tert-butyl 5-amino-4-(2-fluoro-4-methylanilino)-6-methoxyindazole-1-carboxylate

C20H23FN4O3 — CID 90757801

IUPACtert-butyl 5-amino-4-(2-fluoro-4-methylanilino)-6-methoxyindazole-1-carboxylate
SMILESCOc1cc2c(cnn2C(=O)OC(C)(C)C)c(Nc2ccc(C)cc2F)c1N
InChIInChI=1S/C20H23FN4O3/c1-11-6-7-14(13(21)8-11)24-18-12-10-23-25(19(26)28-20(2,3)4)15(12)9-16(27-5)17(18)22/h6-10,24H,22H2,1-5H3
InChIKeyZQSCRJYIKNVCLW-UHFFFAOYSA-N
MW386.43 g/mol
LogP4.60
Rot. Bonds3

About tert-butyl 5-amino-4-(2-fluoro-4-methylanilino)-6-methoxyindazole-1-carboxylate

tert-butyl 5-amino-4-(2-fluoro-4-methylanilino)-6-methoxyindazole-1-carboxylate (PubChem CID 90757801) has the molecular formula C20H23FN4O3 and a molecular weight of 386.43 g/mol. Its IUPAC name is tert-butyl 5-amino-4-(2-fluoro-4-methylanilino)-6-methoxyindazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-amino-4-(2-fluoro-4-methylanilino)-6-methoxyindazole-1-carboxylate
PubChem CID90757801
Molecular FormulaC20H23FN4O3
Molecular Weight386.43 g/mol
Exact Mass386.18
IUPAC Nametert-butyl 5-amino-4-(2-fluoro-4-methylanilino)-6-methoxyindazole-1-carboxylate
SMILESCOc1cc2c(cnn2C(=O)OC(C)(C)C)c(Nc2ccc(C)cc2F)c1N
InChIInChI=1S/C20H23FN4O3/c1-11-6-7-14(13(21)8-11)24-18-12-10-23-25(19(26)28-20(2,3)4)15(12)9-16(27-5)17(18)22/h6-10,24H,22H2,1-5H3
InChIKeyZQSCRJYIKNVCLW-UHFFFAOYSA-N
XLogP4.60
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.43
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 5-(cyclopropylsulfonylamino)-4-(2-fluoro-4-iodoanilino)indazole-1-carboxylate
CID 67083644
tert-butyl 3-amino-6-methylindazole-1-carboxylate
CID 71659334
tert-butyl 4-[3-cyano-4-(2-fluoro-4-methylanilino)-7-methoxycinnolin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 67084327
4-(2-fluoro-4-methylanilino)-6,7-dimethoxycinnoline-3-carboxamide
CID 53326697
tert-butyl 3-methoxy-6-methylindazole-1-carboxylate
CID 70660035
tert-butyl 3-(2-fluoro-4-methylanilino)azetidine-1-carboxylate
CID 63303129
3,4-difluoro-2-(2-fluoro-4-methylanilino)-N-methoxybenzamide;ethane
CID 164602895
ethane;6-ethyl-3,4-difluoro-2-N-(2-fluoro-4-methylphenyl)benzene-1,2-diamine
CID 143399809
tert-butyl 4-amino-3-(2-fluoro-4-methoxyphenyl)-5-methylpyrazole-1-carboxylate
CID 42873965
tert-butyl 5-hydroxyindazole-1-carboxylate
CID 118798018
tert-butyl 5-[[6-(cyclopropylamino)pyrimidin-4-yl]amino]-6-methoxyindazole-1-carboxylate
CID 175369381
ethane;ethyl 3-(2-fluoro-4-methylanilino)-7-methylfuro[3,2-c]pyridine-2-carboxylate
CID 143636271

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-amino-4-(2-fluoro-4-methylanilino)-6-methoxyindazole-1-carboxylate?
The IUPAC name of tert-butyl 5-amino-4-(2-fluoro-4-methylanilino)-6-methoxyindazole-1-carboxylate (CID 90757801) is tert-butyl 5-amino-4-(2-fluoro-4-methylanilino)-6-methoxyindazole-1-carboxylate.
What is the SMILES notation for tert-butyl 5-amino-4-(2-fluoro-4-methylanilino)-6-methoxyindazole-1-carboxylate?
The canonical SMILES for tert-butyl 5-amino-4-(2-fluoro-4-methylanilino)-6-methoxyindazole-1-carboxylate is COc1cc2c(cnn2C(=O)OC(C)(C)C)c(Nc2ccc(C)cc2F)c1N.
What is the InChIKey of tert-butyl 5-amino-4-(2-fluoro-4-methylanilino)-6-methoxyindazole-1-carboxylate?
The InChIKey is ZQSCRJYIKNVCLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN4O3/c1-11-6-7-14(13(21)8-11)24-18-12-10-23-25(19(26)28-20(2,3)4)15(12)9-16(27-5)17(18)22/h6-10,24H,22H2,1-5H3.
What are the key properties of tert-butyl 5-amino-4-(2-fluoro-4-methylanilino)-6-methoxyindazole-1-carboxylate?
tert-butyl 5-amino-4-(2-fluoro-4-methylanilino)-6-methoxyindazole-1-carboxylate has a molecular weight of 386.43 g/mol, XLogP of 4.60, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-amino-4-(2-fluoro-4-methylanilino)-6-methoxyindazole-1-carboxylate is sourced from PubChem (CID 90757801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).