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

C22H22F3N7O3 — CID 139365515

IUPAC2-[4-[5-(1H-indazol-5-ylamino)-1-methyl-1,2,4-triazol-3-yl]-2-methoxyphenoxy]-N-(1,1,1-trifluoropropan-2-yl)acetamide
SMILESCOc1cc(-c2nc(Nc3ccc4[nH]ncc4c3)n(C)n2)ccc1OCC(=O)NC(C)C(F)(F)F
InChIInChI=1S/C22H22F3N7O3/c1-12(22(23,24)25)27-19(33)11-35-17-7-4-13(9-18(17)34-3)20-29-21(32(2)31-20)28-15-5-6-16-14(8-15)10-26-30-16/h4-10,12H,11H2,1-3H3,(H,26,30)(H,27,33)(H,28,29,31)
InChIKeyNZCBJIZAFYTGQH-UHFFFAOYSA-N
MW489.46 g/mol
LogP3.56
Rot. Bonds8

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

2-[4-[5-(1H-indazol-5-ylamino)-1-methyl-1,2,4-triazol-3-yl]-2-methoxyphenoxy]-N-(1,1,1-trifluoropropan-2-yl)acetamide (PubChem CID 139365515) has the molecular formula C22H22F3N7O3 and a molecular weight of 489.46 g/mol. Its IUPAC name is 2-[4-[5-(1H-indazol-5-ylamino)-1-methyl-1,2,4-triazol-3-yl]-2-methoxyphenoxy]-N-(1,1,1-trifluoropropan-2-yl)acetamide.

Molecular Properties

Compound Name2-[4-[5-(1H-indazol-5-ylamino)-1-methyl-1,2,4-triazol-3-yl]-2-methoxyphenoxy]-N-(1,1,1-trifluoropropan-2-yl)acetamide
PubChem CID139365515
Molecular FormulaC22H22F3N7O3
Molecular Weight489.46 g/mol
Exact Mass489.17
IUPAC Name2-[4-[5-(1H-indazol-5-ylamino)-1-methyl-1,2,4-triazol-3-yl]-2-methoxyphenoxy]-N-(1,1,1-trifluoropropan-2-yl)acetamide
SMILESCOc1cc(-c2nc(Nc3ccc4[nH]ncc4c3)n(C)n2)ccc1OCC(=O)NC(C)C(F)(F)F
InChIInChI=1S/C22H22F3N7O3/c1-12(22(23,24)25)27-19(33)11-35-17-7-4-13(9-18(17)34-3)20-29-21(32(2)31-20)28-15-5-6-16-14(8-15)10-26-30-16/h4-10,12H,11H2,1-3H3,(H,26,30)(H,27,33)(H,28,29,31)
InChIKeyNZCBJIZAFYTGQH-UHFFFAOYSA-N
XLogP3.56
TPSA118.98 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.46
LogP ≤ 53.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-[4-[5-(1H-indazol-5-ylamino)-1-methyl-1,2,4-triazol-3-yl]-2-methoxyphenoxy]-N-(1,1,1-trifluoropropan-2-yl)acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-(1H-indazol-5-ylamino)-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-(1H-indazol-5-ylamino)-1-methyl-1,2,4-triazol-3-yl]-2-methoxyphenoxy]-N-(1,1,1-trifluoropropan-2-yl)acetamide (CID 139365515) is 2-[4-[5-(1H-indazol-5-ylamino)-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-(1H-indazol-5-ylamino)-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-(1H-indazol-5-ylamino)-1-methyl-1,2,4-triazol-3-yl]-2-methoxyphenoxy]-N-(1,1,1-trifluoropropan-2-yl)acetamide is COc1cc(-c2nc(Nc3ccc4[nH]ncc4c3)n(C)n2)ccc1OCC(=O)NC(C)C(F)(F)F.
What is the InChIKey of 2-[4-[5-(1H-indazol-5-ylamino)-1-methyl-1,2,4-triazol-3-yl]-2-methoxyphenoxy]-N-(1,1,1-trifluoropropan-2-yl)acetamide?
The InChIKey is NZCBJIZAFYTGQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N7O3/c1-12(22(23,24)25)27-19(33)11-35-17-7-4-13(9-18(17)34-3)20-29-21(32(2)31-20)28-15-5-6-16-14(8-15)10-26-30-16/h4-10,12H,11H2,1-3H3,(H,26,30)(H,27,33)(H,28,29,31).
What are the key properties of 2-[4-[5-(1H-indazol-5-ylamino)-1-methyl-1,2,4-triazol-3-yl]-2-methoxyphenoxy]-N-(1,1,1-trifluoropropan-2-yl)acetamide?
2-[4-[5-(1H-indazol-5-ylamino)-1-methyl-1,2,4-triazol-3-yl]-2-methoxyphenoxy]-N-(1,1,1-trifluoropropan-2-yl)acetamide has a molecular weight of 489.46 g/mol, XLogP of 3.56, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-(1H-indazol-5-ylamino)-1-methyl-1,2,4-triazol-3-yl]-2-methoxyphenoxy]-N-(1,1,1-trifluoropropan-2-yl)acetamide is sourced from PubChem (CID 139365515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).