3-tert-butyl-5-cyano-N-[6-methyl-5-[4-(4-methylpiperazine-1-carbonyl)triazol-1-yl]-3-pyridinyl]benzamide

C26H30N8O2 — CID 69187596

IUPAC3-tert-butyl-5-cyano-N-[6-methyl-5-[4-(4-methylpiperazine-1-carbonyl)triazol-1-yl]-3-pyridinyl]benzamide
SMILESCc1ncc(NC(=O)c2cc(C#N)cc(C(C)(C)C)c2)cc1-n1cc(C(=O)N2CCN(C)CC2)nn1
InChIInChI=1S/C26H30N8O2/c1-17-23(34-16-22(30-31-34)25(36)33-8-6-32(5)7-9-33)13-21(15-28-17)29-24(35)19-10-18(14-27)11-20(12-19)26(2,3)4/h10-13,15-16H,6-9H2,1-5H3,(H,29,35)
InChIKeySMBZOPVGTHIXOQ-UHFFFAOYSA-N
MW486.58 g/mol
LogP2.78
Rot. Bonds4

About 3-tert-butyl-5-cyano-N-[6-methyl-5-[4-(4-methylpiperazine-1-carbonyl)triazol-1-yl]-3-pyridinyl]benzamide

3-tert-butyl-5-cyano-N-[6-methyl-5-[4-(4-methylpiperazine-1-carbonyl)triazol-1-yl]-3-pyridinyl]benzamide (PubChem CID 69187596) has the molecular formula C26H30N8O2 and a molecular weight of 486.58 g/mol. Its IUPAC name is 3-tert-butyl-5-cyano-N-[6-methyl-5-[4-(4-methylpiperazine-1-carbonyl)triazol-1-yl]-3-pyridinyl]benzamide.

Molecular Properties

Compound Name3-tert-butyl-5-cyano-N-[6-methyl-5-[4-(4-methylpiperazine-1-carbonyl)triazol-1-yl]-3-pyridinyl]benzamide
PubChem CID69187596
Molecular FormulaC26H30N8O2
Molecular Weight486.58 g/mol
Exact Mass486.25
IUPAC Name3-tert-butyl-5-cyano-N-[6-methyl-5-[4-(4-methylpiperazine-1-carbonyl)triazol-1-yl]-3-pyridinyl]benzamide
SMILESCc1ncc(NC(=O)c2cc(C#N)cc(C(C)(C)C)c2)cc1-n1cc(C(=O)N2CCN(C)CC2)nn1
InChIInChI=1S/C26H30N8O2/c1-17-23(34-16-22(30-31-34)25(36)33-8-6-32(5)7-9-33)13-21(15-28-17)29-24(35)19-10-18(14-27)11-20(12-19)26(2,3)4/h10-13,15-16H,6-9H2,1-5H3,(H,29,35)
InChIKeySMBZOPVGTHIXOQ-UHFFFAOYSA-N
XLogP2.78
TPSA120.04 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.58
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-tert-butyl-5-cyano-N-[6-methyl-5-[4-(4-methylpiperazine-1-carbonyl)triazol-1-yl]-3-pyridinyl]benzamide with MolForge

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Related Compounds

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-cyano-5-morpholin-4-ylbenzoyl)amino]-2-methyl-3-pyridinyl]-N,N-dimethyltriazole-4-carboxamide
CID 24936429
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
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
3-tert-butyl-5-cyano-N-[6-methyl-5-(6-methyl-3-pyridinyl)-3-pyridinyl]benzamide
CID 24937326
5-[(3-tert-butyl-5-cyanobenzoyl)amino]-N-[6-[cyclopropyl(methyl)amino]-3-pyridinyl]-2-methylpyridine-3-carboxamide
CID 69034645
3-tert-butyl-5-cyano-N-[6-methyl-5-[1-[[6-(2-methylpropylamino)-3-pyridinyl]amino]ethenyl]-3-pyridinyl]benzamide
CID 89360417
3-(2-cyanopropan-2-yl)-N-[5-[4-[5-[4-(3-methoxypropyl)piperazin-1-yl]-3-pyridinyl]triazol-1-yl]-6-methyl-3-pyridinyl]benzamide
CID 67356341
1-[5-[3-tert-butyl-5-(methylsulfamoyl)anilino]-2-methyl-3-pyridinyl]-N-(2,2-dimethylpropyl)triazole-4-carboxamide
CID 69188563
1-[5-(5-tert-butyl-3-cyano-2-methoxyanilino)-2-methyl-3-pyridinyl]-N-(pyridin-3-ylmethyl)triazole-4-carboxamide
CID 69187362
N-(3-tert-butyl-1,2-oxazol-5-yl)-6-methyl-5-[4-[5-(4-methylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]pyridine-3-carboxamide
CID 58563415
N-[6-methyl-5-[4-[5-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)-3-pyridinyl]triazol-1-yl]-3-pyridinyl]-4-(trifluoromethyl)pyridine-2-carboxamide
CID 70903032

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-5-cyano-N-[6-methyl-5-[4-(4-methylpiperazine-1-carbonyl)triazol-1-yl]-3-pyridinyl]benzamide?
The IUPAC name of 3-tert-butyl-5-cyano-N-[6-methyl-5-[4-(4-methylpiperazine-1-carbonyl)triazol-1-yl]-3-pyridinyl]benzamide (CID 69187596) is 3-tert-butyl-5-cyano-N-[6-methyl-5-[4-(4-methylpiperazine-1-carbonyl)triazol-1-yl]-3-pyridinyl]benzamide.
What is the SMILES notation for 3-tert-butyl-5-cyano-N-[6-methyl-5-[4-(4-methylpiperazine-1-carbonyl)triazol-1-yl]-3-pyridinyl]benzamide?
The canonical SMILES for 3-tert-butyl-5-cyano-N-[6-methyl-5-[4-(4-methylpiperazine-1-carbonyl)triazol-1-yl]-3-pyridinyl]benzamide is Cc1ncc(NC(=O)c2cc(C#N)cc(C(C)(C)C)c2)cc1-n1cc(C(=O)N2CCN(C)CC2)nn1.
What is the InChIKey of 3-tert-butyl-5-cyano-N-[6-methyl-5-[4-(4-methylpiperazine-1-carbonyl)triazol-1-yl]-3-pyridinyl]benzamide?
The InChIKey is SMBZOPVGTHIXOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N8O2/c1-17-23(34-16-22(30-31-34)25(36)33-8-6-32(5)7-9-33)13-21(15-28-17)29-24(35)19-10-18(14-27)11-20(12-19)26(2,3)4/h10-13,15-16H,6-9H2,1-5H3,(H,29,35).
What are the key properties of 3-tert-butyl-5-cyano-N-[6-methyl-5-[4-(4-methylpiperazine-1-carbonyl)triazol-1-yl]-3-pyridinyl]benzamide?
3-tert-butyl-5-cyano-N-[6-methyl-5-[4-(4-methylpiperazine-1-carbonyl)triazol-1-yl]-3-pyridinyl]benzamide has a molecular weight of 486.58 g/mol, XLogP of 2.78, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-5-cyano-N-[6-methyl-5-[4-(4-methylpiperazine-1-carbonyl)triazol-1-yl]-3-pyridinyl]benzamide is sourced from PubChem (CID 69187596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).