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

C21H21ClFN7O2 — CID 139366046

IUPAC2-[4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-2-fluorophenoxy]-N-propan-2-ylacetamide
SMILESCC(C)NC(=O)COc1ccc(-c2nc(Nc3ccc4[nH]ncc4c3Cl)n(C)n2)cc1F
InChIInChI=1S/C21H21ClFN7O2/c1-11(2)25-18(31)10-32-17-7-4-12(8-14(17)23)20-27-21(30(3)29-20)26-16-6-5-15-13(19(16)22)9-24-28-15/h4-9,11H,10H2,1-3H3,(H,24,28)(H,25,31)(H,26,27,29)
InChIKeyVKQARNLTSSAUJO-UHFFFAOYSA-N
MW457.90 g/mol
LogP3.80
Rot. Bonds7

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

2-[4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-2-fluorophenoxy]-N-propan-2-ylacetamide (PubChem CID 139366046) has the molecular formula C21H21ClFN7O2 and a molecular weight of 457.90 g/mol. Its IUPAC name is 2-[4-[5-[(4-chloro-1H-indazol-5-yl)amino]-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)amino]-1-methyl-1,2,4-triazol-3-yl]-2-fluorophenoxy]-N-propan-2-ylacetamide
PubChem CID139366046
Molecular FormulaC21H21ClFN7O2
Molecular Weight457.90 g/mol
Exact Mass457.14
IUPAC Name2-[4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-2-fluorophenoxy]-N-propan-2-ylacetamide
SMILESCC(C)NC(=O)COc1ccc(-c2nc(Nc3ccc4[nH]ncc4c3Cl)n(C)n2)cc1F
InChIInChI=1S/C21H21ClFN7O2/c1-11(2)25-18(31)10-32-17-7-4-12(8-14(17)23)20-27-21(30(3)29-20)26-16-6-5-15-13(19(16)22)9-24-28-15/h4-9,11H,10H2,1-3H3,(H,24,28)(H,25,31)(H,26,27,29)
InChIKeyVKQARNLTSSAUJO-UHFFFAOYSA-N
XLogP3.80
TPSA109.75 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.90
LogP ≤ 53.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-[(4-chloro-1H-indazol-5-yl)amino]-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)amino]-1-methyl-1,2,4-triazol-3-yl]-2-fluorophenoxy]-N-propan-2-ylacetamide (CID 139366046) is 2-[4-[5-[(4-chloro-1H-indazol-5-yl)amino]-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)amino]-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)amino]-1-methyl-1,2,4-triazol-3-yl]-2-fluorophenoxy]-N-propan-2-ylacetamide is CC(C)NC(=O)COc1ccc(-c2nc(Nc3ccc4[nH]ncc4c3Cl)n(C)n2)cc1F.
What is the InChIKey of 2-[4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-2-fluorophenoxy]-N-propan-2-ylacetamide?
The InChIKey is VKQARNLTSSAUJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClFN7O2/c1-11(2)25-18(31)10-32-17-7-4-12(8-14(17)23)20-27-21(30(3)29-20)26-16-6-5-15-13(19(16)22)9-24-28-15/h4-9,11H,10H2,1-3H3,(H,24,28)(H,25,31)(H,26,27,29).
What are the key properties of 2-[4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-2-fluorophenoxy]-N-propan-2-ylacetamide?
2-[4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-2-fluorophenoxy]-N-propan-2-ylacetamide has a molecular weight of 457.90 g/mol, XLogP of 3.80, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-2-fluorophenoxy]-N-propan-2-ylacetamide is sourced from PubChem (CID 139366046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).