methyl 2-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]indazol-1-yl]-4-(trifluoromethyl)phenyl]butanoate

C24H26F3N3O4 — CID 140624959

IUPACmethyl 2-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]indazol-1-yl]-4-(trifluoromethyl)phenyl]butanoate
SMILESCCC(C(=O)OC)c1ccc(C(F)(F)F)cc1-n1ncc2c(NC(=O)OC(C)(C)C)cccc21
InChIInChI=1S/C24H26F3N3O4/c1-6-15(21(31)33-5)16-11-10-14(24(25,26)27)12-20(16)30-19-9-7-8-18(17(19)13-28-30)29-22(32)34-23(2,3)4/h7-13,15H,6H2,1-5H3,(H,29,32)
InChIKeyGEKWBZOUFMCMJK-UHFFFAOYSA-N
MW477.48 g/mol
LogP6.06
Rot. Bonds5

About methyl 2-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]indazol-1-yl]-4-(trifluoromethyl)phenyl]butanoate

methyl 2-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]indazol-1-yl]-4-(trifluoromethyl)phenyl]butanoate (PubChem CID 140624959) has the molecular formula C24H26F3N3O4 and a molecular weight of 477.48 g/mol. Its IUPAC name is methyl 2-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]indazol-1-yl]-4-(trifluoromethyl)phenyl]butanoate.

Molecular Properties

Compound Namemethyl 2-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]indazol-1-yl]-4-(trifluoromethyl)phenyl]butanoate
PubChem CID140624959
Molecular FormulaC24H26F3N3O4
Molecular Weight477.48 g/mol
Exact Mass477.19
IUPAC Namemethyl 2-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]indazol-1-yl]-4-(trifluoromethyl)phenyl]butanoate
SMILESCCC(C(=O)OC)c1ccc(C(F)(F)F)cc1-n1ncc2c(NC(=O)OC(C)(C)C)cccc21
InChIInChI=1S/C24H26F3N3O4/c1-6-15(21(31)33-5)16-11-10-14(24(25,26)27)12-20(16)30-19-9-7-8-18(17(19)13-28-30)29-22(32)34-23(2,3)4/h7-13,15H,6H2,1-5H3,(H,29,32)
InChIKeyGEKWBZOUFMCMJK-UHFFFAOYSA-N
XLogP6.06
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.48
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 2-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]indazol-1-yl]-4-(trifluoromethyl)phenyl]butanoate with MolForge

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Related Compounds

methyl 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]indazol-1-yl]-2-[4-(trifluoromethyl)phenyl]acetate
CID 90031277
tert-butyl N-[1-[2-(4-chlorophenyl)-4,4,4-trifluoro-1-hydroxybutan-2-yl]indazol-4-yl]carbamate
CID 70561960
[4-[(2-methylpropan-2-yl)oxycarbonylamino]indazol-1-yl] 2-(4-chlorophenyl)-2-methylbutanoate
CID 174693925
3-(4-chlorophenyl)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]indazol-1-yl]propanoic acid
CID 175299635
tert-butyl N-(1-aminoindol-4-yl)carbamate
CID 58607316
tert-butyl N-[2-iodo-5-(trifluoromethyl)phenyl]carbamate
CID 121016303
methyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]butanoate
CID 107240144
tert-butyl N-[[4-chloro-3-[[1-[3-(trifluoromethoxy)phenyl]indazol-4-yl]carbamoyl]phenyl]methyl]carbamate
CID 168967980
5-[(butanoylamino)methyl]-2-chloro-N-[1-[4-(trifluoromethyl)phenyl]indazol-4-yl]benzamide
CID 168968124
tert-butyl N-[2-[(2-fluoro-3-hydroxyphenyl)-hydroxymethyl]-4-(trifluoromethyl)phenyl]carbamate
CID 71084549
tert-butyl N-[2-[[5-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbonyl]amino]ethyl]carbamate
CID 52778135
tert-butyl N-(3-fluoro-2-methoxyphenyl)carbamate
CID 121232357

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]indazol-1-yl]-4-(trifluoromethyl)phenyl]butanoate?
The IUPAC name of methyl 2-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]indazol-1-yl]-4-(trifluoromethyl)phenyl]butanoate (CID 140624959) is methyl 2-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]indazol-1-yl]-4-(trifluoromethyl)phenyl]butanoate.
What is the SMILES notation for methyl 2-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]indazol-1-yl]-4-(trifluoromethyl)phenyl]butanoate?
The canonical SMILES for methyl 2-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]indazol-1-yl]-4-(trifluoromethyl)phenyl]butanoate is CCC(C(=O)OC)c1ccc(C(F)(F)F)cc1-n1ncc2c(NC(=O)OC(C)(C)C)cccc21.
What is the InChIKey of methyl 2-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]indazol-1-yl]-4-(trifluoromethyl)phenyl]butanoate?
The InChIKey is GEKWBZOUFMCMJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F3N3O4/c1-6-15(21(31)33-5)16-11-10-14(24(25,26)27)12-20(16)30-19-9-7-8-18(17(19)13-28-30)29-22(32)34-23(2,3)4/h7-13,15H,6H2,1-5H3,(H,29,32).
What are the key properties of methyl 2-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]indazol-1-yl]-4-(trifluoromethyl)phenyl]butanoate?
methyl 2-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]indazol-1-yl]-4-(trifluoromethyl)phenyl]butanoate has a molecular weight of 477.48 g/mol, XLogP of 6.06, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]indazol-1-yl]-4-(trifluoromethyl)phenyl]butanoate is sourced from PubChem (CID 140624959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).