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

C22H21ClF2N6O2 — CID 159464097

IUPAC2-[4-[5-[(4-chloro-1H-indazol-5-yl)methyl]-1-methyl-1,2,4-triazol-3-yl]-2,3-difluorophenoxy]-N-propan-2-ylacetamide
SMILESCC(C)NC(=O)COc1ccc(-c2nc(Cc3ccc4[nH]ncc4c3Cl)n(C)n2)c(F)c1F
InChIInChI=1S/C22H21ClF2N6O2/c1-11(2)27-18(32)10-33-16-7-5-13(20(24)21(16)25)22-28-17(31(3)30-22)8-12-4-6-15-14(19(12)23)9-26-29-15/h4-7,9,11H,8,10H2,1-3H3,(H,26,29)(H,27,32)
InChIKeyLUYPQQJZYZMXPG-UHFFFAOYSA-N
MW474.90 g/mol
LogP3.78
Rot. Bonds7

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

2-[4-[5-[(4-chloro-1H-indazol-5-yl)methyl]-1-methyl-1,2,4-triazol-3-yl]-2,3-difluorophenoxy]-N-propan-2-ylacetamide (PubChem CID 159464097) has the molecular formula C22H21ClF2N6O2 and a molecular weight of 474.90 g/mol. Its IUPAC name is 2-[4-[5-[(4-chloro-1H-indazol-5-yl)methyl]-1-methyl-1,2,4-triazol-3-yl]-2,3-difluorophenoxy]-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]-2,3-difluorophenoxy]-N-propan-2-ylacetamide
PubChem CID159464097
Molecular FormulaC22H21ClF2N6O2
Molecular Weight474.90 g/mol
Exact Mass474.14
IUPAC Name2-[4-[5-[(4-chloro-1H-indazol-5-yl)methyl]-1-methyl-1,2,4-triazol-3-yl]-2,3-difluorophenoxy]-N-propan-2-ylacetamide
SMILESCC(C)NC(=O)COc1ccc(-c2nc(Cc3ccc4[nH]ncc4c3Cl)n(C)n2)c(F)c1F
InChIInChI=1S/C22H21ClF2N6O2/c1-11(2)27-18(32)10-33-16-7-5-13(20(24)21(16)25)22-28-17(31(3)30-22)8-12-4-6-15-14(19(12)23)9-26-29-15/h4-7,9,11H,8,10H2,1-3H3,(H,26,29)(H,27,32)
InChIKeyLUYPQQJZYZMXPG-UHFFFAOYSA-N
XLogP3.78
TPSA97.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.90
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

1-[(2R)-2-[3-(1H-indazol-5-yl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]-2-phenoxyethanone
CID 68691051
N-[2-[3-[5-(1H-1,2,4-triazol-5-yl)-1H-indazol-3-yl]phenoxy]ethyl]acetamide
CID 20789098
5-[5-[2-(4-chloro-2,6-difluorophenoxy)propan-2-yl]-4-methyl-1,2,4-triazol-3-yl]-1H-indazole
CID 58243639
5-[5-[2-(4-chloro-2,6-difluorophenoxy)propan-2-yl]-4-ethyl-1,2,4-triazol-3-yl]-1H-indazole
CID 58243891
2-[4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-2-methoxyphenoxy]-N-(1,1,1-trifluoropropan-2-yl)acetamide
CID 139351636
2-[2-fluoro-4-[3-(1H-indazol-5-ylamino)-1H-1,2,4-triazol-5-yl]phenoxy]-N-propan-2-ylacetamide
CID 139365716
2-[4-[1-(2-fluorophenyl)-5-(1H-indazol-5-ylamino)-1,2,4-triazol-3-yl]phenoxy]-N-propan-2-ylacetamide
CID 139365722
2-[2,6-difluoro-4-[3-(1H-indazol-5-ylamino)-1H-1,2,4-triazol-5-yl]phenoxy]-N-propan-2-ylacetamide
CID 139365725
2-[4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-3-fluorophenoxy]-N-propan-2-ylacetamide
CID 139365734
2-[2-fluoro-4-[5-(1H-indazol-5-ylamino)-1-methyl-1,2,4-triazol-3-yl]phenoxy]-N-propan-2-ylacetamide
CID 139365980
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
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

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]-2,3-difluorophenoxy]-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]-2,3-difluorophenoxy]-N-propan-2-ylacetamide (CID 159464097) is 2-[4-[5-[(4-chloro-1H-indazol-5-yl)methyl]-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)methyl]-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)methyl]-1-methyl-1,2,4-triazol-3-yl]-2,3-difluorophenoxy]-N-propan-2-ylacetamide is CC(C)NC(=O)COc1ccc(-c2nc(Cc3ccc4[nH]ncc4c3Cl)n(C)n2)c(F)c1F.
What is the InChIKey of 2-[4-[5-[(4-chloro-1H-indazol-5-yl)methyl]-1-methyl-1,2,4-triazol-3-yl]-2,3-difluorophenoxy]-N-propan-2-ylacetamide?
The InChIKey is LUYPQQJZYZMXPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClF2N6O2/c1-11(2)27-18(32)10-33-16-7-5-13(20(24)21(16)25)22-28-17(31(3)30-22)8-12-4-6-15-14(19(12)23)9-26-29-15/h4-7,9,11H,8,10H2,1-3H3,(H,26,29)(H,27,32).
What are the key properties of 2-[4-[5-[(4-chloro-1H-indazol-5-yl)methyl]-1-methyl-1,2,4-triazol-3-yl]-2,3-difluorophenoxy]-N-propan-2-ylacetamide?
2-[4-[5-[(4-chloro-1H-indazol-5-yl)methyl]-1-methyl-1,2,4-triazol-3-yl]-2,3-difluorophenoxy]-N-propan-2-ylacetamide has a molecular weight of 474.90 g/mol, XLogP of 3.78, 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]-2,3-difluorophenoxy]-N-propan-2-ylacetamide is sourced from PubChem (CID 159464097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).