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

C22H22ClFN6O2 — CID 159219837

IUPAC2-[4-[5-[(4-chloro-1H-indazol-5-yl)methyl]-1-methyl-1,2,4-triazol-3-yl]-2-fluorophenoxy]-N-propan-2-ylacetamide
SMILESCC(C)NC(=O)COc1ccc(-c2nc(Cc3ccc4[nH]ncc4c3Cl)n(C)n2)cc1F
InChIInChI=1S/C22H22ClFN6O2/c1-12(2)26-20(31)11-32-18-7-5-14(8-16(18)24)22-27-19(30(3)29-22)9-13-4-6-17-15(21(13)23)10-25-28-17/h4-8,10,12H,9,11H2,1-3H3,(H,25,28)(H,26,31)
InChIKeyKRNUHACYICGETD-UHFFFAOYSA-N
MW456.91 g/mol
LogP3.65
Rot. Bonds7

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

2-[4-[5-[(4-chloro-1H-indazol-5-yl)methyl]-1-methyl-1,2,4-triazol-3-yl]-2-fluorophenoxy]-N-propan-2-ylacetamide (PubChem CID 159219837) has the molecular formula C22H22ClFN6O2 and a molecular weight of 456.91 g/mol. Its IUPAC name is 2-[4-[5-[(4-chloro-1H-indazol-5-yl)methyl]-1-methyl-1,2,4-triazol-3-yl]-2-fluorophenoxy]-N-propan-2-ylacetamide.

Molecular Properties

Compound Name2-[4-[5-[(4-chloro-1H-indazol-5-yl)methyl]-1-methyl-1,2,4-triazol-3-yl]-2-fluorophenoxy]-N-propan-2-ylacetamide
PubChem CID159219837
Molecular FormulaC22H22ClFN6O2
Molecular Weight456.91 g/mol
Exact Mass456.15
IUPAC Name2-[4-[5-[(4-chloro-1H-indazol-5-yl)methyl]-1-methyl-1,2,4-triazol-3-yl]-2-fluorophenoxy]-N-propan-2-ylacetamide
SMILESCC(C)NC(=O)COc1ccc(-c2nc(Cc3ccc4[nH]ncc4c3Cl)n(C)n2)cc1F
InChIInChI=1S/C22H22ClFN6O2/c1-12(2)26-20(31)11-32-18-7-5-14(8-16(18)24)22-27-19(30(3)29-22)9-13-4-6-17-15(21(13)23)10-25-28-17/h4-8,10,12H,9,11H2,1-3H3,(H,25,28)(H,26,31)
InChIKeyKRNUHACYICGETD-UHFFFAOYSA-N
XLogP3.65
TPSA97.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.91
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-[(4-chloro-1H-indazol-5-yl)methyl]-1-methyl-1,2,4-triazol-3-yl]-2-fluorophenoxy]-N-propan-2-ylacetamide?
The IUPAC name of 2-[4-[5-[(4-chloro-1H-indazol-5-yl)methyl]-1-methyl-1,2,4-triazol-3-yl]-2-fluorophenoxy]-N-propan-2-ylacetamide (CID 159219837) is 2-[4-[5-[(4-chloro-1H-indazol-5-yl)methyl]-1-methyl-1,2,4-triazol-3-yl]-2-fluorophenoxy]-N-propan-2-ylacetamide.
What is the SMILES notation for 2-[4-[5-[(4-chloro-1H-indazol-5-yl)methyl]-1-methyl-1,2,4-triazol-3-yl]-2-fluorophenoxy]-N-propan-2-ylacetamide?
The canonical SMILES for 2-[4-[5-[(4-chloro-1H-indazol-5-yl)methyl]-1-methyl-1,2,4-triazol-3-yl]-2-fluorophenoxy]-N-propan-2-ylacetamide is CC(C)NC(=O)COc1ccc(-c2nc(Cc3ccc4[nH]ncc4c3Cl)n(C)n2)cc1F.
What is the InChIKey of 2-[4-[5-[(4-chloro-1H-indazol-5-yl)methyl]-1-methyl-1,2,4-triazol-3-yl]-2-fluorophenoxy]-N-propan-2-ylacetamide?
The InChIKey is KRNUHACYICGETD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClFN6O2/c1-12(2)26-20(31)11-32-18-7-5-14(8-16(18)24)22-27-19(30(3)29-22)9-13-4-6-17-15(21(13)23)10-25-28-17/h4-8,10,12H,9,11H2,1-3H3,(H,25,28)(H,26,31).
What are the key properties of 2-[4-[5-[(4-chloro-1H-indazol-5-yl)methyl]-1-methyl-1,2,4-triazol-3-yl]-2-fluorophenoxy]-N-propan-2-ylacetamide?
2-[4-[5-[(4-chloro-1H-indazol-5-yl)methyl]-1-methyl-1,2,4-triazol-3-yl]-2-fluorophenoxy]-N-propan-2-ylacetamide has a molecular weight of 456.91 g/mol, XLogP of 3.65, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-[(4-chloro-1H-indazol-5-yl)methyl]-1-methyl-1,2,4-triazol-3-yl]-2-fluorophenoxy]-N-propan-2-ylacetamide is sourced from PubChem (CID 159219837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).