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

C21H21Cl2N7O2 — CID 139365738

IUPAC2-[3-chloro-4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]phenoxy]-N-propan-2-ylacetamide
SMILESCC(C)NC(=O)COc1ccc(-c2nc(Nc3ccc4[nH]ncc4c3Cl)n(C)n2)c(Cl)c1
InChIInChI=1S/C21H21Cl2N7O2/c1-11(2)25-18(31)10-32-12-4-5-13(15(22)8-12)20-27-21(30(3)29-20)26-17-7-6-16-14(19(17)23)9-24-28-16/h4-9,11H,10H2,1-3H3,(H,24,28)(H,25,31)(H,26,27,29)
InChIKeyFNAGVKXWJINGFW-UHFFFAOYSA-N
MW474.35 g/mol
LogP4.31
Rot. Bonds7

About 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

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 (PubChem CID 139365738) has the molecular formula C21H21Cl2N7O2 and a molecular weight of 474.35 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[3-chloro-4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]phenoxy]-N-propan-2-ylacetamide
PubChem CID139365738
Molecular FormulaC21H21Cl2N7O2
Molecular Weight474.35 g/mol
Exact Mass473.11
IUPAC Name2-[3-chloro-4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]phenoxy]-N-propan-2-ylacetamide
SMILESCC(C)NC(=O)COc1ccc(-c2nc(Nc3ccc4[nH]ncc4c3Cl)n(C)n2)c(Cl)c1
InChIInChI=1S/C21H21Cl2N7O2/c1-11(2)25-18(31)10-32-12-4-5-13(15(22)8-12)20-27-21(30(3)29-20)26-17-7-6-16-14(19(17)23)9-24-28-16/h4-9,11H,10H2,1-3H3,(H,24,28)(H,25,31)(H,26,27,29)
InChIKeyFNAGVKXWJINGFW-UHFFFAOYSA-N
XLogP4.31
TPSA109.75 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.35
LogP ≤ 54.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

2-[4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-3-methoxyphenoxy]-N-propan-2-ylacetamide
CID 139365751
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;2-[4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-3-cyanophenoxy]-N-propan-2-ylacetamide;2-[4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-3-fluorophenoxy]-N-propan-2-ylacetamide;2-[4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-3-methoxyphenoxy]-N-propan-2-ylacetamide;2-[4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-3-methylphenoxy]-N-propan-2-ylacetamide
CID 167674719
2-[4-[5-[(4-chloro-1H-indazol-5-yl)methyl]-1-methyl-1,2,4-triazol-3-yl]-3-cyanophenoxy]-N-propan-2-ylacetamide
CID 159410302
2-[3-fluoro-4-[5-(1H-indazol-5-ylamino)-1-methyl-1,2,4-triazol-3-yl]phenoxy]-N-propan-2-ylacetamide
CID 153329046
2-[3-[5-[(4-chloro-1H-indazol-5-yl)amino]-1,2,4-thiadiazol-3-yl]phenoxy]-N-propan-2-ylacetamide
CID 139481726
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
7-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-2,3-dihydrochromen-4-one
CID 153329058
3-[4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-2-methoxyphenoxy]propanoic acid
CID 175049616
2-[4-[5-(1H-indazol-5-ylmethyl)-1-methyl-1,2,4-triazol-3-yl]-3-methoxyphenoxy]-N-propan-2-ylacetamide
CID 162055821
4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-N-ethyl-2-methoxybenzamide
CID 153329047
1-[6-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-methylpropan-1-one
CID 139348480
2-[4-[5-[(4-chloro-1H-indazol-5-yl)amino]-3-(trifluoromethyl)pyrazol-1-yl]-2-methoxyphenoxy]-N-propan-2-ylacetamide
CID 167446878

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)NC(=O)COc1ccc(-c2nc(Nc3ccc4[nH]ncc4c3Cl)n(C)n2)c(Cl)c1.
What is the InChIKey of 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?
The InChIKey is FNAGVKXWJINGFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21Cl2N7O2/c1-11(2)25-18(31)10-32-12-4-5-13(15(22)8-12)20-27-21(30(3)29-20)26-17-7-6-16-14(19(17)23)9-24-28-16/h4-9,11H,10H2,1-3H3,(H,24,28)(H,25,31)(H,26,27,29).
What are the key properties of 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?
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 has a molecular weight of 474.35 g/mol, XLogP of 4.31, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 139365738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).