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

C26H30ClN7O3 — CID 139348019

IUPAC2-[2-chloro-4-[1-methyl-5-[[1-(oxan-2-yl)indazol-5-yl]amino]-1,2,4-triazol-3-yl]phenoxy]-N-propan-2-ylacetamide
SMILESCC(C)NC(=O)COc1ccc(-c2nc(Nc3ccc4c(cnn4C4CCCCO4)c3)n(C)n2)cc1Cl
InChIInChI=1S/C26H30ClN7O3/c1-16(2)29-23(35)15-37-22-10-7-17(13-20(22)27)25-31-26(33(3)32-25)30-19-8-9-21-18(12-19)14-28-34(21)24-6-4-5-11-36-24/h7-10,12-14,16,24H,4-6,11,15H2,1-3H3,(H,29,35)(H,30,31,32)
InChIKeyDMDSHBPGZNXMRI-UHFFFAOYSA-N
MW524.03 g/mol
LogP4.83
Rot. Bonds8

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

2-[2-chloro-4-[1-methyl-5-[[1-(oxan-2-yl)indazol-5-yl]amino]-1,2,4-triazol-3-yl]phenoxy]-N-propan-2-ylacetamide (PubChem CID 139348019) has the molecular formula C26H30ClN7O3 and a molecular weight of 524.03 g/mol. Its IUPAC name is 2-[2-chloro-4-[1-methyl-5-[[1-(oxan-2-yl)indazol-5-yl]amino]-1,2,4-triazol-3-yl]phenoxy]-N-propan-2-ylacetamide.

Molecular Properties

Compound Name2-[2-chloro-4-[1-methyl-5-[[1-(oxan-2-yl)indazol-5-yl]amino]-1,2,4-triazol-3-yl]phenoxy]-N-propan-2-ylacetamide
PubChem CID139348019
Molecular FormulaC26H30ClN7O3
Molecular Weight524.03 g/mol
Exact Mass523.21
IUPAC Name2-[2-chloro-4-[1-methyl-5-[[1-(oxan-2-yl)indazol-5-yl]amino]-1,2,4-triazol-3-yl]phenoxy]-N-propan-2-ylacetamide
SMILESCC(C)NC(=O)COc1ccc(-c2nc(Nc3ccc4c(cnn4C4CCCCO4)c3)n(C)n2)cc1Cl
InChIInChI=1S/C26H30ClN7O3/c1-16(2)29-23(35)15-37-22-10-7-17(13-20(22)27)25-31-26(33(3)32-25)30-19-8-9-21-18(12-19)14-28-34(21)24-6-4-5-11-36-24/h7-10,12-14,16,24H,4-6,11,15H2,1-3H3,(H,29,35)(H,30,31,32)
InChIKeyDMDSHBPGZNXMRI-UHFFFAOYSA-N
XLogP4.83
TPSA108.12 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.03
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

