N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]-2-[2-[(2,5-dimethylphenyl)carbamoylamino]phenoxy]acetamide

C31H40ClN7O3 — CID 20690057

About N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]-2-[2-[(2,5-dimethylphenyl)carbamoylamino]phenoxy]acetamide

N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]-2-[2-[(2,5-dimethylphenyl)carbamoylamino]phenoxy]acetamide (PubChem CID 20690057) has the molecular formula C31H40ClN7O3 and a molecular weight of 594.16 g/mol. Its IUPAC name is N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]-2-[2-[(2,5-dimethylphenyl)carbamoylamino]phenoxy]acetamide.

Molecular Properties

• Compound Name: N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]-2-[2-[(2,5-dimethylphenyl)carbamoylamino]phenoxy]acetamide
• PubChem CID: 20690057
• Molecular Formula: C31H40ClN7O3
• Molecular Weight: 594.16 g/mol
• Exact Mass: 593.29
• IUPAC Name: N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]-2-[2-[(2,5-dimethylphenyl)carbamoylamino]phenoxy]acetamide
• SMILES: Cc1ccc(C)c(NC(=O)Nc2ccccc2OCC(=O)NC(C)(C)C(C)(C)c2nnc3c(Cl)c(C(C)(C)C)[nH]n23)c1
• InChI: InChI=1S/C31H40ClN7O3/c1-18-14-15-19(2)21(16-18)34-28(41)33-20-12-10-11-13-22(20)42-17-23(40)35-31(8,9)30(6,7)27-37-36-26-24(32)25(29(3,4)5)38-39(26)27/h10-16,38H,17H2,1-9H3,(H,35,40)(H2,33,34,41)
• InChIKey: JJDWIUDHJQFPGB-UHFFFAOYSA-N
• XLogP: 6.52
• TPSA: 125.44 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.16
LogP ≤ 5	6.52
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]-2-[2-[(2,5-dimethylphenyl)carbamoylamino]phenoxy]acetamide?

The IUPAC name of N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]-2-[2-[(2,5-dimethylphenyl)carbamoylamino]phenoxy]acetamide (CID 20690057) is N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]-2-[2-[(2,5-dimethylphenyl)carbamoylamino]phenoxy]acetamide.

What is the SMILES notation for N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]-2-[2-[(2,5-dimethylphenyl)carbamoylamino]phenoxy]acetamide?

The canonical SMILES for N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]-2-[2-[(2,5-dimethylphenyl)carbamoylamino]phenoxy]acetamide is Cc1ccc(C)c(NC(=O)Nc2ccccc2OCC(=O)NC(C)(C)C(C)(C)c2nnc3c(Cl)c(C(C)(C)C)[nH]n23)c1.

What is the InChIKey of N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]-2-[2-[(2,5-dimethylphenyl)carbamoylamino]phenoxy]acetamide?

The InChIKey is JJDWIUDHJQFPGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40ClN7O3/c1-18-14-15-19(2)21(16-18)34-28(41)33-20-12-10-11-13-22(20)42-17-23(40)35-31(8,9)30(6,7)27-37-36-26-24(32)25(29(3,4)5)38-39(26)27/h10-16,38H,17H2,1-9H3,(H,35,40)(H2,33,34,41).

What are the key properties of N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]-2-[2-[(2,5-dimethylphenyl)carbamoylamino]phenoxy]acetamide?

N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]-2-[2-[(2,5-dimethylphenyl)carbamoylamino]phenoxy]acetamide has a molecular weight of 594.16 g/mol, XLogP of 6.52, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]-2-[2-[(2,5-dimethylphenyl)carbamoylamino]phenoxy]acetamide is sourced from PubChem (CID 20690057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).