6-(4-cyanoanilino)-N-[[1-[(4-fluorophenyl)methyl]triazol-4-yl]methyl]-4-(2,4,6-trimethylphenoxy)pyridine-3-carboxamide

C32H28FN7O2 — CID 141484159

IUPAC6-(4-cyanoanilino)-N-[[1-[(4-fluorophenyl)methyl]triazol-4-yl]methyl]-4-(2,4,6-trimethylphenoxy)pyridine-3-carboxamide
SMILESCc1cc(C)c(Oc2cc(Nc3ccc(C#N)cc3)ncc2C(=O)NCc2cn(Cc3ccc(F)cc3)nn2)c(C)c1
InChIInChI=1S/C32H28FN7O2/c1-20-12-21(2)31(22(3)13-20)42-29-14-30(37-26-10-6-23(15-34)7-11-26)35-17-28(29)32(41)36-16-27-19-40(39-38-27)18-24-4-8-25(33)9-5-24/h4-14,17,19H,16,18H2,1-3H3,(H,35,37)(H,36,41)
InChIKeyVTBBPXTWAGOGRZ-UHFFFAOYSA-N
MW561.62 g/mol
LogP6.12
Rot. Bonds9

About 6-(4-cyanoanilino)-N-[[1-[(4-fluorophenyl)methyl]triazol-4-yl]methyl]-4-(2,4,6-trimethylphenoxy)pyridine-3-carboxamide

6-(4-cyanoanilino)-N-[[1-[(4-fluorophenyl)methyl]triazol-4-yl]methyl]-4-(2,4,6-trimethylphenoxy)pyridine-3-carboxamide (PubChem CID 141484159) has the molecular formula C32H28FN7O2 and a molecular weight of 561.62 g/mol. Its IUPAC name is 6-(4-cyanoanilino)-N-[[1-[(4-fluorophenyl)methyl]triazol-4-yl]methyl]-4-(2,4,6-trimethylphenoxy)pyridine-3-carboxamide.

Molecular Properties

Compound Name6-(4-cyanoanilino)-N-[[1-[(4-fluorophenyl)methyl]triazol-4-yl]methyl]-4-(2,4,6-trimethylphenoxy)pyridine-3-carboxamide
PubChem CID141484159
Molecular FormulaC32H28FN7O2
Molecular Weight561.62 g/mol
Exact Mass561.23
IUPAC Name6-(4-cyanoanilino)-N-[[1-[(4-fluorophenyl)methyl]triazol-4-yl]methyl]-4-(2,4,6-trimethylphenoxy)pyridine-3-carboxamide
SMILESCc1cc(C)c(Oc2cc(Nc3ccc(C#N)cc3)ncc2C(=O)NCc2cn(Cc3ccc(F)cc3)nn2)c(C)c1
InChIInChI=1S/C32H28FN7O2/c1-20-12-21(2)31(22(3)13-20)42-29-14-30(37-26-10-6-23(15-34)7-11-26)35-17-28(29)32(41)36-16-27-19-40(39-38-27)18-24-4-8-25(33)9-5-24/h4-14,17,19H,16,18H2,1-3H3,(H,35,37)(H,36,41)
InChIKeyVTBBPXTWAGOGRZ-UHFFFAOYSA-N
XLogP6.12
TPSA117.75 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.62
LogP ≤ 56.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

