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

C27H33N7O3 — CID 24936702

IUPAC1-[5-[(5-tert-butyl-3-cyano-2-methoxybenzoyl)amino]-2-methyl-3-pyridinyl]-N-(2,2-dimethylpropyl)triazole-4-carboxamide
SMILESCOc1c(C#N)cc(C(C)(C)C)cc1C(=O)Nc1cnc(C)c(-n2cc(C(=O)NCC(C)(C)C)nn2)c1
InChIInChI=1S/C27H33N7O3/c1-16-22(34-14-21(32-33-34)25(36)30-15-26(2,3)4)11-19(13-29-16)31-24(35)20-10-18(27(5,6)7)9-17(12-28)23(20)37-8/h9-11,13-14H,15H2,1-8H3,(H,30,36)(H,31,35)
InChIKeyUTGKPFZJBAAQLM-UHFFFAOYSA-N
MW503.61 g/mol
LogP4.18
Rot. Bonds6

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

1-[5-[(5-tert-butyl-3-cyano-2-methoxybenzoyl)amino]-2-methyl-3-pyridinyl]-N-(2,2-dimethylpropyl)triazole-4-carboxamide (PubChem CID 24936702) has the molecular formula C27H33N7O3 and a molecular weight of 503.61 g/mol. Its IUPAC name is 1-[5-[(5-tert-butyl-3-cyano-2-methoxybenzoyl)amino]-2-methyl-3-pyridinyl]-N-(2,2-dimethylpropyl)triazole-4-carboxamide.

Molecular Properties

Compound Name1-[5-[(5-tert-butyl-3-cyano-2-methoxybenzoyl)amino]-2-methyl-3-pyridinyl]-N-(2,2-dimethylpropyl)triazole-4-carboxamide
PubChem CID24936702
Molecular FormulaC27H33N7O3
Molecular Weight503.61 g/mol
Exact Mass503.26
IUPAC Name1-[5-[(5-tert-butyl-3-cyano-2-methoxybenzoyl)amino]-2-methyl-3-pyridinyl]-N-(2,2-dimethylpropyl)triazole-4-carboxamide
SMILESCOc1c(C#N)cc(C(C)(C)C)cc1C(=O)Nc1cnc(C)c(-n2cc(C(=O)NCC(C)(C)C)nn2)c1
InChIInChI=1S/C27H33N7O3/c1-16-22(34-14-21(32-33-34)25(36)30-15-26(2,3)4)11-19(13-29-16)31-24(35)20-10-18(27(5,6)7)9-17(12-28)23(20)37-8/h9-11,13-14H,15H2,1-8H3,(H,30,36)(H,31,35)
InChIKeyUTGKPFZJBAAQLM-UHFFFAOYSA-N
XLogP4.18
TPSA134.82 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.61
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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-(2,2-dimethylpropyl)triazole-4-carboxamide?
The IUPAC name of 1-[5-[(5-tert-butyl-3-cyano-2-methoxybenzoyl)amino]-2-methyl-3-pyridinyl]-N-(2,2-dimethylpropyl)triazole-4-carboxamide (CID 24936702) is 1-[5-[(5-tert-butyl-3-cyano-2-methoxybenzoyl)amino]-2-methyl-3-pyridinyl]-N-(2,2-dimethylpropyl)triazole-4-carboxamide.
What is the SMILES notation for 1-[5-[(5-tert-butyl-3-cyano-2-methoxybenzoyl)amino]-2-methyl-3-pyridinyl]-N-(2,2-dimethylpropyl)triazole-4-carboxamide?
The canonical SMILES for 1-[5-[(5-tert-butyl-3-cyano-2-methoxybenzoyl)amino]-2-methyl-3-pyridinyl]-N-(2,2-dimethylpropyl)triazole-4-carboxamide is COc1c(C#N)cc(C(C)(C)C)cc1C(=O)Nc1cnc(C)c(-n2cc(C(=O)NCC(C)(C)C)nn2)c1.
What is the InChIKey of 1-[5-[(5-tert-butyl-3-cyano-2-methoxybenzoyl)amino]-2-methyl-3-pyridinyl]-N-(2,2-dimethylpropyl)triazole-4-carboxamide?
The InChIKey is UTGKPFZJBAAQLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N7O3/c1-16-22(34-14-21(32-33-34)25(36)30-15-26(2,3)4)11-19(13-29-16)31-24(35)20-10-18(27(5,6)7)9-17(12-28)23(20)37-8/h9-11,13-14H,15H2,1-8H3,(H,30,36)(H,31,35).
What are the key properties of 1-[5-[(5-tert-butyl-3-cyano-2-methoxybenzoyl)amino]-2-methyl-3-pyridinyl]-N-(2,2-dimethylpropyl)triazole-4-carboxamide?
1-[5-[(5-tert-butyl-3-cyano-2-methoxybenzoyl)amino]-2-methyl-3-pyridinyl]-N-(2,2-dimethylpropyl)triazole-4-carboxamide has a molecular weight of 503.61 g/mol, XLogP of 4.18, 6 rotatable bonds, 2 hydrogen bond donors, and 8 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-(2,2-dimethylpropyl)triazole-4-carboxamide is sourced from PubChem (CID 24936702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).