2-[4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-3-methoxyphenoxy]-N-propan-2-ylacetamide

C22H24ClN7O3 — CID 139365751

About 2-[4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-3-methoxyphenoxy]-N-propan-2-ylacetamide

2-[4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-3-methoxyphenoxy]-N-propan-2-ylacetamide (PubChem CID 139365751) has the molecular formula C22H24ClN7O3 and a molecular weight of 469.93 g/mol. Its IUPAC name is 2-[4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-3-methoxyphenoxy]-N-propan-2-ylacetamide.

Molecular Properties

• Compound Name: 2-[4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-3-methoxyphenoxy]-N-propan-2-ylacetamide
• PubChem CID: 139365751
• Molecular Formula: C22H24ClN7O3
• Molecular Weight: 469.93 g/mol
• Exact Mass: 469.16
• IUPAC Name: 2-[4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-3-methoxyphenoxy]-N-propan-2-ylacetamide
• SMILES: COc1cc(OCC(=O)NC(C)C)ccc1-c1nc(Nc2ccc3[nH]ncc3c2Cl)n(C)n1
• InChI: InChI=1S/C22H24ClN7O3/c1-12(2)25-19(31)11-33-13-5-6-14(18(9-13)32-4)21-27-22(30(3)29-21)26-17-8-7-16-15(20(17)23)10-24-28-16/h5-10,12H,11H2,1-4H3,(H,24,28)(H,25,31)(H,26,27,29)
• InChIKey: DUKCNBYHLXANMQ-UHFFFAOYSA-N
• XLogP: 3.67
• TPSA: 118.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	469.93
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-3-methoxyphenoxy]-N-propan-2-ylacetamide?

The IUPAC name of 2-[4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-3-methoxyphenoxy]-N-propan-2-ylacetamide (CID 139365751) is 2-[4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-3-methoxyphenoxy]-N-propan-2-ylacetamide.

What is the SMILES notation for 2-[4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-3-methoxyphenoxy]-N-propan-2-ylacetamide?

The canonical SMILES for 2-[4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-3-methoxyphenoxy]-N-propan-2-ylacetamide is COc1cc(OCC(=O)NC(C)C)ccc1-c1nc(Nc2ccc3[nH]ncc3c2Cl)n(C)n1.

What is the InChIKey of 2-[4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-3-methoxyphenoxy]-N-propan-2-ylacetamide?

The InChIKey is DUKCNBYHLXANMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN7O3/c1-12(2)25-19(31)11-33-13-5-6-14(18(9-13)32-4)21-27-22(30(3)29-21)26-17-8-7-16-15(20(17)23)10-24-28-16/h5-10,12H,11H2,1-4H3,(H,24,28)(H,25,31)(H,26,27,29).

What are the key properties of 2-[4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-3-methoxyphenoxy]-N-propan-2-ylacetamide?

2-[4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-3-methoxyphenoxy]-N-propan-2-ylacetamide has a molecular weight of 469.93 g/mol, XLogP of 3.67, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-3-methoxyphenoxy]-N-propan-2-ylacetamide is sourced from PubChem (CID 139365751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).