4-[5-[[4-chloro-1-(oxan-2-yl)indazol-5-yl]amino]-1-methyl-1,2,4-triazol-3-yl]-2-methoxybenzoic acid
CID 139351639
methyl 2-[4-[2-(oxan-2-yl)-5-[[1-(oxan-2-yl)indazol-5-yl]amino]-1,2,4-triazol-3-yl]phenoxy]acetate
CID 139348300
2-[4-[5-[[2-[2-[[2-[2-chloro-4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]phenoxy]acetyl]amino]propyl]-1H-indazol-2-ium-5-yl]amino]-1-methyl-1,2,4-triazol-3-yl]-2-fluorophenoxy]-N-propan-2-ylacetamide
CID 153329098
2-bromo-1-[1-(oxan-2-yl)indazol-5-yl]ethanone
CID 170560839
5-[(E)-2-[2-[[3-chloro-4-(difluoromethoxy)phenyl]methyl]pyrimidin-5-yl]ethenyl]-1-(oxan-2-yl)indazole
CID 159531994
2-[3-fluoro-4-[5-(1H-indazol-5-ylamino)-1-methyl-1,2,4-triazol-3-yl]phenoxy]-N-propan-2-ylacetamide
CID 153329046
N-[5-(4-methoxyphenyl)-1,3-dihydro-1,2,4-triazol-2-yl]-1-(oxan-2-yl)indazol-5-amine
CID 166559337
benzyl N-[3-[[4-[2-(oxan-2-yl)-5-[[1-(oxan-2-yl)indazol-5-yl]amino]-1,2,4-triazol-3-yl]phenoxy]methyl]oxetan-3-yl]carbamate
CID 139348398
2-(4-bromo-2-chlorophenoxy)-N-[1-(oxolan-2-yl)ethyl]acetamide
CID 2970318
3-chloro-4-[2-(1-cyclopropylethylamino)-2-oxoethoxy]benzoic acid
CID 45303918
2-[3-chloro-4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]phenoxy]-N-propan-2-ylacetamide
CID 139365738
3-[[5-chloro-1-(oxan-2-yl)indazol-6-yl]oxymethyl]-5-(trideuteriomethyl)-1,2-oxazole
CID 171644818

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-4-[1-methyl-5-[[1-(oxan-2-yl)indazol-5-yl]amino]-1,2,4-triazol-3-yl]phenoxy]-N-propan-2-ylacetamide?
The IUPAC name of 2-[2-chloro-4-[1-methyl-5-[[1-(oxan-2-yl)indazol-5-yl]amino]-1,2,4-triazol-3-yl]phenoxy]-N-propan-2-ylacetamide (CID 139348019) is 2-[2-chloro-4-[1-methyl-5-[[1-(oxan-2-yl)indazol-5-yl]amino]-1,2,4-triazol-3-yl]phenoxy]-N-propan-2-ylacetamide.
What is the SMILES notation for 2-[2-chloro-4-[1-methyl-5-[[1-(oxan-2-yl)indazol-5-yl]amino]-1,2,4-triazol-3-yl]phenoxy]-N-propan-2-ylacetamide?
The canonical SMILES for 2-[2-chloro-4-[1-methyl-5-[[1-(oxan-2-yl)indazol-5-yl]amino]-1,2,4-triazol-3-yl]phenoxy]-N-propan-2-ylacetamide is CC(C)NC(=O)COc1ccc(-c2nc(Nc3ccc4c(cnn4C4CCCCO4)c3)n(C)n2)cc1Cl.
What is the InChIKey of 2-[2-chloro-4-[1-methyl-5-[[1-(oxan-2-yl)indazol-5-yl]amino]-1,2,4-triazol-3-yl]phenoxy]-N-propan-2-ylacetamide?
The InChIKey is DMDSHBPGZNXMRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClN7O3/c1-16(2)29-23(35)15-37-22-10-7-17(13-20(22)27)25-31-26(33(3)32-25)30-19-8-9-21-18(12-19)14-28-34(21)24-6-4-5-11-36-24/h7-10,12-14,16,24H,4-6,11,15H2,1-3H3,(H,29,35)(H,30,31,32).
What are the key properties of 2-[2-chloro-4-[1-methyl-5-[[1-(oxan-2-yl)indazol-5-yl]amino]-1,2,4-triazol-3-yl]phenoxy]-N-propan-2-ylacetamide?
2-[2-chloro-4-[1-methyl-5-[[1-(oxan-2-yl)indazol-5-yl]amino]-1,2,4-triazol-3-yl]phenoxy]-N-propan-2-ylacetamide has a molecular weight of 524.03 g/mol, XLogP of 4.83, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-4-[1-methyl-5-[[1-(oxan-2-yl)indazol-5-yl]amino]-1,2,4-triazol-3-yl]phenoxy]-N-propan-2-ylacetamide is sourced from PubChem (CID 139348019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).