1-O-tert-butyl 5-O-methyl 3-[(4-fluorobenzoyl)amino]indazole-1,5-dicarboxylate

C21H20FN3O5 — CID 122584383

IUPAC1-O-tert-butyl 5-O-methyl 3-[(4-fluorobenzoyl)amino]indazole-1,5-dicarboxylate
SMILESCOC(=O)c1ccc2c(c1)c(NC(=O)c1ccc(F)cc1)nn2C(=O)OC(C)(C)C
InChIInChI=1S/C21H20FN3O5/c1-21(2,3)30-20(28)25-16-10-7-13(19(27)29-4)11-15(16)17(24-25)23-18(26)12-5-8-14(22)9-6-12/h5-11H,1-4H3,(H,23,24,26)
InChIKeyCLHJELXKSGOSFN-UHFFFAOYSA-N
MW413.41 g/mol
LogP4.00
Rot. Bonds3

About 1-O-tert-butyl 5-O-methyl 3-[(4-fluorobenzoyl)amino]indazole-1,5-dicarboxylate

1-O-tert-butyl 5-O-methyl 3-[(4-fluorobenzoyl)amino]indazole-1,5-dicarboxylate (PubChem CID 122584383) has the molecular formula C21H20FN3O5 and a molecular weight of 413.41 g/mol. Its IUPAC name is 1-O-tert-butyl 5-O-methyl 3-[(4-fluorobenzoyl)amino]indazole-1,5-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 5-O-methyl 3-[(4-fluorobenzoyl)amino]indazole-1,5-dicarboxylate
PubChem CID122584383
Molecular FormulaC21H20FN3O5
Molecular Weight413.41 g/mol
Exact Mass413.14
IUPAC Name1-O-tert-butyl 5-O-methyl 3-[(4-fluorobenzoyl)amino]indazole-1,5-dicarboxylate
SMILESCOC(=O)c1ccc2c(c1)c(NC(=O)c1ccc(F)cc1)nn2C(=O)OC(C)(C)C
InChIInChI=1S/C21H20FN3O5/c1-21(2,3)30-20(28)25-16-10-7-13(19(27)29-4)11-15(16)17(24-25)23-18(26)12-5-8-14(22)9-6-12/h5-11H,1-4H3,(H,23,24,26)
InChIKeyCLHJELXKSGOSFN-UHFFFAOYSA-N
XLogP4.00
TPSA99.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.41
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-O-tert-butyl 5-O-methyl 3-(fluorooxymethylamino)indazole-1,5-dicarboxylate
CID 138644315
tert-butyl 3-[(4-fluorobenzoyl)amino]-1-(2-methylpropanoyl)-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate
CID 141417095
tert-butyl 3-[[8-[(2,6-difluorophenyl)methoxy]-2-methylimidazo[1,2-a]pyridine-3-carbonyl]amino]-5-fluoroindazole-1-carboxylate
CID 118144901
1-O-tert-butyl 5-O-methyl benzotriazole-1,5-dicarboxylate;1-O-tert-butyl 6-O-methyl benzotriazole-1,6-dicarboxylate
CID 162068541
1-ethoxycarbonyl-3-[(4-fluorobenzoyl)amino]thieno[3,2-d]pyrazole-5-carboxylic acid
CID 66786776
tert-butyl 3-(methylamino)indazole-1-carboxylate
CID 175803932
5-O-tert-butyl 1-O-ethyl 3-[(4-methoxycarbonylbenzoyl)amino]-6,6-dimethyl-4H-pyrrolo[3,4-d]pyrazole-1,5-dicarboxylate
CID 155781626
tert-butyl 6-(4-fluorophenoxy)-3-methylindazole-1-carboxylate
CID 76852757
tert-butyl 6-(4-chloro-2-fluoroanilino)-3-[[4-(1-methylpiperidin-4-yl)benzoyl]amino]indazole-1-carboxylate
CID 162773518
methyl 3-iodo-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indazole-5-carboxylate
CID 118322422
tert-butyl 5-bromo-3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]indazole-1-carboxylate
CID 58287783
tert-butyl 6-(2-ethyl-6-fluoroanilino)-3-[[4-(1-methylpiperidin-4-yl)benzoyl]amino]indazole-1-carboxylate
CID 162773530

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 5-O-methyl 3-[(4-fluorobenzoyl)amino]indazole-1,5-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 5-O-methyl 3-[(4-fluorobenzoyl)amino]indazole-1,5-dicarboxylate (CID 122584383) is 1-O-tert-butyl 5-O-methyl 3-[(4-fluorobenzoyl)amino]indazole-1,5-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 5-O-methyl 3-[(4-fluorobenzoyl)amino]indazole-1,5-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 5-O-methyl 3-[(4-fluorobenzoyl)amino]indazole-1,5-dicarboxylate is COC(=O)c1ccc2c(c1)c(NC(=O)c1ccc(F)cc1)nn2C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 5-O-methyl 3-[(4-fluorobenzoyl)amino]indazole-1,5-dicarboxylate?
The InChIKey is CLHJELXKSGOSFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN3O5/c1-21(2,3)30-20(28)25-16-10-7-13(19(27)29-4)11-15(16)17(24-25)23-18(26)12-5-8-14(22)9-6-12/h5-11H,1-4H3,(H,23,24,26).
What are the key properties of 1-O-tert-butyl 5-O-methyl 3-[(4-fluorobenzoyl)amino]indazole-1,5-dicarboxylate?
1-O-tert-butyl 5-O-methyl 3-[(4-fluorobenzoyl)amino]indazole-1,5-dicarboxylate has a molecular weight of 413.41 g/mol, XLogP of 4.00, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 5-O-methyl 3-[(4-fluorobenzoyl)amino]indazole-1,5-dicarboxylate is sourced from PubChem (CID 122584383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).