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

C47H47Cl2F3N12O7 — CID 161256083

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

2-[4-[5-[(4-chloro-1H-indazol-5-yl)methyl]-1-methyl-1,2,4-triazol-3-yl]-2-methoxyphenoxy]-N-[(1-hydroxycyclopropyl)methyl]acetamide;2-[4-[5-[(4-chloro-1H-indazol-5-yl)methyl]-1-methyl-1,2,4-triazol-3-yl]-2-methoxyphenoxy]-N-(1,1,1-trifluoropropan-2-yl)acetamide (PubChem CID 161256083) has the molecular formula C47H47Cl2F3N12O7 and a molecular weight of 1019.87 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-[(1-hydroxycyclopropyl)methyl]acetamide;2-[4-[5-[(4-chloro-1H-indazol-5-yl)methyl]-1-methyl-1,2,4-triazol-3-yl]-2-methoxyphenoxy]-N-(1,1,1-trifluoropropan-2-yl)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-[(1-hydroxycyclopropyl)methyl]acetamide;2-[4-[5-[(4-chloro-1H-indazol-5-yl)methyl]-1-methyl-1,2,4-triazol-3-yl]-2-methoxyphenoxy]-N-(1,1,1-trifluoropropan-2-yl)acetamide
• PubChem CID: 161256083
• Molecular Formula: C47H47Cl2F3N12O7
• Molecular Weight: 1019.87 g/mol
• Exact Mass: 1018.30
• IUPAC Name: 2-[4-[5-[(4-chloro-1H-indazol-5-yl)methyl]-1-methyl-1,2,4-triazol-3-yl]-2-methoxyphenoxy]-N-[(1-hydroxycyclopropyl)methyl]acetamide;2-[4-[5-[(4-chloro-1H-indazol-5-yl)methyl]-1-methyl-1,2,4-triazol-3-yl]-2-methoxyphenoxy]-N-(1,1,1-trifluoropropan-2-yl)acetamide
• SMILES: COc1cc(-c2nc(Cc3ccc4[nH]ncc4c3Cl)n(C)n2)ccc1OCC(=O)NC(C)C(F)(F)F.COc1cc(-c2nc(Cc3ccc4[nH]ncc4c3Cl)n(C)n2)ccc1OCC(=O)NCC1(O)CC1
• InChI: InChI=1S/C24H25ClN6O4.C23H22ClF3N6O3/c1-31-20(10-14-3-5-17-16(22(14)25)11-27-29-17)28-23(30-31)15-4-6-18(19(9-15)34-2)35-12-21(32)26-13-24(33)7-8-24;1-12(23(25,26)27)29-20(34)11-36-17-7-5-14(8-18(17)35-3)22-30-19(33(2)32-22)9-13-4-6-16-15(21(13)24)10-28-31-16/h3-6,9,11,33H,7-8,10,12-13H2,1-2H3,(H,26,32)(H,27,29);4-8,10,12H,9,11H2,1-3H3,(H,28,31)(H,29,34)
• InChIKey: VBXYOLZRBCTOGX-UHFFFAOYSA-N
• XLogP: 6.69
• TPSA: 234.13 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 17
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1019.87
LogP ≤ 5	6.69
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

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-[(1-hydroxycyclopropyl)methyl]acetamide;2-[4-[5-[(4-chloro-1H-indazol-5-yl)methyl]-1-methyl-1,2,4-triazol-3-yl]-2-methoxyphenoxy]-N-(1,1,1-trifluoropropan-2-yl)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-[(1-hydroxycyclopropyl)methyl]acetamide;2-[4-[5-[(4-chloro-1H-indazol-5-yl)methyl]-1-methyl-1,2,4-triazol-3-yl]-2-methoxyphenoxy]-N-(1,1,1-trifluoropropan-2-yl)acetamide (CID 161256083) is 2-[4-[5-[(4-chloro-1H-indazol-5-yl)methyl]-1-methyl-1,2,4-triazol-3-yl]-2-methoxyphenoxy]-N-[(1-hydroxycyclopropyl)methyl]acetamide;2-[4-[5-[(4-chloro-1H-indazol-5-yl)methyl]-1-methyl-1,2,4-triazol-3-yl]-2-methoxyphenoxy]-N-(1,1,1-trifluoropropan-2-yl)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-[(1-hydroxycyclopropyl)methyl]acetamide;2-[4-[5-[(4-chloro-1H-indazol-5-yl)methyl]-1-methyl-1,2,4-triazol-3-yl]-2-methoxyphenoxy]-N-(1,1,1-trifluoropropan-2-yl)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-[(1-hydroxycyclopropyl)methyl]acetamide;2-[4-[5-[(4-chloro-1H-indazol-5-yl)methyl]-1-methyl-1,2,4-triazol-3-yl]-2-methoxyphenoxy]-N-(1,1,1-trifluoropropan-2-yl)acetamide is COc1cc(-c2nc(Cc3ccc4[nH]ncc4c3Cl)n(C)n2)ccc1OCC(=O)NC(C)C(F)(F)F.COc1cc(-c2nc(Cc3ccc4[nH]ncc4c3Cl)n(C)n2)ccc1OCC(=O)NCC1(O)CC1.

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

The InChIKey is VBXYOLZRBCTOGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN6O4.C23H22ClF3N6O3/c1-31-20(10-14-3-5-17-16(22(14)25)11-27-29-17)28-23(30-31)15-4-6-18(19(9-15)34-2)35-12-21(32)26-13-24(33)7-8-24;1-12(23(25,26)27)29-20(34)11-36-17-7-5-14(8-18(17)35-3)22-30-19(33(2)32-22)9-13-4-6-16-15(21(13)24)10-28-31-16/h3-6,9,11,33H,7-8,10,12-13H2,1-2H3,(H,26,32)(H,27,29);4-8,10,12H,9,11H2,1-3H3,(H,28,31)(H,29,34).

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

2-[4-[5-[(4-chloro-1H-indazol-5-yl)methyl]-1-methyl-1,2,4-triazol-3-yl]-2-methoxyphenoxy]-N-[(1-hydroxycyclopropyl)methyl]acetamide;2-[4-[5-[(4-chloro-1H-indazol-5-yl)methyl]-1-methyl-1,2,4-triazol-3-yl]-2-methoxyphenoxy]-N-(1,1,1-trifluoropropan-2-yl)acetamide has a molecular weight of 1019.87 g/mol, XLogP of 6.69, 17 rotatable bonds, 5 hydrogen bond donors, and 15 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-[(1-hydroxycyclopropyl)methyl]acetamide;2-[4-[5-[(4-chloro-1H-indazol-5-yl)methyl]-1-methyl-1,2,4-triazol-3-yl]-2-methoxyphenoxy]-N-(1,1,1-trifluoropropan-2-yl)acetamide is sourced from PubChem (CID 161256083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).