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

C20H20FN7O2 — CID 139365716

IUPAC2-[2-fluoro-4-[3-(1H-indazol-5-ylamino)-1H-1,2,4-triazol-5-yl]phenoxy]-N-propan-2-ylacetamide
SMILESCC(C)NC(=O)COc1ccc(-c2nc(Nc3ccc4[nH]ncc4c3)n[nH]2)cc1F
InChIInChI=1S/C20H20FN7O2/c1-11(2)23-18(29)10-30-17-6-3-12(8-15(17)21)19-25-20(28-27-19)24-14-4-5-16-13(7-14)9-22-26-16/h3-9,11H,10H2,1-2H3,(H,22,26)(H,23,29)(H2,24,25,27,28)
InChIKeyMQTHSIAUZXBHSH-UHFFFAOYSA-N
MW409.43 g/mol
LogP3.13
Rot. Bonds7

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

2-[2-fluoro-4-[3-(1H-indazol-5-ylamino)-1H-1,2,4-triazol-5-yl]phenoxy]-N-propan-2-ylacetamide (PubChem CID 139365716) has the molecular formula C20H20FN7O2 and a molecular weight of 409.43 g/mol. Its IUPAC name is 2-[2-fluoro-4-[3-(1H-indazol-5-ylamino)-1H-1,2,4-triazol-5-yl]phenoxy]-N-propan-2-ylacetamide.

Molecular Properties

Compound Name2-[2-fluoro-4-[3-(1H-indazol-5-ylamino)-1H-1,2,4-triazol-5-yl]phenoxy]-N-propan-2-ylacetamide
PubChem CID139365716
Molecular FormulaC20H20FN7O2
Molecular Weight409.43 g/mol
Exact Mass409.17
IUPAC Name2-[2-fluoro-4-[3-(1H-indazol-5-ylamino)-1H-1,2,4-triazol-5-yl]phenoxy]-N-propan-2-ylacetamide
SMILESCC(C)NC(=O)COc1ccc(-c2nc(Nc3ccc4[nH]ncc4c3)n[nH]2)cc1F
InChIInChI=1S/C20H20FN7O2/c1-11(2)23-18(29)10-30-17-6-3-12(8-15(17)21)19-25-20(28-27-19)24-14-4-5-16-13(7-14)9-22-26-16/h3-9,11H,10H2,1-2H3,(H,22,26)(H,23,29)(H2,24,25,27,28)
InChIKeyMQTHSIAUZXBHSH-UHFFFAOYSA-N
XLogP3.13
TPSA120.61 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.43
LogP ≤ 53.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-fluoro-4-[3-(1H-indazol-5-ylamino)-1H-1,2,4-triazol-5-yl]phenoxy]-N-propan-2-ylacetamide?
The IUPAC name of 2-[2-fluoro-4-[3-(1H-indazol-5-ylamino)-1H-1,2,4-triazol-5-yl]phenoxy]-N-propan-2-ylacetamide (CID 139365716) is 2-[2-fluoro-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-fluoro-4-[3-(1H-indazol-5-ylamino)-1H-1,2,4-triazol-5-yl]phenoxy]-N-propan-2-ylacetamide?
The canonical SMILES for 2-[2-fluoro-4-[3-(1H-indazol-5-ylamino)-1H-1,2,4-triazol-5-yl]phenoxy]-N-propan-2-ylacetamide is CC(C)NC(=O)COc1ccc(-c2nc(Nc3ccc4[nH]ncc4c3)n[nH]2)cc1F.
What is the InChIKey of 2-[2-fluoro-4-[3-(1H-indazol-5-ylamino)-1H-1,2,4-triazol-5-yl]phenoxy]-N-propan-2-ylacetamide?
The InChIKey is MQTHSIAUZXBHSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN7O2/c1-11(2)23-18(29)10-30-17-6-3-12(8-15(17)21)19-25-20(28-27-19)24-14-4-5-16-13(7-14)9-22-26-16/h3-9,11H,10H2,1-2H3,(H,22,26)(H,23,29)(H2,24,25,27,28).
What are the key properties of 2-[2-fluoro-4-[3-(1H-indazol-5-ylamino)-1H-1,2,4-triazol-5-yl]phenoxy]-N-propan-2-ylacetamide?
2-[2-fluoro-4-[3-(1H-indazol-5-ylamino)-1H-1,2,4-triazol-5-yl]phenoxy]-N-propan-2-ylacetamide has a molecular weight of 409.43 g/mol, XLogP of 3.13, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-fluoro-4-[3-(1H-indazol-5-ylamino)-1H-1,2,4-triazol-5-yl]phenoxy]-N-propan-2-ylacetamide is sourced from PubChem (CID 139365716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).