1-[5-(5-tert-butyl-3-cyano-2-methoxyanilino)-2-methyl-3-pyridinyl]-N-(pyridin-3-ylmethyl)triazole-4-carboxamide

C27H28N8O2 — CID 69187362

IUPAC1-[5-(5-tert-butyl-3-cyano-2-methoxyanilino)-2-methyl-3-pyridinyl]-N-(pyridin-3-ylmethyl)triazole-4-carboxamide
SMILESCOc1c(C#N)cc(C(C)(C)C)cc1Nc1cnc(C)c(-n2cc(C(=O)NCc3cccnc3)nn2)c1
InChIInChI=1S/C27H28N8O2/c1-17-24(35-16-23(33-34-35)26(36)31-14-18-7-6-8-29-13-18)11-21(15-30-17)32-22-10-20(27(2,3)4)9-19(12-28)25(22)37-5/h6-11,13,15-16,32H,14H2,1-5H3,(H,31,36)
InChIKeyNKFNRLRIEYCOTP-UHFFFAOYSA-N
MW496.58 g/mol
LogP4.22
Rot. Bonds7

About 1-[5-(5-tert-butyl-3-cyano-2-methoxyanilino)-2-methyl-3-pyridinyl]-N-(pyridin-3-ylmethyl)triazole-4-carboxamide

1-[5-(5-tert-butyl-3-cyano-2-methoxyanilino)-2-methyl-3-pyridinyl]-N-(pyridin-3-ylmethyl)triazole-4-carboxamide (PubChem CID 69187362) has the molecular formula C27H28N8O2 and a molecular weight of 496.58 g/mol. Its IUPAC name is 1-[5-(5-tert-butyl-3-cyano-2-methoxyanilino)-2-methyl-3-pyridinyl]-N-(pyridin-3-ylmethyl)triazole-4-carboxamide.

Molecular Properties

Compound Name1-[5-(5-tert-butyl-3-cyano-2-methoxyanilino)-2-methyl-3-pyridinyl]-N-(pyridin-3-ylmethyl)triazole-4-carboxamide
PubChem CID69187362
Molecular FormulaC27H28N8O2
Molecular Weight496.58 g/mol
Exact Mass496.23
IUPAC Name1-[5-(5-tert-butyl-3-cyano-2-methoxyanilino)-2-methyl-3-pyridinyl]-N-(pyridin-3-ylmethyl)triazole-4-carboxamide
SMILESCOc1c(C#N)cc(C(C)(C)C)cc1Nc1cnc(C)c(-n2cc(C(=O)NCc3cccnc3)nn2)c1
InChIInChI=1S/C27H28N8O2/c1-17-24(35-16-23(33-34-35)26(36)31-14-18-7-6-8-29-13-18)11-21(15-30-17)32-22-10-20(27(2,3)4)9-19(12-28)25(22)37-5/h6-11,13,15-16,32H,14H2,1-5H3,(H,31,36)
InChIKeyNKFNRLRIEYCOTP-UHFFFAOYSA-N
XLogP4.22
TPSA130.64 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.58
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

