2-[4-[5-[(4-chloro-1H-indazol-5-yl)methyl]-1-methyl-1,2,4-triazol-3-yl]-2-methoxyphenoxy]-N-(3-hydroxycyclobutyl)acetamide;2-[4-[5-[(4-chloro-1H-indazol-5-yl)methyl]-1-methyl-1,2,4-triazol-3-yl]-2-methoxyphenoxy]-N-(2-hydroxycyclohexyl)acetamide

C50H54Cl2N12O8 — CID 159288701

About 2-[4-[5-[(4-chloro-1H-indazol-5-yl)methyl]-1-methyl-1,2,4-triazol-3-yl]-2-methoxyphenoxy]-N-(3-hydroxycyclobutyl)acetamide;2-[4-[5-[(4-chloro-1H-indazol-5-yl)methyl]-1-methyl-1,2,4-triazol-3-yl]-2-methoxyphenoxy]-N-(2-hydroxycyclohexyl)acetamide

2-[4-[5-[(4-chloro-1H-indazol-5-yl)methyl]-1-methyl-1,2,4-triazol-3-yl]-2-methoxyphenoxy]-N-(3-hydroxycyclobutyl)acetamide;2-[4-[5-[(4-chloro-1H-indazol-5-yl)methyl]-1-methyl-1,2,4-triazol-3-yl]-2-methoxyphenoxy]-N-(2-hydroxycyclohexyl)acetamide (PubChem CID 159288701) has the molecular formula C50H54Cl2N12O8 and a molecular weight of 1021.96 g/mol. Its IUPAC name is 2-[4-[5-[(4-chloro-1H-indazol-5-yl)methyl]-1-methyl-1,2,4-triazol-3-yl]-2-methoxyphenoxy]-N-(3-hydroxycyclobutyl)acetamide;2-[4-[5-[(4-chloro-1H-indazol-5-yl)methyl]-1-methyl-1,2,4-triazol-3-yl]-2-methoxyphenoxy]-N-(2-hydroxycyclohexyl)acetamide.

Molecular Properties

• Compound Name: 2-[4-[5-[(4-chloro-1H-indazol-5-yl)methyl]-1-methyl-1,2,4-triazol-3-yl]-2-methoxyphenoxy]-N-(3-hydroxycyclobutyl)acetamide;2-[4-[5-[(4-chloro-1H-indazol-5-yl)methyl]-1-methyl-1,2,4-triazol-3-yl]-2-methoxyphenoxy]-N-(2-hydroxycyclohexyl)acetamide
• PubChem CID: 159288701
• Molecular Formula: C50H54Cl2N12O8
• Molecular Weight: 1021.96 g/mol
• Exact Mass: 1020.36
• IUPAC Name: 2-[4-[5-[(4-chloro-1H-indazol-5-yl)methyl]-1-methyl-1,2,4-triazol-3-yl]-2-methoxyphenoxy]-N-(3-hydroxycyclobutyl)acetamide;2-[4-[5-[(4-chloro-1H-indazol-5-yl)methyl]-1-methyl-1,2,4-triazol-3-yl]-2-methoxyphenoxy]-N-(2-hydroxycyclohexyl)acetamide
• SMILES: COc1cc(-c2nc(Cc3ccc4[nH]ncc4c3Cl)n(C)n2)ccc1OCC(=O)NC1CC(O)C1.COc1cc(-c2nc(Cc3ccc4[nH]ncc4c3Cl)n(C)n2)ccc1OCC(=O)NC1CCCCC1O
• InChI: InChI=1S/C26H29ClN6O4.C24H25ClN6O4/c1-33-23(12-15-7-9-18-17(25(15)27)13-28-31-18)30-26(32-33)16-8-10-21(22(11-16)36-2)37-14-24(35)29-19-5-3-4-6-20(19)34;1-31-21(8-13-3-5-18-17(23(13)25)11-26-29-18)28-24(30-31)14-4-6-19(20(7-14)34-2)35-12-22(33)27-15-9-16(32)10-15/h7-11,13,19-20,34H,3-6,12,14H2,1-2H3,(H,28,31)(H,29,35);3-7,11,15-16,32H,8-10,12H2,1-2H3,(H,26,29)(H,27,33)
• InChIKey: KZVKJNFPYSMFRZ-UHFFFAOYSA-N
• XLogP: 6.04
• TPSA: 254.36 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 16
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1021.96
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-[(4-chloro-1H-indazol-5-yl)methyl]-1-methyl-1,2,4-triazol-3-yl]-2-methoxyphenoxy]-N-(3-hydroxycyclobutyl)acetamide;2-[4-[5-[(4-chloro-1H-indazol-5-yl)methyl]-1-methyl-1,2,4-triazol-3-yl]-2-methoxyphenoxy]-N-(2-hydroxycyclohexyl)acetamide?

