5-[(5-tert-butyl-3-cyano-2-methoxybenzoyl)amino]-N-(4-methoxyphenyl)-2-methylpyridine-3-carboxamide

C27H28N4O4 — CID 16665454

IUPAC5-[(5-tert-butyl-3-cyano-2-methoxybenzoyl)amino]-N-(4-methoxyphenyl)-2-methylpyridine-3-carboxamide
SMILESCOc1ccc(NC(=O)c2cc(NC(=O)c3cc(C(C)(C)C)cc(C#N)c3OC)cnc2C)cc1
InChIInChI=1S/C27H28N4O4/c1-16-22(25(32)30-19-7-9-21(34-5)10-8-19)13-20(15-29-16)31-26(33)23-12-18(27(2,3)4)11-17(14-28)24(23)35-6/h7-13,15H,1-6H3,(H,30,32)(H,31,33)
InChIKeyMLRPRNZGGDRATQ-UHFFFAOYSA-N
MW472.55 g/mol
LogP5.08
Rot. Bonds6

About 5-[(5-tert-butyl-3-cyano-2-methoxybenzoyl)amino]-N-(4-methoxyphenyl)-2-methylpyridine-3-carboxamide

5-[(5-tert-butyl-3-cyano-2-methoxybenzoyl)amino]-N-(4-methoxyphenyl)-2-methylpyridine-3-carboxamide (PubChem CID 16665454) has the molecular formula C27H28N4O4 and a molecular weight of 472.55 g/mol. Its IUPAC name is 5-[(5-tert-butyl-3-cyano-2-methoxybenzoyl)amino]-N-(4-methoxyphenyl)-2-methylpyridine-3-carboxamide.

Molecular Properties

Compound Name5-[(5-tert-butyl-3-cyano-2-methoxybenzoyl)amino]-N-(4-methoxyphenyl)-2-methylpyridine-3-carboxamide
PubChem CID16665454
Molecular FormulaC27H28N4O4
Molecular Weight472.55 g/mol
Exact Mass472.21
IUPAC Name5-[(5-tert-butyl-3-cyano-2-methoxybenzoyl)amino]-N-(4-methoxyphenyl)-2-methylpyridine-3-carboxamide
SMILESCOc1ccc(NC(=O)c2cc(NC(=O)c3cc(C(C)(C)C)cc(C#N)c3OC)cnc2C)cc1
InChIInChI=1S/C27H28N4O4/c1-16-22(25(32)30-19-7-9-21(34-5)10-8-19)13-20(15-29-16)31-26(33)23-12-18(27(2,3)4)11-17(14-28)24(23)35-6/h7-13,15H,1-6H3,(H,30,32)(H,31,33)
InChIKeyMLRPRNZGGDRATQ-UHFFFAOYSA-N
XLogP5.08
TPSA113.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.55
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[(5-tert-butyl-3-cyano-2-methoxybenzoyl)amino]-N-(4-methoxyphenyl)-2-methylpyridine-3-carboxamide?
The IUPAC name of 5-[(5-tert-butyl-3-cyano-2-methoxybenzoyl)amino]-N-(4-methoxyphenyl)-2-methylpyridine-3-carboxamide (CID 16665454) is 5-[(5-tert-butyl-3-cyano-2-methoxybenzoyl)amino]-N-(4-methoxyphenyl)-2-methylpyridine-3-carboxamide.
What is the SMILES notation for 5-[(5-tert-butyl-3-cyano-2-methoxybenzoyl)amino]-N-(4-methoxyphenyl)-2-methylpyridine-3-carboxamide?
The canonical SMILES for 5-[(5-tert-butyl-3-cyano-2-methoxybenzoyl)amino]-N-(4-methoxyphenyl)-2-methylpyridine-3-carboxamide is COc1ccc(NC(=O)c2cc(NC(=O)c3cc(C(C)(C)C)cc(C#N)c3OC)cnc2C)cc1.
What is the InChIKey of 5-[(5-tert-butyl-3-cyano-2-methoxybenzoyl)amino]-N-(4-methoxyphenyl)-2-methylpyridine-3-carboxamide?
The InChIKey is MLRPRNZGGDRATQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O4/c1-16-22(25(32)30-19-7-9-21(34-5)10-8-19)13-20(15-29-16)31-26(33)23-12-18(27(2,3)4)11-17(14-28)24(23)35-6/h7-13,15H,1-6H3,(H,30,32)(H,31,33).
What are the key properties of 5-[(5-tert-butyl-3-cyano-2-methoxybenzoyl)amino]-N-(4-methoxyphenyl)-2-methylpyridine-3-carboxamide?
5-[(5-tert-butyl-3-cyano-2-methoxybenzoyl)amino]-N-(4-methoxyphenyl)-2-methylpyridine-3-carboxamide has a molecular weight of 472.55 g/mol, XLogP of 5.08, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-tert-butyl-3-cyano-2-methoxybenzoyl)amino]-N-(4-methoxyphenyl)-2-methylpyridine-3-carboxamide is sourced from PubChem (CID 16665454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).