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

C21H20ClF2N7O2 — CID 139366014

IUPAC2-[4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-2,3-difluorophenoxy]-N-propan-2-ylacetamide
SMILESCC(C)NC(=O)COc1ccc(-c2nc(Nc3ccc4[nH]ncc4c3Cl)n(C)n2)c(F)c1F
InChIInChI=1S/C21H20ClF2N7O2/c1-10(2)26-16(32)9-33-15-7-4-11(18(23)19(15)24)20-28-21(31(3)30-20)27-14-6-5-13-12(17(14)22)8-25-29-13/h4-8,10H,9H2,1-3H3,(H,25,29)(H,26,32)(H,27,28,30)
InChIKeyPLXLOXLUZTVPFO-UHFFFAOYSA-N
MW475.89 g/mol
LogP3.94
Rot. Bonds7

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

2-[4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-2,3-difluorophenoxy]-N-propan-2-ylacetamide (PubChem CID 139366014) has the molecular formula C21H20ClF2N7O2 and a molecular weight of 475.89 g/mol. Its IUPAC name is 2-[4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-2,3-difluorophenoxy]-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]-2,3-difluorophenoxy]-N-propan-2-ylacetamide
PubChem CID139366014
Molecular FormulaC21H20ClF2N7O2
Molecular Weight475.89 g/mol
Exact Mass475.13
IUPAC Name2-[4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-2,3-difluorophenoxy]-N-propan-2-ylacetamide
SMILESCC(C)NC(=O)COc1ccc(-c2nc(Nc3ccc4[nH]ncc4c3Cl)n(C)n2)c(F)c1F
InChIInChI=1S/C21H20ClF2N7O2/c1-10(2)26-16(32)9-33-15-7-4-11(18(23)19(15)24)20-28-21(31(3)30-20)27-14-6-5-13-12(17(14)22)8-25-29-13/h4-8,10H,9H2,1-3H3,(H,25,29)(H,26,32)(H,27,28,30)
InChIKeyPLXLOXLUZTVPFO-UHFFFAOYSA-N
XLogP3.94
TPSA109.75 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.89
LogP ≤ 53.94
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]-2,3-difluorophenoxy]-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]-2,3-difluorophenoxy]-N-propan-2-ylacetamide (CID 139366014) is 2-[4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-2,3-difluorophenoxy]-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]-2,3-difluorophenoxy]-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]-2,3-difluorophenoxy]-N-propan-2-ylacetamide is CC(C)NC(=O)COc1ccc(-c2nc(Nc3ccc4[nH]ncc4c3Cl)n(C)n2)c(F)c1F.
What is the InChIKey of 2-[4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-2,3-difluorophenoxy]-N-propan-2-ylacetamide?
The InChIKey is PLXLOXLUZTVPFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClF2N7O2/c1-10(2)26-16(32)9-33-15-7-4-11(18(23)19(15)24)20-28-21(31(3)30-20)27-14-6-5-13-12(17(14)22)8-25-29-13/h4-8,10H,9H2,1-3H3,(H,25,29)(H,26,32)(H,27,28,30).
What are the key properties of 2-[4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-2,3-difluorophenoxy]-N-propan-2-ylacetamide?
2-[4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-2,3-difluorophenoxy]-N-propan-2-ylacetamide has a molecular weight of 475.89 g/mol, XLogP of 3.94, 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]-2,3-difluorophenoxy]-N-propan-2-ylacetamide is sourced from PubChem (CID 139366014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).