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

C22H25N7O3 — CID 139347982

IUPAC2-[4-[5-(1H-indazol-5-ylamino)-2-methyl-1,2,4-triazol-3-yl]-2-methoxyphenoxy]-N-propan-2-ylacetamide
SMILESCOc1cc(-c2nc(Nc3ccc4[nH]ncc4c3)nn2C)ccc1OCC(=O)NC(C)C
InChIInChI=1S/C22H25N7O3/c1-13(2)24-20(30)12-32-18-8-5-14(10-19(18)31-4)21-26-22(28-29(21)3)25-16-6-7-17-15(9-16)11-23-27-17/h5-11,13H,12H2,1-4H3,(H,23,27)(H,24,30)(H,25,28)
InChIKeyDCAPYPWTZPBBLD-UHFFFAOYSA-N
MW435.49 g/mol
LogP3.01
Rot. Bonds8

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

2-[4-[5-(1H-indazol-5-ylamino)-2-methyl-1,2,4-triazol-3-yl]-2-methoxyphenoxy]-N-propan-2-ylacetamide (PubChem CID 139347982) has the molecular formula C22H25N7O3 and a molecular weight of 435.49 g/mol. Its IUPAC name is 2-[4-[5-(1H-indazol-5-ylamino)-2-methyl-1,2,4-triazol-3-yl]-2-methoxyphenoxy]-N-propan-2-ylacetamide.

Molecular Properties

Compound Name2-[4-[5-(1H-indazol-5-ylamino)-2-methyl-1,2,4-triazol-3-yl]-2-methoxyphenoxy]-N-propan-2-ylacetamide
PubChem CID139347982
Molecular FormulaC22H25N7O3
Molecular Weight435.49 g/mol
Exact Mass435.20
IUPAC Name2-[4-[5-(1H-indazol-5-ylamino)-2-methyl-1,2,4-triazol-3-yl]-2-methoxyphenoxy]-N-propan-2-ylacetamide
SMILESCOc1cc(-c2nc(Nc3ccc4[nH]ncc4c3)nn2C)ccc1OCC(=O)NC(C)C
InChIInChI=1S/C22H25N7O3/c1-13(2)24-20(30)12-32-18-8-5-14(10-19(18)31-4)21-26-22(28-29(21)3)25-16-6-7-17-15(9-16)11-23-27-17/h5-11,13H,12H2,1-4H3,(H,23,27)(H,24,30)(H,25,28)
InChIKeyDCAPYPWTZPBBLD-UHFFFAOYSA-N
XLogP3.01
TPSA118.98 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.49
LogP ≤ 53.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-(1H-indazol-5-ylamino)-2-methyl-1,2,4-triazol-3-yl]-2-methoxyphenoxy]-N-propan-2-ylacetamide?
The IUPAC name of 2-[4-[5-(1H-indazol-5-ylamino)-2-methyl-1,2,4-triazol-3-yl]-2-methoxyphenoxy]-N-propan-2-ylacetamide (CID 139347982) is 2-[4-[5-(1H-indazol-5-ylamino)-2-methyl-1,2,4-triazol-3-yl]-2-methoxyphenoxy]-N-propan-2-ylacetamide.
What is the SMILES notation for 2-[4-[5-(1H-indazol-5-ylamino)-2-methyl-1,2,4-triazol-3-yl]-2-methoxyphenoxy]-N-propan-2-ylacetamide?
The canonical SMILES for 2-[4-[5-(1H-indazol-5-ylamino)-2-methyl-1,2,4-triazol-3-yl]-2-methoxyphenoxy]-N-propan-2-ylacetamide is COc1cc(-c2nc(Nc3ccc4[nH]ncc4c3)nn2C)ccc1OCC(=O)NC(C)C.
What is the InChIKey of 2-[4-[5-(1H-indazol-5-ylamino)-2-methyl-1,2,4-triazol-3-yl]-2-methoxyphenoxy]-N-propan-2-ylacetamide?
The InChIKey is DCAPYPWTZPBBLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N7O3/c1-13(2)24-20(30)12-32-18-8-5-14(10-19(18)31-4)21-26-22(28-29(21)3)25-16-6-7-17-15(9-16)11-23-27-17/h5-11,13H,12H2,1-4H3,(H,23,27)(H,24,30)(H,25,28).
What are the key properties of 2-[4-[5-(1H-indazol-5-ylamino)-2-methyl-1,2,4-triazol-3-yl]-2-methoxyphenoxy]-N-propan-2-ylacetamide?
2-[4-[5-(1H-indazol-5-ylamino)-2-methyl-1,2,4-triazol-3-yl]-2-methoxyphenoxy]-N-propan-2-ylacetamide has a molecular weight of 435.49 g/mol, XLogP of 3.01, 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)-2-methyl-1,2,4-triazol-3-yl]-2-methoxyphenoxy]-N-propan-2-ylacetamide is sourced from PubChem (CID 139347982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).