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

C28H28N8O3 — CID 24936701

IUPAC1-[5-[(5-tert-butyl-3-cyano-2-methoxybenzoyl)amino]-2-methyl-3-pyridinyl]-N-(pyridin-3-ylmethyl)triazole-4-carboxamide
SMILESCOc1c(C#N)cc(C(C)(C)C)cc1C(=O)Nc1cnc(C)c(-n2cc(C(=O)NCc3cccnc3)nn2)c1
InChIInChI=1S/C28H28N8O3/c1-17-24(36-16-23(34-35-36)27(38)32-14-18-7-6-8-30-13-18)11-21(15-31-17)33-26(37)22-10-20(28(2,3)4)9-19(12-29)25(22)39-5/h6-11,13,15-16H,14H2,1-5H3,(H,32,38)(H,33,37)
InChIKeyRQELJACJNKFYKV-UHFFFAOYSA-N
MW524.59 g/mol
LogP3.73
Rot. Bonds7

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

1-[5-[(5-tert-butyl-3-cyano-2-methoxybenzoyl)amino]-2-methyl-3-pyridinyl]-N-(pyridin-3-ylmethyl)triazole-4-carboxamide (PubChem CID 24936701) has the molecular formula C28H28N8O3 and a molecular weight of 524.59 g/mol. Its IUPAC name is 1-[5-[(5-tert-butyl-3-cyano-2-methoxybenzoyl)amino]-2-methyl-3-pyridinyl]-N-(pyridin-3-ylmethyl)triazole-4-carboxamide.

Molecular Properties

Compound Name1-[5-[(5-tert-butyl-3-cyano-2-methoxybenzoyl)amino]-2-methyl-3-pyridinyl]-N-(pyridin-3-ylmethyl)triazole-4-carboxamide
PubChem CID24936701
Molecular FormulaC28H28N8O3
Molecular Weight524.59 g/mol
Exact Mass524.23
IUPAC Name1-[5-[(5-tert-butyl-3-cyano-2-methoxybenzoyl)amino]-2-methyl-3-pyridinyl]-N-(pyridin-3-ylmethyl)triazole-4-carboxamide
SMILESCOc1c(C#N)cc(C(C)(C)C)cc1C(=O)Nc1cnc(C)c(-n2cc(C(=O)NCc3cccnc3)nn2)c1
InChIInChI=1S/C28H28N8O3/c1-17-24(36-16-23(34-35-36)27(38)32-14-18-7-6-8-30-13-18)11-21(15-31-17)33-26(37)22-10-20(28(2,3)4)9-19(12-29)25(22)39-5/h6-11,13,15-16H,14H2,1-5H3,(H,32,38)(H,33,37)
InChIKeyRQELJACJNKFYKV-UHFFFAOYSA-N
XLogP3.73
TPSA147.71 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.59
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

2-{[(4-Fluorophenyl)methyl]oxy}-5-(1-methyl-1H-pyrazol-4-yl)-N-3-pyridinylbenzamide
CID 67107333
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CID 69937003
3-Tert-butyl-1-(3-hydroxypropyl)-5-[4-methoxy-3-(6-methoxy-3-pyridinyl)phenyl]-6,7-dihydropyrazolo[4,5-e][1,4]diazepin-8-one
CID 71624871
2-methoxy-N-(1-methyl-3-pyridin-2-ylpyrazol-4-yl)benzamide
CID 46204754
5-[[4-Methoxy-3-(1-methylpyrazol-3-yl)benzoyl]amino]-6-phenylpyridine-3-carboxamide
CID 172458307
1-(4-fluorophenyl)-N-[(2-methoxyphenyl)methyl]-5-(pyridin-4-yl)-1H-1,2,3-triazole-4-carboxamide
CID 45500646
1-(2-fluorophenyl)-N-[(2-methoxyphenyl)methyl]-5-(pyridin-3-yl)-1H-1,2,3-triazole-4-carboxamide
CID 49659757
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CID 46842607
5-tert-butyl-3-cyano-N-[5-[4-[(4,4-difluorocyclohexyl)carbamoyl]phenyl]-6-methylpyridin-3-yl]-2-methoxybenzamide
CID 69164276
N-(2,2-dimethylpropyl)-1-[5-[(3-fluoro-2-methoxy-5-morpholin-4-ylbenzoyl)amino]-2-methyl-3-pyridinyl]triazole-4-carboxamide
CID 69188024
2-[(4-fluorophenyl)methoxy]-5-(1-propylpyrazol-4-yl)-N-pyridin-3-ylbenzamide
CID 69936247
4-methoxy-N-[6-methyl-5-[4-[5-(4-methylpiperazin-1-yl)pyridin-3-yl]triazol-1-yl]pyridin-3-yl]-3-(trifluoromethyl)benzamide
CID 70902962

Frequently Asked Questions

What is the IUPAC name of 1-[5-[(5-tert-butyl-3-cyano-2-methoxybenzoyl)amino]-2-methyl-3-pyridinyl]-N-(pyridin-3-ylmethyl)triazole-4-carboxamide?
The IUPAC name of 1-[5-[(5-tert-butyl-3-cyano-2-methoxybenzoyl)amino]-2-methyl-3-pyridinyl]-N-(pyridin-3-ylmethyl)triazole-4-carboxamide (CID 24936701) is 1-[5-[(5-tert-butyl-3-cyano-2-methoxybenzoyl)amino]-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-methoxybenzoyl)amino]-2-methyl-3-pyridinyl]-N-(pyridin-3-ylmethyl)triazole-4-carboxamide?
The canonical SMILES for 1-[5-[(5-tert-butyl-3-cyano-2-methoxybenzoyl)amino]-2-methyl-3-pyridinyl]-N-(pyridin-3-ylmethyl)triazole-4-carboxamide is COc1c(C#N)cc(C(C)(C)C)cc1C(=O)Nc1cnc(C)c(-n2cc(C(=O)NCc3cccnc3)nn2)c1.
What is the InChIKey of 1-[5-[(5-tert-butyl-3-cyano-2-methoxybenzoyl)amino]-2-methyl-3-pyridinyl]-N-(pyridin-3-ylmethyl)triazole-4-carboxamide?
The InChIKey is RQELJACJNKFYKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N8O3/c1-17-24(36-16-23(34-35-36)27(38)32-14-18-7-6-8-30-13-18)11-21(15-31-17)33-26(37)22-10-20(28(2,3)4)9-19(12-29)25(22)39-5/h6-11,13,15-16H,14H2,1-5H3,(H,32,38)(H,33,37).
What are the key properties of 1-[5-[(5-tert-butyl-3-cyano-2-methoxybenzoyl)amino]-2-methyl-3-pyridinyl]-N-(pyridin-3-ylmethyl)triazole-4-carboxamide?
1-[5-[(5-tert-butyl-3-cyano-2-methoxybenzoyl)amino]-2-methyl-3-pyridinyl]-N-(pyridin-3-ylmethyl)triazole-4-carboxamide has a molecular weight of 524.59 g/mol, XLogP of 3.73, 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-methoxybenzoyl)amino]-2-methyl-3-pyridinyl]-N-(pyridin-3-ylmethyl)triazole-4-carboxamide is sourced from PubChem (CID 24936701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).