tert-butyl 3-[[4-[2-[2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-6-(trifluoromethoxy)indazol-5-yl]acetyl]-1,3-thiazol-2-yl]amino]azetidine-1-carboxylate

C28H34F3N7O5S — CID 147222799

IUPACtert-butyl 3-[[4-[2-[2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-6-(trifluoromethoxy)indazol-5-yl]acetyl]-1,3-thiazol-2-yl]amino]azetidine-1-carboxylate
SMILESCN1CCN(C(=O)Cn2cc3cc(CC(=O)c4csc(NC5CN(C(=O)OC(C)(C)C)C5)n4)c(OC(F)(F)F)cc3n2)CC1
InChIInChI=1S/C28H34F3N7O5S/c1-27(2,3)43-26(41)37-13-19(14-37)32-25-33-21(16-44-25)22(39)10-17-9-18-12-38(15-24(40)36-7-5-35(4)6-8-36)34-20(18)11-23(17)42-28(29,30)31/h9,11-12,16,19H,5-8,10,13-15H2,1-4H3,(H,32,33)
InChIKeyCHKGPKSZPZSVSP-UHFFFAOYSA-N
MW637.69 g/mol
LogP3.62
Rot. Bonds8

About tert-butyl 3-[[4-[2-[2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-6-(trifluoromethoxy)indazol-5-yl]acetyl]-1,3-thiazol-2-yl]amino]azetidine-1-carboxylate

tert-butyl 3-[[4-[2-[2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-6-(trifluoromethoxy)indazol-5-yl]acetyl]-1,3-thiazol-2-yl]amino]azetidine-1-carboxylate (PubChem CID 147222799) has the molecular formula C28H34F3N7O5S and a molecular weight of 637.69 g/mol. Its IUPAC name is tert-butyl 3-[[4-[2-[2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-6-(trifluoromethoxy)indazol-5-yl]acetyl]-1,3-thiazol-2-yl]amino]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[4-[2-[2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-6-(trifluoromethoxy)indazol-5-yl]acetyl]-1,3-thiazol-2-yl]amino]azetidine-1-carboxylate
PubChem CID147222799
Molecular FormulaC28H34F3N7O5S
Molecular Weight637.69 g/mol
Exact Mass637.23
IUPAC Nametert-butyl 3-[[4-[2-[2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-6-(trifluoromethoxy)indazol-5-yl]acetyl]-1,3-thiazol-2-yl]amino]azetidine-1-carboxylate
SMILESCN1CCN(C(=O)Cn2cc3cc(CC(=O)c4csc(NC5CN(C(=O)OC(C)(C)C)C5)n4)c(OC(F)(F)F)cc3n2)CC1
InChIInChI=1S/C28H34F3N7O5S/c1-27(2,3)43-26(41)37-13-19(14-37)32-25-33-21(16-44-25)22(39)10-17-9-18-12-38(15-24(40)36-7-5-35(4)6-8-36)34-20(18)11-23(17)42-28(29,30)31/h9,11-12,16,19H,5-8,10,13-15H2,1-4H3,(H,32,33)
InChIKeyCHKGPKSZPZSVSP-UHFFFAOYSA-N
XLogP3.62
TPSA122.13 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.69
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze tert-butyl 3-[[4-[2-[2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-6-(trifluoromethoxy)indazol-5-yl]acetyl]-1,3-thiazol-2-yl]amino]azetidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[4-[2-[2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-6-(trifluoromethoxy)indazol-5-yl]acetyl]-1,3-thiazol-2-yl]amino]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[4-[2-[2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-6-(trifluoromethoxy)indazol-5-yl]acetyl]-1,3-thiazol-2-yl]amino]azetidine-1-carboxylate (CID 147222799) is tert-butyl 3-[[4-[2-[2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-6-(trifluoromethoxy)indazol-5-yl]acetyl]-1,3-thiazol-2-yl]amino]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[4-[2-[2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-6-(trifluoromethoxy)indazol-5-yl]acetyl]-1,3-thiazol-2-yl]amino]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[4-[2-[2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-6-(trifluoromethoxy)indazol-5-yl]acetyl]-1,3-thiazol-2-yl]amino]azetidine-1-carboxylate is CN1CCN(C(=O)Cn2cc3cc(CC(=O)c4csc(NC5CN(C(=O)OC(C)(C)C)C5)n4)c(OC(F)(F)F)cc3n2)CC1.
What is the InChIKey of tert-butyl 3-[[4-[2-[2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-6-(trifluoromethoxy)indazol-5-yl]acetyl]-1,3-thiazol-2-yl]amino]azetidine-1-carboxylate?
The InChIKey is CHKGPKSZPZSVSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34F3N7O5S/c1-27(2,3)43-26(41)37-13-19(14-37)32-25-33-21(16-44-25)22(39)10-17-9-18-12-38(15-24(40)36-7-5-35(4)6-8-36)34-20(18)11-23(17)42-28(29,30)31/h9,11-12,16,19H,5-8,10,13-15H2,1-4H3,(H,32,33).
What are the key properties of tert-butyl 3-[[4-[2-[2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-6-(trifluoromethoxy)indazol-5-yl]acetyl]-1,3-thiazol-2-yl]amino]azetidine-1-carboxylate?
tert-butyl 3-[[4-[2-[2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-6-(trifluoromethoxy)indazol-5-yl]acetyl]-1,3-thiazol-2-yl]amino]azetidine-1-carboxylate has a molecular weight of 637.69 g/mol, XLogP of 3.62, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[4-[2-[2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-6-(trifluoromethoxy)indazol-5-yl]acetyl]-1,3-thiazol-2-yl]amino]azetidine-1-carboxylate is sourced from PubChem (CID 147222799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).