tert-butyl 2-[3-acetyl-7-(1-fluoroethyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetate

C22H25FN4O3 — CID 142420387

IUPACtert-butyl 2-[3-acetyl-7-(1-fluoroethyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetate
SMILESCC(=O)c1nn(CC(=O)OC(C)(C)C)c2c(C(C)F)cc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C22H25FN4O3/c1-12(23)17-7-15(16-9-24-14(3)25-10-16)8-18-20(13(2)28)26-27(21(17)18)11-19(29)30-22(4,5)6/h7-10,12H,11H2,1-6H3
InChIKeyACKRIDCNDUIGKG-UHFFFAOYSA-N
MW412.47 g/mol
LogP4.38
Rot. Bonds5

About tert-butyl 2-[3-acetyl-7-(1-fluoroethyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetate

tert-butyl 2-[3-acetyl-7-(1-fluoroethyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetate (PubChem CID 142420387) has the molecular formula C22H25FN4O3 and a molecular weight of 412.47 g/mol. Its IUPAC name is tert-butyl 2-[3-acetyl-7-(1-fluoroethyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[3-acetyl-7-(1-fluoroethyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetate
PubChem CID142420387
Molecular FormulaC22H25FN4O3
Molecular Weight412.47 g/mol
Exact Mass412.19
IUPAC Nametert-butyl 2-[3-acetyl-7-(1-fluoroethyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetate
SMILESCC(=O)c1nn(CC(=O)OC(C)(C)C)c2c(C(C)F)cc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C22H25FN4O3/c1-12(23)17-7-15(16-9-24-14(3)25-10-16)8-18-20(13(2)28)26-27(21(17)18)11-19(29)30-22(4,5)6/h7-10,12H,11H2,1-6H3
InChIKeyACKRIDCNDUIGKG-UHFFFAOYSA-N
XLogP4.38
TPSA86.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.47
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl 2-[3-acetyl-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetate
CID 135318480
tert-butyl 2-[7-methyl-5-(2-methylpyrimidin-5-yl)-3-(piperidine-1-carbonyl)indazol-1-yl]acetate
CID 166697051
tert-butyl 2-[3-acetyl-5-[2-[(2-methylpropan-2-yl)oxy]pyrimidin-5-yl]indazol-1-yl]acetate
CID 126623181
tert-butyl 2-[3-acetyl-6-(dimethylcarbamoyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetate
CID 126643359
1-[1-(2,2-dimethylbutyl)-5-(2-methylpyrimidin-5-yl)-7-(trifluoromethoxy)indazol-3-yl]ethanone
CID 166767189
2-[3-acetyl-5-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]pyrimidin-5-yl]indazol-1-yl]acetic acid
CID 158799900
2-[3-acetyl-7-ethyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetaldehyde
CID 171817438
tert-butyl 2-[3-acetyl-5-(2-methyl-1-oxidopyrimidin-1-ium-5-yl)pyrazolo[3,4-c]pyridin-1-yl]acetate
CID 142420428
tert-butyl 2-[3-acetyl-5-bromo-7-(prop-2-enoxymethyl)indazol-1-yl]acetate
CID 142420816
1-[5-(2-methylpyrimidin-5-yl)-1-prop-2-enylindazol-3-yl]ethanone
CID 146415639
tert-butyl 2-[5-[2-(cyanomethyl)pyrimidin-5-yl]-3-(1-hydroxyethyl)indazol-1-yl]acetate
CID 139313971
tert-butyl 2-[3-iodo-5-(2-methylpyrimidin-5-yl)thieno[3,2-c]pyrazol-1-yl]acetate
CID 126643408

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[3-acetyl-7-(1-fluoroethyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetate?
The IUPAC name of tert-butyl 2-[3-acetyl-7-(1-fluoroethyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetate (CID 142420387) is tert-butyl 2-[3-acetyl-7-(1-fluoroethyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetate.
What is the SMILES notation for tert-butyl 2-[3-acetyl-7-(1-fluoroethyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetate?
The canonical SMILES for tert-butyl 2-[3-acetyl-7-(1-fluoroethyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetate is CC(=O)c1nn(CC(=O)OC(C)(C)C)c2c(C(C)F)cc(-c3cnc(C)nc3)cc12.
What is the InChIKey of tert-butyl 2-[3-acetyl-7-(1-fluoroethyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetate?
The InChIKey is ACKRIDCNDUIGKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN4O3/c1-12(23)17-7-15(16-9-24-14(3)25-10-16)8-18-20(13(2)28)26-27(21(17)18)11-19(29)30-22(4,5)6/h7-10,12H,11H2,1-6H3.
What are the key properties of tert-butyl 2-[3-acetyl-7-(1-fluoroethyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetate?
tert-butyl 2-[3-acetyl-7-(1-fluoroethyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetate has a molecular weight of 412.47 g/mol, XLogP of 4.38, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[3-acetyl-7-(1-fluoroethyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetate is sourced from PubChem (CID 142420387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).