1-[5-[(5-tert-butyl-3-cyano-2-methoxybenzoyl)amino]-2-methyl-3-pyridinyl]-N-(2,6-dimethylpiperidin-1-yl)triazole-4-carboxamide

C29H36N8O3 — CID 69188183

IUPAC1-[5-[(5-tert-butyl-3-cyano-2-methoxybenzoyl)amino]-2-methyl-3-pyridinyl]-N-(2,6-dimethylpiperidin-1-yl)triazole-4-carboxamide
SMILESCOc1c(C#N)cc(C(C)(C)C)cc1C(=O)Nc1cnc(C)c(-n2cc(C(=O)NN3C(C)CCCC3C)nn2)c1
InChIInChI=1S/C29H36N8O3/c1-17-9-8-10-18(2)37(17)34-28(39)24-16-36(35-33-24)25-13-22(15-31-19(25)3)32-27(38)23-12-21(29(4,5)6)11-20(14-30)26(23)40-7/h11-13,15-18H,8-10H2,1-7H3,(H,32,38)(H,34,39)
InChIKeyQUQQHAOMPGRYGE-UHFFFAOYSA-N
MW544.66 g/mol
LogP4.31
Rot. Bonds6

About 1-[5-[(5-tert-butyl-3-cyano-2-methoxybenzoyl)amino]-2-methyl-3-pyridinyl]-N-(2,6-dimethylpiperidin-1-yl)triazole-4-carboxamide

1-[5-[(5-tert-butyl-3-cyano-2-methoxybenzoyl)amino]-2-methyl-3-pyridinyl]-N-(2,6-dimethylpiperidin-1-yl)triazole-4-carboxamide (PubChem CID 69188183) has the molecular formula C29H36N8O3 and a molecular weight of 544.66 g/mol. Its IUPAC name is 1-[5-[(5-tert-butyl-3-cyano-2-methoxybenzoyl)amino]-2-methyl-3-pyridinyl]-N-(2,6-dimethylpiperidin-1-yl)triazole-4-carboxamide.

Molecular Properties

Compound Name1-[5-[(5-tert-butyl-3-cyano-2-methoxybenzoyl)amino]-2-methyl-3-pyridinyl]-N-(2,6-dimethylpiperidin-1-yl)triazole-4-carboxamide
PubChem CID69188183
Molecular FormulaC29H36N8O3
Molecular Weight544.66 g/mol
Exact Mass544.29
IUPAC Name1-[5-[(5-tert-butyl-3-cyano-2-methoxybenzoyl)amino]-2-methyl-3-pyridinyl]-N-(2,6-dimethylpiperidin-1-yl)triazole-4-carboxamide
SMILESCOc1c(C#N)cc(C(C)(C)C)cc1C(=O)Nc1cnc(C)c(-n2cc(C(=O)NN3C(C)CCCC3C)nn2)c1
InChIInChI=1S/C29H36N8O3/c1-17-9-8-10-18(2)37(17)34-28(39)24-16-36(35-33-24)25-13-22(15-31-19(25)3)32-27(38)23-12-21(29(4,5)6)11-20(14-30)26(23)40-7/h11-13,15-18H,8-10H2,1-7H3,(H,32,38)(H,34,39)
InChIKeyQUQQHAOMPGRYGE-UHFFFAOYSA-N
XLogP4.31
TPSA138.06 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.66
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[(5-tert-butyl-3-cyano-2-methoxybenzoyl)amino]-2-methyl-3-pyridinyl]-N-(2,6-dimethylpiperidin-1-yl)triazole-4-carboxamide?
The IUPAC name of 1-[5-[(5-tert-butyl-3-cyano-2-methoxybenzoyl)amino]-2-methyl-3-pyridinyl]-N-(2,6-dimethylpiperidin-1-yl)triazole-4-carboxamide (CID 69188183) is 1-[5-[(5-tert-butyl-3-cyano-2-methoxybenzoyl)amino]-2-methyl-3-pyridinyl]-N-(2,6-dimethylpiperidin-1-yl)triazole-4-carboxamide.
What is the SMILES notation for 1-[5-[(5-tert-butyl-3-cyano-2-methoxybenzoyl)amino]-2-methyl-3-pyridinyl]-N-(2,6-dimethylpiperidin-1-yl)triazole-4-carboxamide?
The canonical SMILES for 1-[5-[(5-tert-butyl-3-cyano-2-methoxybenzoyl)amino]-2-methyl-3-pyridinyl]-N-(2,6-dimethylpiperidin-1-yl)triazole-4-carboxamide is COc1c(C#N)cc(C(C)(C)C)cc1C(=O)Nc1cnc(C)c(-n2cc(C(=O)NN3C(C)CCCC3C)nn2)c1.
What is the InChIKey of 1-[5-[(5-tert-butyl-3-cyano-2-methoxybenzoyl)amino]-2-methyl-3-pyridinyl]-N-(2,6-dimethylpiperidin-1-yl)triazole-4-carboxamide?
The InChIKey is QUQQHAOMPGRYGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N8O3/c1-17-9-8-10-18(2)37(17)34-28(39)24-16-36(35-33-24)25-13-22(15-31-19(25)3)32-27(38)23-12-21(29(4,5)6)11-20(14-30)26(23)40-7/h11-13,15-18H,8-10H2,1-7H3,(H,32,38)(H,34,39).
What are the key properties of 1-[5-[(5-tert-butyl-3-cyano-2-methoxybenzoyl)amino]-2-methyl-3-pyridinyl]-N-(2,6-dimethylpiperidin-1-yl)triazole-4-carboxamide?
1-[5-[(5-tert-butyl-3-cyano-2-methoxybenzoyl)amino]-2-methyl-3-pyridinyl]-N-(2,6-dimethylpiperidin-1-yl)triazole-4-carboxamide has a molecular weight of 544.66 g/mol, XLogP of 4.31, 6 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-methoxybenzoyl)amino]-2-methyl-3-pyridinyl]-N-(2,6-dimethylpiperidin-1-yl)triazole-4-carboxamide is sourced from PubChem (CID 69188183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).