N-[2-(tert-butylcarbamoyl)-4-cyano-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-[(4-cyclopropyltriazol-1-yl)methyl]pyrazole-5-carboxamide

C28H28ClN9O2 — CID 58507289

About N-[2-(tert-butylcarbamoyl)-4-cyano-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-[(4-cyclopropyltriazol-1-yl)methyl]pyrazole-5-carboxamide

N-[2-(tert-butylcarbamoyl)-4-cyano-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-[(4-cyclopropyltriazol-1-yl)methyl]pyrazole-5-carboxamide (PubChem CID 58507289) has the molecular formula C28H28ClN9O2 and a molecular weight of 558.05 g/mol. Its IUPAC name is N-[2-(tert-butylcarbamoyl)-4-cyano-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-[(4-cyclopropyltriazol-1-yl)methyl]pyrazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[2-(tert-butylcarbamoyl)-4-cyano-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-[(4-cyclopropyltriazol-1-yl)methyl]pyrazole-5-carboxamide
• PubChem CID: 58507289
• Molecular Formula: C28H28ClN9O2
• Molecular Weight: 558.05 g/mol
• Exact Mass: 557.21
• IUPAC Name: N-[2-(tert-butylcarbamoyl)-4-cyano-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-[(4-cyclopropyltriazol-1-yl)methyl]pyrazole-5-carboxamide
• SMILES: Cc1cc(C#N)cc(C(=O)NC(C)(C)C)c1NC(=O)c1cc(Cn2cc(C3CC3)nn2)nn1-c1ncccc1Cl
• InChI: InChI=1S/C28H28ClN9O2/c1-16-10-17(13-30)11-20(26(39)33-28(2,3)4)24(16)32-27(40)23-12-19(14-37-15-22(34-36-37)18-7-8-18)35-38(23)25-21(29)6-5-9-31-25/h5-6,9-12,15,18H,7-8,14H2,1-4H3,(H,32,40)(H,33,39)
• InChIKey: XYBBVYUNSHTAMK-UHFFFAOYSA-N
• XLogP: 4.40
• TPSA: 143.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.05
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[2-(tert-butylcarbamoyl)-4-cyano-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-[(4-cyclopropyltriazol-1-yl)methyl]pyrazole-5-carboxamide?

The IUPAC name of N-[2-(tert-butylcarbamoyl)-4-cyano-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-[(4-cyclopropyltriazol-1-yl)methyl]pyrazole-5-carboxamide (CID 58507289) is N-[2-(tert-butylcarbamoyl)-4-cyano-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-[(4-cyclopropyltriazol-1-yl)methyl]pyrazole-5-carboxamide.

What is the SMILES notation for N-[2-(tert-butylcarbamoyl)-4-cyano-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-[(4-cyclopropyltriazol-1-yl)methyl]pyrazole-5-carboxamide?

The canonical SMILES for N-[2-(tert-butylcarbamoyl)-4-cyano-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-[(4-cyclopropyltriazol-1-yl)methyl]pyrazole-5-carboxamide is Cc1cc(C#N)cc(C(=O)NC(C)(C)C)c1NC(=O)c1cc(Cn2cc(C3CC3)nn2)nn1-c1ncccc1Cl.

What is the InChIKey of N-[2-(tert-butylcarbamoyl)-4-cyano-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-[(4-cyclopropyltriazol-1-yl)methyl]pyrazole-5-carboxamide?

The InChIKey is XYBBVYUNSHTAMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClN9O2/c1-16-10-17(13-30)11-20(26(39)33-28(2,3)4)24(16)32-27(40)23-12-19(14-37-15-22(34-36-37)18-7-8-18)35-38(23)25-21(29)6-5-9-31-25/h5-6,9-12,15,18H,7-8,14H2,1-4H3,(H,32,40)(H,33,39).

What are the key properties of N-[2-(tert-butylcarbamoyl)-4-cyano-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-[(4-cyclopropyltriazol-1-yl)methyl]pyrazole-5-carboxamide?

N-[2-(tert-butylcarbamoyl)-4-cyano-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-[(4-cyclopropyltriazol-1-yl)methyl]pyrazole-5-carboxamide has a molecular weight of 558.05 g/mol, XLogP of 4.40, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(tert-butylcarbamoyl)-4-cyano-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-[(4-cyclopropyltriazol-1-yl)methyl]pyrazole-5-carboxamide is sourced from PubChem (CID 58507289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).