2-[2,6-difluoro-4-[3-(1H-indazol-5-ylamino)-1H-1,2,4-triazol-5-yl]phenoxy]-N-propan-2-ylacetamide

C20H19F2N7O2 — CID 139365725

IUPAC2-[2,6-difluoro-4-[3-(1H-indazol-5-ylamino)-1H-1,2,4-triazol-5-yl]phenoxy]-N-propan-2-ylacetamide
SMILESCC(C)NC(=O)COc1c(F)cc(-c2nc(Nc3ccc4[nH]ncc4c3)n[nH]2)cc1F
InChIInChI=1S/C20H19F2N7O2/c1-10(2)24-17(30)9-31-18-14(21)6-11(7-15(18)22)19-26-20(29-28-19)25-13-3-4-16-12(5-13)8-23-27-16/h3-8,10H,9H2,1-2H3,(H,23,27)(H,24,30)(H2,25,26,28,29)
InChIKeyXKRGVIIAMMOYDH-UHFFFAOYSA-N
MW427.42 g/mol
LogP3.27
Rot. Bonds7

About 2-[2,6-difluoro-4-[3-(1H-indazol-5-ylamino)-1H-1,2,4-triazol-5-yl]phenoxy]-N-propan-2-ylacetamide

2-[2,6-difluoro-4-[3-(1H-indazol-5-ylamino)-1H-1,2,4-triazol-5-yl]phenoxy]-N-propan-2-ylacetamide (PubChem CID 139365725) has the molecular formula C20H19F2N7O2 and a molecular weight of 427.42 g/mol. Its IUPAC name is 2-[2,6-difluoro-4-[3-(1H-indazol-5-ylamino)-1H-1,2,4-triazol-5-yl]phenoxy]-N-propan-2-ylacetamide.

Molecular Properties

Compound Name2-[2,6-difluoro-4-[3-(1H-indazol-5-ylamino)-1H-1,2,4-triazol-5-yl]phenoxy]-N-propan-2-ylacetamide
PubChem CID139365725
Molecular FormulaC20H19F2N7O2
Molecular Weight427.42 g/mol
Exact Mass427.16
IUPAC Name2-[2,6-difluoro-4-[3-(1H-indazol-5-ylamino)-1H-1,2,4-triazol-5-yl]phenoxy]-N-propan-2-ylacetamide
SMILESCC(C)NC(=O)COc1c(F)cc(-c2nc(Nc3ccc4[nH]ncc4c3)n[nH]2)cc1F
InChIInChI=1S/C20H19F2N7O2/c1-10(2)24-17(30)9-31-18-14(21)6-11(7-15(18)22)19-26-20(29-28-19)25-13-3-4-16-12(5-13)8-23-27-16/h3-8,10H,9H2,1-2H3,(H,23,27)(H,24,30)(H2,25,26,28,29)
InChIKeyXKRGVIIAMMOYDH-UHFFFAOYSA-N
XLogP3.27
TPSA120.61 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.42
LogP ≤ 53.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2,6-difluoro-4-[3-(1H-indazol-5-ylamino)-1H-1,2,4-triazol-5-yl]phenoxy]-N-propan-2-ylacetamide?
The IUPAC name of 2-[2,6-difluoro-4-[3-(1H-indazol-5-ylamino)-1H-1,2,4-triazol-5-yl]phenoxy]-N-propan-2-ylacetamide (CID 139365725) is 2-[2,6-difluoro-4-[3-(1H-indazol-5-ylamino)-1H-1,2,4-triazol-5-yl]phenoxy]-N-propan-2-ylacetamide.
What is the SMILES notation for 2-[2,6-difluoro-4-[3-(1H-indazol-5-ylamino)-1H-1,2,4-triazol-5-yl]phenoxy]-N-propan-2-ylacetamide?
The canonical SMILES for 2-[2,6-difluoro-4-[3-(1H-indazol-5-ylamino)-1H-1,2,4-triazol-5-yl]phenoxy]-N-propan-2-ylacetamide is CC(C)NC(=O)COc1c(F)cc(-c2nc(Nc3ccc4[nH]ncc4c3)n[nH]2)cc1F.
What is the InChIKey of 2-[2,6-difluoro-4-[3-(1H-indazol-5-ylamino)-1H-1,2,4-triazol-5-yl]phenoxy]-N-propan-2-ylacetamide?
The InChIKey is XKRGVIIAMMOYDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F2N7O2/c1-10(2)24-17(30)9-31-18-14(21)6-11(7-15(18)22)19-26-20(29-28-19)25-13-3-4-16-12(5-13)8-23-27-16/h3-8,10H,9H2,1-2H3,(H,23,27)(H,24,30)(H2,25,26,28,29).
What are the key properties of 2-[2,6-difluoro-4-[3-(1H-indazol-5-ylamino)-1H-1,2,4-triazol-5-yl]phenoxy]-N-propan-2-ylacetamide?
2-[2,6-difluoro-4-[3-(1H-indazol-5-ylamino)-1H-1,2,4-triazol-5-yl]phenoxy]-N-propan-2-ylacetamide has a molecular weight of 427.42 g/mol, XLogP of 3.27, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,6-difluoro-4-[3-(1H-indazol-5-ylamino)-1H-1,2,4-triazol-5-yl]phenoxy]-N-propan-2-ylacetamide is sourced from PubChem (CID 139365725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).