tert-butyl 4-amino-2,3-bis[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)-4-pyridinyl]-4-oxobutanoate

C30H39F6N7O3 — CID 87184540

IUPACtert-butyl 4-amino-2,3-bis[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)-4-pyridinyl]-4-oxobutanoate
SMILESCN1CCN(c2cc(C(C(N)=O)C(C(=O)OC(C)(C)C)c3cc(N4CCN(C)CC4)ncc3C(F)(F)F)c(C(F)(F)F)cn2)CC1
InChIInChI=1S/C30H39F6N7O3/c1-28(2,3)46-27(45)25(19-15-23(39-17-21(19)30(34,35)36)43-12-8-41(5)9-13-43)24(26(37)44)18-14-22(38-16-20(18)29(31,32)33)42-10-6-40(4)7-11-42/h14-17,24-25H,6-13H2,1-5H3,(H2,37,44)
InChIKeyLXXBBEPJNBEPAD-UHFFFAOYSA-N
MW659.68 g/mol
LogP3.71
Rot. Bonds7

About tert-butyl 4-amino-2,3-bis[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)-4-pyridinyl]-4-oxobutanoate

tert-butyl 4-amino-2,3-bis[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)-4-pyridinyl]-4-oxobutanoate (PubChem CID 87184540) has the molecular formula C30H39F6N7O3 and a molecular weight of 659.68 g/mol. Its IUPAC name is tert-butyl 4-amino-2,3-bis[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)-4-pyridinyl]-4-oxobutanoate.

Molecular Properties

Compound Nametert-butyl 4-amino-2,3-bis[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)-4-pyridinyl]-4-oxobutanoate
PubChem CID87184540
Molecular FormulaC30H39F6N7O3
Molecular Weight659.68 g/mol
Exact Mass659.30
IUPAC Nametert-butyl 4-amino-2,3-bis[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)-4-pyridinyl]-4-oxobutanoate
SMILESCN1CCN(c2cc(C(C(N)=O)C(C(=O)OC(C)(C)C)c3cc(N4CCN(C)CC4)ncc3C(F)(F)F)c(C(F)(F)F)cn2)CC1
InChIInChI=1S/C30H39F6N7O3/c1-28(2,3)46-27(45)25(19-15-23(39-17-21(19)30(34,35)36)43-12-8-41(5)9-13-43)24(26(37)44)18-14-22(38-16-20(18)29(31,32)33)42-10-6-40(4)7-11-42/h14-17,24-25H,6-13H2,1-5H3,(H2,37,44)
InChIKeyLXXBBEPJNBEPAD-UHFFFAOYSA-N
XLogP3.71
TPSA108.13 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500659.68
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze tert-butyl 4-amino-2,3-bis[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)-4-pyridinyl]-4-oxobutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-amino-2,3-bis[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)-4-pyridinyl]-4-oxobutanoate?
The IUPAC name of tert-butyl 4-amino-2,3-bis[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)-4-pyridinyl]-4-oxobutanoate (CID 87184540) is tert-butyl 4-amino-2,3-bis[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)-4-pyridinyl]-4-oxobutanoate.
What is the SMILES notation for tert-butyl 4-amino-2,3-bis[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)-4-pyridinyl]-4-oxobutanoate?
The canonical SMILES for tert-butyl 4-amino-2,3-bis[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)-4-pyridinyl]-4-oxobutanoate is CN1CCN(c2cc(C(C(N)=O)C(C(=O)OC(C)(C)C)c3cc(N4CCN(C)CC4)ncc3C(F)(F)F)c(C(F)(F)F)cn2)CC1.
What is the InChIKey of tert-butyl 4-amino-2,3-bis[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)-4-pyridinyl]-4-oxobutanoate?
The InChIKey is LXXBBEPJNBEPAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39F6N7O3/c1-28(2,3)46-27(45)25(19-15-23(39-17-21(19)30(34,35)36)43-12-8-41(5)9-13-43)24(26(37)44)18-14-22(38-16-20(18)29(31,32)33)42-10-6-40(4)7-11-42/h14-17,24-25H,6-13H2,1-5H3,(H2,37,44).
What are the key properties of tert-butyl 4-amino-2,3-bis[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)-4-pyridinyl]-4-oxobutanoate?
tert-butyl 4-amino-2,3-bis[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)-4-pyridinyl]-4-oxobutanoate has a molecular weight of 659.68 g/mol, XLogP of 3.71, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-amino-2,3-bis[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)-4-pyridinyl]-4-oxobutanoate is sourced from PubChem (CID 87184540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).