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

C21H22FN7O2 — CID 139365980

IUPAC2-[2-fluoro-4-[5-(1H-indazol-5-ylamino)-1-methyl-1,2,4-triazol-3-yl]phenoxy]-N-propan-2-ylacetamide
SMILESCC(C)NC(=O)COc1ccc(-c2nc(Nc3ccc4[nH]ncc4c3)n(C)n2)cc1F
InChIInChI=1S/C21H22FN7O2/c1-12(2)24-19(30)11-31-18-7-4-13(9-16(18)22)20-26-21(29(3)28-20)25-15-5-6-17-14(8-15)10-23-27-17/h4-10,12H,11H2,1-3H3,(H,23,27)(H,24,30)(H,25,26,28)
InChIKeyKHBAWTUETWLLOW-UHFFFAOYSA-N
MW423.45 g/mol
LogP3.14
Rot. Bonds7

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

2-[2-fluoro-4-[5-(1H-indazol-5-ylamino)-1-methyl-1,2,4-triazol-3-yl]phenoxy]-N-propan-2-ylacetamide (PubChem CID 139365980) has the molecular formula C21H22FN7O2 and a molecular weight of 423.45 g/mol. Its IUPAC name is 2-[2-fluoro-4-[5-(1H-indazol-5-ylamino)-1-methyl-1,2,4-triazol-3-yl]phenoxy]-N-propan-2-ylacetamide.

Molecular Properties

Compound Name2-[2-fluoro-4-[5-(1H-indazol-5-ylamino)-1-methyl-1,2,4-triazol-3-yl]phenoxy]-N-propan-2-ylacetamide
PubChem CID139365980
Molecular FormulaC21H22FN7O2
Molecular Weight423.45 g/mol
Exact Mass423.18
IUPAC Name2-[2-fluoro-4-[5-(1H-indazol-5-ylamino)-1-methyl-1,2,4-triazol-3-yl]phenoxy]-N-propan-2-ylacetamide
SMILESCC(C)NC(=O)COc1ccc(-c2nc(Nc3ccc4[nH]ncc4c3)n(C)n2)cc1F
InChIInChI=1S/C21H22FN7O2/c1-12(2)24-19(30)11-31-18-7-4-13(9-16(18)22)20-26-21(29(3)28-20)25-15-5-6-17-14(8-15)10-23-27-17/h4-10,12H,11H2,1-3H3,(H,23,27)(H,24,30)(H,25,26,28)
InChIKeyKHBAWTUETWLLOW-UHFFFAOYSA-N
XLogP3.14
TPSA109.75 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.45
LogP ≤ 53.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[2-fluoro-4-[5-(1H-indazol-5-ylamino)-1-methyl-1,2,4-triazol-3-yl]phenoxy]-N-propan-2-ylacetamide?
The IUPAC name of 2-[2-fluoro-4-[5-(1H-indazol-5-ylamino)-1-methyl-1,2,4-triazol-3-yl]phenoxy]-N-propan-2-ylacetamide (CID 139365980) is 2-[2-fluoro-4-[5-(1H-indazol-5-ylamino)-1-methyl-1,2,4-triazol-3-yl]phenoxy]-N-propan-2-ylacetamide.
What is the SMILES notation for 2-[2-fluoro-4-[5-(1H-indazol-5-ylamino)-1-methyl-1,2,4-triazol-3-yl]phenoxy]-N-propan-2-ylacetamide?
The canonical SMILES for 2-[2-fluoro-4-[5-(1H-indazol-5-ylamino)-1-methyl-1,2,4-triazol-3-yl]phenoxy]-N-propan-2-ylacetamide is CC(C)NC(=O)COc1ccc(-c2nc(Nc3ccc4[nH]ncc4c3)n(C)n2)cc1F.
What is the InChIKey of 2-[2-fluoro-4-[5-(1H-indazol-5-ylamino)-1-methyl-1,2,4-triazol-3-yl]phenoxy]-N-propan-2-ylacetamide?
The InChIKey is KHBAWTUETWLLOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN7O2/c1-12(2)24-19(30)11-31-18-7-4-13(9-16(18)22)20-26-21(29(3)28-20)25-15-5-6-17-14(8-15)10-23-27-17/h4-10,12H,11H2,1-3H3,(H,23,27)(H,24,30)(H,25,26,28).
What are the key properties of 2-[2-fluoro-4-[5-(1H-indazol-5-ylamino)-1-methyl-1,2,4-triazol-3-yl]phenoxy]-N-propan-2-ylacetamide?
2-[2-fluoro-4-[5-(1H-indazol-5-ylamino)-1-methyl-1,2,4-triazol-3-yl]phenoxy]-N-propan-2-ylacetamide has a molecular weight of 423.45 g/mol, XLogP of 3.14, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-fluoro-4-[5-(1H-indazol-5-ylamino)-1-methyl-1,2,4-triazol-3-yl]phenoxy]-N-propan-2-ylacetamide is sourced from PubChem (CID 139365980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).