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

C26H24FN7O2 — CID 139365722

IUPAC2-[4-[1-(2-fluorophenyl)-5-(1H-indazol-5-ylamino)-1,2,4-triazol-3-yl]phenoxy]-N-propan-2-ylacetamide
SMILESCC(C)NC(=O)COc1ccc(-c2nc(Nc3ccc4[nH]ncc4c3)n(-c3ccccc3F)n2)cc1
InChIInChI=1S/C26H24FN7O2/c1-16(2)29-24(35)15-36-20-10-7-17(8-11-20)25-31-26(34(33-25)23-6-4-3-5-21(23)27)30-19-9-12-22-18(13-19)14-28-32-22/h3-14,16H,15H2,1-2H3,(H,28,32)(H,29,35)(H,30,31,33)
InChIKeyOCNOCXMEXWLZJX-UHFFFAOYSA-N
MW485.52 g/mol
LogP4.60
Rot. Bonds8

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

2-[4-[1-(2-fluorophenyl)-5-(1H-indazol-5-ylamino)-1,2,4-triazol-3-yl]phenoxy]-N-propan-2-ylacetamide (PubChem CID 139365722) has the molecular formula C26H24FN7O2 and a molecular weight of 485.52 g/mol. Its IUPAC name is 2-[4-[1-(2-fluorophenyl)-5-(1H-indazol-5-ylamino)-1,2,4-triazol-3-yl]phenoxy]-N-propan-2-ylacetamide.

Molecular Properties

Compound Name2-[4-[1-(2-fluorophenyl)-5-(1H-indazol-5-ylamino)-1,2,4-triazol-3-yl]phenoxy]-N-propan-2-ylacetamide
PubChem CID139365722
Molecular FormulaC26H24FN7O2
Molecular Weight485.52 g/mol
Exact Mass485.20
IUPAC Name2-[4-[1-(2-fluorophenyl)-5-(1H-indazol-5-ylamino)-1,2,4-triazol-3-yl]phenoxy]-N-propan-2-ylacetamide
SMILESCC(C)NC(=O)COc1ccc(-c2nc(Nc3ccc4[nH]ncc4c3)n(-c3ccccc3F)n2)cc1
InChIInChI=1S/C26H24FN7O2/c1-16(2)29-24(35)15-36-20-10-7-17(8-11-20)25-31-26(34(33-25)23-6-4-3-5-21(23)27)30-19-9-12-22-18(13-19)14-28-32-22/h3-14,16H,15H2,1-2H3,(H,28,32)(H,29,35)(H,30,31,33)
InChIKeyOCNOCXMEXWLZJX-UHFFFAOYSA-N
XLogP4.60
TPSA109.75 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.52
LogP ≤ 54.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-(2-fluorophenyl)-5-(1H-indazol-5-ylamino)-1,2,4-triazol-3-yl]phenoxy]-N-propan-2-ylacetamide?
The IUPAC name of 2-[4-[1-(2-fluorophenyl)-5-(1H-indazol-5-ylamino)-1,2,4-triazol-3-yl]phenoxy]-N-propan-2-ylacetamide (CID 139365722) is 2-[4-[1-(2-fluorophenyl)-5-(1H-indazol-5-ylamino)-1,2,4-triazol-3-yl]phenoxy]-N-propan-2-ylacetamide.
What is the SMILES notation for 2-[4-[1-(2-fluorophenyl)-5-(1H-indazol-5-ylamino)-1,2,4-triazol-3-yl]phenoxy]-N-propan-2-ylacetamide?
The canonical SMILES for 2-[4-[1-(2-fluorophenyl)-5-(1H-indazol-5-ylamino)-1,2,4-triazol-3-yl]phenoxy]-N-propan-2-ylacetamide is CC(C)NC(=O)COc1ccc(-c2nc(Nc3ccc4[nH]ncc4c3)n(-c3ccccc3F)n2)cc1.
What is the InChIKey of 2-[4-[1-(2-fluorophenyl)-5-(1H-indazol-5-ylamino)-1,2,4-triazol-3-yl]phenoxy]-N-propan-2-ylacetamide?
The InChIKey is OCNOCXMEXWLZJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24FN7O2/c1-16(2)29-24(35)15-36-20-10-7-17(8-11-20)25-31-26(34(33-25)23-6-4-3-5-21(23)27)30-19-9-12-22-18(13-19)14-28-32-22/h3-14,16H,15H2,1-2H3,(H,28,32)(H,29,35)(H,30,31,33).
What are the key properties of 2-[4-[1-(2-fluorophenyl)-5-(1H-indazol-5-ylamino)-1,2,4-triazol-3-yl]phenoxy]-N-propan-2-ylacetamide?
2-[4-[1-(2-fluorophenyl)-5-(1H-indazol-5-ylamino)-1,2,4-triazol-3-yl]phenoxy]-N-propan-2-ylacetamide has a molecular weight of 485.52 g/mol, XLogP of 4.60, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-(2-fluorophenyl)-5-(1H-indazol-5-ylamino)-1,2,4-triazol-3-yl]phenoxy]-N-propan-2-ylacetamide is sourced from PubChem (CID 139365722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).