1-[5-[(3-fluoro-2-methoxy-5-morpholin-4-ylbenzoyl)amino]-2-methyl-3-pyridinyl]-N-(pyridin-3-ylmethyl)triazole-4-carboxamide
CID 91567682
1-[5-[(3-tert-butyl-5-cyanobenzoyl)amino]-2-methyl-3-pyridinyl]-N-[(1-piperidin-1-ylcyclohexyl)methyl]triazole-4-carboxamide
CID 90843514
1-[5-[3-tert-butyl-5-(methylsulfamoyl)anilino]-2-methyl-3-pyridinyl]-N-(2,2-dimethylpropyl)triazole-4-carboxamide
CID 69188563
N-(1-azabicyclo[2.2.2]octan-3-yl)-1-[5-(3-tert-butyl-5-cyanoanilino)-2-methyl-3-pyridinyl]triazole-4-carboxamide
CID 69188476
5-tert-butyl-2-methoxy-N-[6-methyl-5-[4-(pyridin-3-ylmethylcarbamoyl)phenyl]-3-pyridinyl]benzamide
CID 24937958
5-[(3,4-dimethoxyphenyl)methylamino]-N-(pyridin-3-ylmethyl)pyridine-2-carboxamide
CID 109191185
5-(2,5-dimethoxyanilino)-N-(pyridin-3-ylmethyl)pyridine-2-carboxamide
CID 109191257
1-(3,5-dimethylphenyl)-N-[(3-methoxyphenyl)methyl]triazole-4-carboxamide
CID 53365318
4-N-(3-methoxypropyl)-2-N-(pyridin-3-ylmethyl)pyridine-2,4-dicarboxamide
CID 109082510
N-(pyridin-3-ylmethyl)-6-(3,4,5-trimethoxyanilino)pyridine-2-carboxamide
CID 117085171
5-(4-methoxyanilino)-N-(pyridin-3-ylmethyl)pyridine-2-carboxamide
CID 109191251
4-N-(4-tert-butylphenyl)-1-N-(pyridin-3-ylmethyl)benzene-1,4-dicarboxamide
CID 109047675

Frequently Asked Questions

What is the IUPAC name of 1-[5-(5-tert-butyl-3-cyano-2-methoxyanilino)-2-methyl-3-pyridinyl]-N-(pyridin-3-ylmethyl)triazole-4-carboxamide?
The IUPAC name of 1-[5-(5-tert-butyl-3-cyano-2-methoxyanilino)-2-methyl-3-pyridinyl]-N-(pyridin-3-ylmethyl)triazole-4-carboxamide (CID 69187362) is 1-[5-(5-tert-butyl-3-cyano-2-methoxyanilino)-2-methyl-3-pyridinyl]-N-(pyridin-3-ylmethyl)triazole-4-carboxamide.
What is the SMILES notation for 1-[5-(5-tert-butyl-3-cyano-2-methoxyanilino)-2-methyl-3-pyridinyl]-N-(pyridin-3-ylmethyl)triazole-4-carboxamide?
The canonical SMILES for 1-[5-(5-tert-butyl-3-cyano-2-methoxyanilino)-2-methyl-3-pyridinyl]-N-(pyridin-3-ylmethyl)triazole-4-carboxamide is COc1c(C#N)cc(C(C)(C)C)cc1Nc1cnc(C)c(-n2cc(C(=O)NCc3cccnc3)nn2)c1.
What is the InChIKey of 1-[5-(5-tert-butyl-3-cyano-2-methoxyanilino)-2-methyl-3-pyridinyl]-N-(pyridin-3-ylmethyl)triazole-4-carboxamide?
The InChIKey is NKFNRLRIEYCOTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N8O2/c1-17-24(35-16-23(33-34-35)26(36)31-14-18-7-6-8-29-13-18)11-21(15-30-17)32-22-10-20(27(2,3)4)9-19(12-28)25(22)37-5/h6-11,13,15-16,32H,14H2,1-5H3,(H,31,36).
What are the key properties of 1-[5-(5-tert-butyl-3-cyano-2-methoxyanilino)-2-methyl-3-pyridinyl]-N-(pyridin-3-ylmethyl)triazole-4-carboxamide?
1-[5-(5-tert-butyl-3-cyano-2-methoxyanilino)-2-methyl-3-pyridinyl]-N-(pyridin-3-ylmethyl)triazole-4-carboxamide has a molecular weight of 496.58 g/mol, XLogP of 4.22, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(5-tert-butyl-3-cyano-2-methoxyanilino)-2-methyl-3-pyridinyl]-N-(pyridin-3-ylmethyl)triazole-4-carboxamide is sourced from PubChem (CID 69187362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).