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

C27H33F3N8O5S — CID 118182627

IUPACtert-butyl 3-[[4-[[2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-6-(trifluoromethoxy)indazol-5-yl]carbamoyl]-1,3-thiazol-2-yl]amino]azetidine-1-carboxylate
SMILESCN1CCN(C(=O)Cn2cc3cc(NC(=O)c4csc(NC5CN(C(=O)OC(C)(C)C)C5)n4)c(OC(F)(F)F)cc3n2)CC1
InChIInChI=1S/C27H33F3N8O5S/c1-26(2,3)43-25(41)37-12-17(13-37)31-24-33-20(15-44-24)23(40)32-19-9-16-11-38(14-22(39)36-7-5-35(4)6-8-36)34-18(16)10-21(19)42-27(28,29)30/h9-11,15,17H,5-8,12-14H2,1-4H3,(H,31,33)(H,32,40)
InChIKeyHAXWAPWCVVQVON-UHFFFAOYSA-N
MW638.67 g/mol
LogP3.45
Rot. Bonds7

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

tert-butyl 3-[[4-[[2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-6-(trifluoromethoxy)indazol-5-yl]carbamoyl]-1,3-thiazol-2-yl]amino]azetidine-1-carboxylate (PubChem CID 118182627) has the molecular formula C27H33F3N8O5S and a molecular weight of 638.67 g/mol. Its IUPAC name is tert-butyl 3-[[4-[[2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-6-(trifluoromethoxy)indazol-5-yl]carbamoyl]-1,3-thiazol-2-yl]amino]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[4-[[2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-6-(trifluoromethoxy)indazol-5-yl]carbamoyl]-1,3-thiazol-2-yl]amino]azetidine-1-carboxylate
PubChem CID118182627
Molecular FormulaC27H33F3N8O5S
Molecular Weight638.67 g/mol
Exact Mass638.22
IUPAC Nametert-butyl 3-[[4-[[2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-6-(trifluoromethoxy)indazol-5-yl]carbamoyl]-1,3-thiazol-2-yl]amino]azetidine-1-carboxylate
SMILESCN1CCN(C(=O)Cn2cc3cc(NC(=O)c4csc(NC5CN(C(=O)OC(C)(C)C)C5)n4)c(OC(F)(F)F)cc3n2)CC1
InChIInChI=1S/C27H33F3N8O5S/c1-26(2,3)43-25(41)37-12-17(13-37)31-24-33-20(15-44-24)23(40)32-19-9-16-11-38(14-22(39)36-7-5-35(4)6-8-36)34-18(16)10-21(19)42-27(28,29)30/h9-11,15,17H,5-8,12-14H2,1-4H3,(H,31,33)(H,32,40)
InChIKeyHAXWAPWCVVQVON-UHFFFAOYSA-N
XLogP3.45
TPSA134.16 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.67
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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

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Related Compounds

US9951086, Example 19
CID 118172810
US10435396, Example 47
CID 137522929
US10435396, Example 25
CID 137377558
3-[[4-[[2-[2-(4-Methylpiperazin-1-yl)-2-oxoethyl]-6-(trifluoromethoxy)indazol-5-yl]carbamoyl]-1,3-thiazol-2-yl]amino]azetidine-1-carboxylic acid
CID 122637045
3-[[4-[[2-[2-[2-(Methylamino)ethylamino]-2-oxoethyl]-6-(trifluoromethoxy)indazol-5-yl]carbamoyl]-1,3-thiazol-2-yl]amino]azetidine-1-carboxylic acid
CID 123754046
N-[4-amino-5-[[2-(4-methylpiperazin-1-yl)-2-oxoethyl]iminomethyl]-2-(trifluoromethoxy)phenyl]-2-(azetidin-3-ylamino)-1,3-thiazole-4-carboxamide
CID 134443196
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
N-[6-methoxy-2-(4-propan-2-ylcyclohexyl)indazol-5-yl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxamide
CID 155448924
N-[2-[4-(1-iodoethyl)cyclohexyl]-6-methoxyindazol-5-yl]-4-(trifluoromethyl)-1,3-thiazole-2-carboxamide
CID 155449116
N-(2-cyclohexyl-6-methoxyindazol-5-yl)-4-(trifluoromethyl)-1,3-thiazole-2-carboxamide
CID 155449117
N-[6-methoxy-2-(4-methyl-4-propan-2-ylcyclohexyl)indazol-5-yl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxamide
CID 155751855
N-(2-cyclohexyl-6-methoxyindazol-5-yl)-4-(trifluoromethyl)-1,3-thiazole-2-carboxamide;propane
CID 155752248

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[4-[[2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-6-(trifluoromethoxy)indazol-5-yl]carbamoyl]-1,3-thiazol-2-yl]amino]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[4-[[2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-6-(trifluoromethoxy)indazol-5-yl]carbamoyl]-1,3-thiazol-2-yl]amino]azetidine-1-carboxylate (CID 118182627) is tert-butyl 3-[[4-[[2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-6-(trifluoromethoxy)indazol-5-yl]carbamoyl]-1,3-thiazol-2-yl]amino]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[4-[[2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-6-(trifluoromethoxy)indazol-5-yl]carbamoyl]-1,3-thiazol-2-yl]amino]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[4-[[2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-6-(trifluoromethoxy)indazol-5-yl]carbamoyl]-1,3-thiazol-2-yl]amino]azetidine-1-carboxylate is CN1CCN(C(=O)Cn2cc3cc(NC(=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-(4-methylpiperazin-1-yl)-2-oxoethyl]-6-(trifluoromethoxy)indazol-5-yl]carbamoyl]-1,3-thiazol-2-yl]amino]azetidine-1-carboxylate?
The InChIKey is HAXWAPWCVVQVON-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33F3N8O5S/c1-26(2,3)43-25(41)37-12-17(13-37)31-24-33-20(15-44-24)23(40)32-19-9-16-11-38(14-22(39)36-7-5-35(4)6-8-36)34-18(16)10-21(19)42-27(28,29)30/h9-11,15,17H,5-8,12-14H2,1-4H3,(H,31,33)(H,32,40).
What are the key properties of tert-butyl 3-[[4-[[2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-6-(trifluoromethoxy)indazol-5-yl]carbamoyl]-1,3-thiazol-2-yl]amino]azetidine-1-carboxylate?
tert-butyl 3-[[4-[[2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-6-(trifluoromethoxy)indazol-5-yl]carbamoyl]-1,3-thiazol-2-yl]amino]azetidine-1-carboxylate has a molecular weight of 638.67 g/mol, XLogP of 3.45, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[4-[[2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-6-(trifluoromethoxy)indazol-5-yl]carbamoyl]-1,3-thiazol-2-yl]amino]azetidine-1-carboxylate is sourced from PubChem (CID 118182627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).