanoanilino)-4-(2,4,6-trimethylphenoxy)pyridine-3-carbonyl]amino]methyl]triazol-1-yl]acetate has a molecular weight of 525.57 g/mol, XLogP of 4.11, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[[[6-(4-cyanoanilino)-4-(2,4,6-trimethylphenoxy)pyridine-3-carbonyl]amino]methyl]triazol-1-yl]acetate is sourced from PubChem (CID 141484141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).