methyl 2-[4-[[[6-(4-cyanoanilino)-4-(2,4,6-trimethylphenoxy)pyridine-3-carbonyl]amino]methyl]triazol-1-yl]acetate
CID 141484141
2-(4-fluoroanilino)-N-[[1-[(3-methoxy-5-methylphenyl)methyl]triazol-4-yl]methyl]pyridine-3-carboxamide
CID 118148774
methyl 4-[[4-[[[3-[[1-[(4-methoxycarbonylphenyl)methyl]triazol-4-yl]methylcarbamoyl]-5-methylbenzoyl]amino]methyl]triazol-1-yl]methyl]benzoate
CID 177434929
5-(4-cyanoanilino)-N-[(3,4-dimethoxyphenyl)methyl]pyridine-2-carboxamide
CID 109193758
6-(3-cyanoanilino)-N-[(4-fluorophenyl)methyl]-4-propan-2-ylpyridine-3-carboxamide
CID 10385607
N-[(4-cyanophenyl)methyl]-3-[(4-fluorophenyl)methylcarbamoylamino]-1-methylpyrazole-5-carboxamide
CID 70309035
N-(4-cyanophenyl)-6-(4-fluoroanilino)pyrimidine-4-carboxamide
CID 109357985
2-amino-N-[[1-[(3,5-dimethylphenyl)methyl]triazol-4-yl]methyl]acetamide
CID 114778828
6-(4-cyanoanilino)-N-(4-fluorophenyl)-2-methylpyrimidine-4-carboxamide
CID 112849979
N-[6-(4-cyanoanilino)-3-pyridinyl]-2-(4-methylphenyl)acetamide
CID 113022901
1-[(4-fluorophenyl)methyl]-N-(pyridin-2-ylmethyl)triazole-4-carboxamide
CID 53333432
N-[[1-[(4-chlorophenyl)methyl]triazol-4-yl]methyl]-2-(2-methoxy-5-methylanilino)pyridine-3-carboxamide
CID 118148754

Frequently Asked Questions

What is the IUPAC name of 6-(4-cyanoanilino)-N-[[1-[(4-fluorophenyl)methyl]triazol-4-yl]methyl]-4-(2,4,6-trimethylphenoxy)pyridine-3-carboxamide?
The IUPAC name of 6-(4-cyanoanilino)-N-[[1-[(4-fluorophenyl)methyl]triazol-4-yl]methyl]-4-(2,4,6-trimethylphenoxy)pyridine-3-carboxamide (CID 141484159) is 6-(4-cyanoanilino)-N-[[1-[(4-fluorophenyl)methyl]triazol-4-yl]methyl]-4-(2,4,6-trimethylphenoxy)pyridine-3-carboxamide.
What is the SMILES notation for 6-(4-cyanoanilino)-N-[[1-[(4-fluorophenyl)methyl]triazol-4-yl]methyl]-4-(2,4,6-trimethylphenoxy)pyridine-3-carboxamide?
The canonical SMILES for 6-(4-cyanoanilino)-N-[[1-[(4-fluorophenyl)methyl]triazol-4-yl]methyl]-4-(2,4,6-trimethylphenoxy)pyridine-3-carboxamide is Cc1cc(C)c(Oc2cc(Nc3ccc(C#N)cc3)ncc2C(=O)NCc2cn(Cc3ccc(F)cc3)nn2)c(C)c1.
What is the InChIKey of 6-(4-cyanoanilino)-N-[[1-[(4-fluorophenyl)methyl]triazol-4-yl]methyl]-4-(2,4,6-trimethylphenoxy)pyridine-3-carboxamide?
The InChIKey is VTBBPXTWAGOGRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28FN7O2/c1-20-12-21(2)31(22(3)13-20)42-29-14-30(37-26-10-6-23(15-34)7-11-26)35-17-28(29)32(41)36-16-27-19-40(39-38-27)18-24-4-8-25(33)9-5-24/h4-14,17,19H,16,18H2,1-3H3,(H,35,37)(H,36,41).
What are the key properties of 6-(4-cyanoanilino)-N-[[1-[(4-fluorophenyl)methyl]triazol-4-yl]methyl]-4-(2,4,6-trimethylphenoxy)pyridine-3-carboxamide?
6-(4-cyanoanilino)-N-[[1-[(4-fluorophenyl)methyl]triazol-4-yl]methyl]-4-(2,4,6-trimethylphenoxy)pyridine-3-carboxamide has a molecular weight of 561.62 g/mol, XLogP of 6.12, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-cyanoanilino)-N-[[1-[(4-fluorophenyl)methyl]triazol-4-yl]methyl]-4-(2,4,6-trimethylphenoxy)pyridine-3-carboxamide is sourced from PubChem (CID 141484159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).