The IUPAC name of 2-[4-[5-[(4-chloro-1H-indazol-5-yl)methyl]-1-methyl-1,2,4-triazol-3-yl]-2-methoxyphenoxy]-N-(3-hydroxycyclobutyl)acetamide;2-[4-[5-[(4-chloro-1H-indazol-5-yl)methyl]-1-methyl-1,2,4-triazol-3-yl]-2-methoxyphenoxy]-N-(2-hydroxycyclohexyl)acetamide (CID 159288701) is 2-[4-[5-[(4-chloro-1H-indazol-5-yl)methyl]-1-methyl-1,2,4-triazol-3-yl]-2-methoxyphenoxy]-N-(3-hydroxycyclobutyl)acetamide;2-[4-[5-[(4-chloro-1H-indazol-5-yl)methyl]-1-methyl-1,2,4-triazol-3-yl]-2-methoxyphenoxy]-N-(2-hydroxycyclohexyl)acetamide.

What is the SMILES notation for 2-[4-[5-[(4-chloro-1H-indazol-5-yl)methyl]-1-methyl-1,2,4-triazol-3-yl]-2-methoxyphenoxy]-N-(3-hydroxycyclobutyl)acetamide;2-[4-[5-[(4-chloro-1H-indazol-5-yl)methyl]-1-methyl-1,2,4-triazol-3-yl]-2-methoxyphenoxy]-N-(2-hydroxycyclohexyl)acetamide?

The canonical SMILES for 2-[4-[5-[(4-chloro-1H-indazol-5-yl)methyl]-1-methyl-1,2,4-triazol-3-yl]-2-methoxyphenoxy]-N-(3-hydroxycyclobutyl)acetamide;2-[4-[5-[(4-chloro-1H-indazol-5-yl)methyl]-1-methyl-1,2,4-triazol-3-yl]-2-methoxyphenoxy]-N-(2-hydroxycyclohexyl)acetamide is COc1cc(-c2nc(Cc3ccc4[nH]ncc4c3Cl)n(C)n2)ccc1OCC(=O)NC1CC(O)C1.COc1cc(-c2nc(Cc3ccc4[nH]ncc4c3Cl)n(C)n2)ccc1OCC(=O)NC1CCCCC1O.

What is the InChIKey of 2-[4-[5-[(4-chloro-1H-indazol-5-yl)methyl]-1-methyl-1,2,4-triazol-3-yl]-2-methoxyphenoxy]-N-(3-hydroxycyclobutyl)acetamide;2-[4-[5-[(4-chloro-1H-indazol-5-yl)methyl]-1-methyl-1,2,4-triazol-3-yl]-2-methoxyphenoxy]-N-(2-hydroxycyclohexyl)acetamide?

The InChIKey is KZVKJNFPYSMFRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClN6O4.C24H25ClN6O4/c1-33-23(12-15-7-9-18-17(25(15)27)13-28-31-18)30-26(32-33)16-8-10-21(22(11-16)36-2)37-14-24(35)29-19-5-3-4-6-20(19)34;1-31-21(8-13-3-5-18-17(23(13)25)11-26-29-18)28-24(30-31)14-4-6-19(20(7-14)34-2)35-12-22(33)27-15-9-16(32)10-15/h7-11,13,19-20,34H,3-6,12,14H2,1-2H3,(H,28,31)(H,29,35);3-7,11,15-16,32H,8-10,12H2,1-2H3,(H,26,29)(H,27,33).

What are the key properties of 2-[4-[5-[(4-chloro-1H-indazol-5-yl)methyl]-1-methyl-1,2,4-triazol-3-yl]-2-methoxyphenoxy]-N-(3-hydroxycyclobutyl)acetamide;2-[4-[5-[(4-chloro-1H-indazol-5-yl)methyl]-1-methyl-1,2,4-triazol-3-yl]-2-methoxyphenoxy]-N-(2-hydroxycyclohexyl)acetamide?

2-[4-[5-[(4-chloro-1H-indazol-5-yl)methyl]-1-methyl-1,2,4-triazol-3-yl]-2-methoxyphenoxy]-N-(3-hydroxycyclobutyl)acetamide;2-[4-[5-[(4-chloro-1H-indazol-5-yl)methyl]-1-methyl-1,2,4-triazol-3-yl]-2-methoxyphenoxy]-N-(2-hydroxycyclohexyl)acetamide has a molecular weight of 1021.96 g/mol, XLogP of 6.04, 16 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[5-[(4-chloro-1H-indazol-5-yl)methyl]-1-methyl-1,2,4-triazol-3-yl]-2-methoxyphenoxy]-N-(3-hydroxycyclobutyl)acetamide;2-[4-[5-[(4-chloro-1H-indazol-5-yl)methyl]-1-methyl-1,2,4-triazol-3-yl]-2-methoxyphenoxy]-N-(2-hydroxycyclohexyl)acetamide is sourced from PubChem (CID 159288701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).