2-[4-[5-(1H-indazol-5-ylamino)-1-methyl-1,2,4-triazol-3-yl]-3-(trifluoromethyl)phenoxy]-N-propan-2-ylacetamide

C22H22F3N7O2 — CID 155792060

IUPAC2-[4-[5-(1H-indazol-5-ylamino)-1-methyl-1,2,4-triazol-3-yl]-3-(trifluoromethyl)phenoxy]-N-propan-2-ylacetamide
SMILESCC(C)NC(=O)COc1ccc(-c2nc(Nc3ccc4[nH]ncc4c3)n(C)n2)c(C(F)(F)F)c1
InChIInChI=1S/C22H22F3N7O2/c1-12(2)27-19(33)11-34-15-5-6-16(17(9-15)22(23,24)25)20-29-21(32(3)31-20)28-14-4-7-18-13(8-14)10-26-30-18/h4-10,12H,11H2,1-3H3,(H,26,30)(H,27,33)(H,28,29,31)
InChIKeyFWDAWTBPBXROGP-UHFFFAOYSA-N
MW473.46 g/mol
LogP4.02
Rot. Bonds7

About 2-[4-[5-(1H-indazol-5-ylamino)-1-methyl-1,2,4-triazol-3-yl]-3-(trifluoromethyl)phenoxy]-N-propan-2-ylacetamide

2-[4-[5-(1H-indazol-5-ylamino)-1-methyl-1,2,4-triazol-3-yl]-3-(trifluoromethyl)phenoxy]-N-propan-2-ylacetamide (PubChem CID 155792060) has the molecular formula C22H22F3N7O2 and a molecular weight of 473.46 g/mol. Its IUPAC name is 2-[4-[5-(1H-indazol-5-ylamino)-1-methyl-1,2,4-triazol-3-yl]-3-(trifluoromethyl)phenoxy]-N-propan-2-ylacetamide.

Molecular Properties

Compound Name2-[4-[5-(1H-indazol-5-ylamino)-1-methyl-1,2,4-triazol-3-yl]-3-(trifluoromethyl)phenoxy]-N-propan-2-ylacetamide
PubChem CID155792060
Molecular FormulaC22H22F3N7O2
Molecular Weight473.46 g/mol
Exact Mass473.18
IUPAC Name2-[4-[5-(1H-indazol-5-ylamino)-1-methyl-1,2,4-triazol-3-yl]-3-(trifluoromethyl)phenoxy]-N-propan-2-ylacetamide
SMILESCC(C)NC(=O)COc1ccc(-c2nc(Nc3ccc4[nH]ncc4c3)n(C)n2)c(C(F)(F)F)c1
InChIInChI=1S/C22H22F3N7O2/c1-12(2)27-19(33)11-34-15-5-6-16(17(9-15)22(23,24)25)20-29-21(32(3)31-20)28-14-4-7-18-13(8-14)10-26-30-18/h4-10,12H,11H2,1-3H3,(H,26,30)(H,27,33)(H,28,29,31)
InChIKeyFWDAWTBPBXROGP-UHFFFAOYSA-N
XLogP4.02
TPSA109.75 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.46
LogP ≤ 54.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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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]-3-(trifluoromethyl)phenoxy]-N-propan-2-ylacetamide?
The IUPAC name of 2-[4-[5-(1H-indazol-5-ylamino)-1-methyl-1,2,4-triazol-3-yl]-3-(trifluoromethyl)phenoxy]-N-propan-2-ylacetamide (CID 155792060) is 2-[4-[5-(1H-indazol-5-ylamino)-1-methyl-1,2,4-triazol-3-yl]-3-(trifluoromethyl)phenoxy]-N-propan-2-ylacetamide.
What is the SMILES notation for 2-[4-[5-(1H-indazol-5-ylamino)-1-methyl-1,2,4-triazol-3-yl]-3-(trifluoromethyl)phenoxy]-N-propan-2-ylacetamide?
The canonical SMILES for 2-[4-[5-(1H-indazol-5-ylamino)-1-methyl-1,2,4-triazol-3-yl]-3-(trifluoromethyl)phenoxy]-N-propan-2-ylacetamide is CC(C)NC(=O)COc1ccc(-c2nc(Nc3ccc4[nH]ncc4c3)n(C)n2)c(C(F)(F)F)c1.
What is the InChIKey of 2-[4-[5-(1H-indazol-5-ylamino)-1-methyl-1,2,4-triazol-3-yl]-3-(trifluoromethyl)phenoxy]-N-propan-2-ylacetamide?
The InChIKey is FWDAWTBPBXROGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N7O2/c1-12(2)27-19(33)11-34-15-5-6-16(17(9-15)22(23,24)25)20-29-21(32(3)31-20)28-14-4-7-18-13(8-14)10-26-30-18/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]-3-(trifluoromethyl)phenoxy]-N-propan-2-ylacetamide?
2-[4-[5-(1H-indazol-5-ylamino)-1-methyl-1,2,4-triazol-3-yl]-3-(trifluoromethyl)phenoxy]-N-propan-2-ylacetamide has a molecular weight of 473.46 g/mol, XLogP of 4.02, 7 rotatable bonds, 3 hydrogen bond donors, and 7 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]-3-(trifluoromethyl)phenoxy]-N-propan-2-ylacetamide is sourced from PubChem (CID 155792060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).