tert-butyl 2-[6-[(Z)-2-fluoro-2-(4-pyridazin-4-ylpyrimidin-2-yl)ethenyl]-3-hydroxy-2-(trifluoromethyl)phenyl]-2,9-diazaspiro[5.5]undecane-9-carboxylate

C31H34F4N6O3 — CID 171629917

IUPACtert-butyl 2-[6-[(Z)-2-fluoro-2-(4-pyridazin-4-ylpyrimidin-2-yl)ethenyl]-3-hydroxy-2-(trifluoromethyl)phenyl]-2,9-diazaspiro[5.5]undecane-9-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CCCN(c3c(/C=C(\F)c4nccc(-c5ccnnc5)n4)ccc(O)c3C(F)(F)F)C2)CC1
InChIInChI=1S/C31H34F4N6O3/c1-29(2,3)44-28(43)40-15-10-30(11-16-40)9-4-14-41(19-30)26-20(5-6-24(42)25(26)31(33,34)35)17-22(32)27-36-12-8-23(39-27)21-7-13-37-38-18-21/h5-8,12-13,17-18,42H,4,9-11,14-16,19H2,1-3H3/b22-17-
InChIKeyJREXGNLLZJRASC-XLNRJJMWSA-N
MW614.64 g/mol
LogP6.74
Rot. Bonds4

About tert-butyl 2-[6-[(Z)-2-fluoro-2-(4-pyridazin-4-ylpyrimidin-2-yl)ethenyl]-3-hydroxy-2-(trifluoromethyl)phenyl]-2,9-diazaspiro[5.5]undecane-9-carboxylate

tert-butyl 2-[6-[(Z)-2-fluoro-2-(4-pyridazin-4-ylpyrimidin-2-yl)ethenyl]-3-hydroxy-2-(trifluoromethyl)phenyl]-2,9-diazaspiro[5.5]undecane-9-carboxylate (PubChem CID 171629917) has the molecular formula C31H34F4N6O3 and a molecular weight of 614.64 g/mol. Its IUPAC name is tert-butyl 2-[6-[(Z)-2-fluoro-2-(4-pyridazin-4-ylpyrimidin-2-yl)ethenyl]-3-hydroxy-2-(trifluoromethyl)phenyl]-2,9-diazaspiro[5.5]undecane-9-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[6-[(Z)-2-fluoro-2-(4-pyridazin-4-ylpyrimidin-2-yl)ethenyl]-3-hydroxy-2-(trifluoromethyl)phenyl]-2,9-diazaspiro[5.5]undecane-9-carboxylate
PubChem CID171629917
Molecular FormulaC31H34F4N6O3
Molecular Weight614.64 g/mol
Exact Mass614.26
IUPAC Nametert-butyl 2-[6-[(Z)-2-fluoro-2-(4-pyridazin-4-ylpyrimidin-2-yl)ethenyl]-3-hydroxy-2-(trifluoromethyl)phenyl]-2,9-diazaspiro[5.5]undecane-9-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CCCN(c3c(/C=C(\F)c4nccc(-c5ccnnc5)n4)ccc(O)c3C(F)(F)F)C2)CC1
InChIInChI=1S/C31H34F4N6O3/c1-29(2,3)44-28(43)40-15-10-30(11-16-40)9-4-14-41(19-30)26-20(5-6-24(42)25(26)31(33,34)35)17-22(32)27-36-12-8-23(39-27)21-7-13-37-38-18-21/h5-8,12-13,17-18,42H,4,9-11,14-16,19H2,1-3H3/b22-17-
InChIKeyJREXGNLLZJRASC-XLNRJJMWSA-N
XLogP6.74
TPSA104.57 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.64
LogP ≤ 56.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl 2-[6-[(Z)-2-fluoro-2-(4-pyridazin-4-ylpyrimidin-2-yl)ethenyl]-3-hydroxy-2-(trifluoromethyl)phenyl]-2,9-diazaspiro[5.5]undecane-9-carboxylate with MolForge

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Related Compounds

tert-butyl 2-[3-(2,4-difluorophenoxy)-6-[(Z)-2-fluoro-2-(6-pyridazin-4-ylpyrazin-2-yl)ethenyl]-2-(trifluoromethyl)phenyl]-2,9-diazaspiro[5.5]undecane-9-carboxylate
CID 171629924
tert-butyl 2-[3-[(3-fluoro-2-pyridinyl)oxy]-6-[(Z)-2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-2-(trifluoromethyl)phenyl]-2,9-diazaspiro[5.5]undecane-9-carboxylate
CID 171630026
CID 160639767
CID 160639767
[1-[2-chloro-3-(4-fluoro-2-methoxyphenoxy)-6-[(Z)-2-fluoro-2-(4-pyridazin-4-ylpyrimidin-2-yl)ethenyl]phenyl]piperidin-3-yl]methanamine
CID 174338715
tert-butyl 9-[3-pyridazin-4-yl-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]-2,9-diazaspiro[4.5]decane-2-carboxylate
CID 165156421
tert-butyl 4-[3-cyclobutyloxy-6-[(Z)-2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-2-(trifluoromethyl)phenyl]-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate
CID 171845219
tert-butyl 8-(8-chloro-2-pyridin-4-ylpyrido[3,4-d]pyrimidin-4-yl)-2,8-diazaspiro[4.5]decane-2-carboxylate
CID 167233063
tert-butyl 2-[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate
CID 165130455
tert-butyl 4-[4-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-2-yl]piperidine-1-carboxylate
CID 86626634
2-[6-[(Z)-2-[6-(3,3-difluoroazetidin-1-yl)pyrazin-2-yl]-2-fluoroethenyl]-3-phenoxy-2-(trifluoromethyl)phenyl]-9-ethyl-2,9-diazaspiro[5.5]undecane
CID 171630041
CID 89265211
CID 89265211
tert-butyl 7-azaspiro[3.5]nonane-7-carboxylate
CID 130609664

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[6-[(Z)-2-fluoro-2-(4-pyridazin-4-ylpyrimidin-2-yl)ethenyl]-3-hydroxy-2-(trifluoromethyl)phenyl]-2,9-diazaspiro[5.5]undecane-9-carboxylate?
The IUPAC name of tert-butyl 2-[6-[(Z)-2-fluoro-2-(4-pyridazin-4-ylpyrimidin-2-yl)ethenyl]-3-hydroxy-2-(trifluoromethyl)phenyl]-2,9-diazaspiro[5.5]undecane-9-carboxylate (CID 171629917) is tert-butyl 2-[6-[(Z)-2-fluoro-2-(4-pyridazin-4-ylpyrimidin-2-yl)ethenyl]-3-hydroxy-2-(trifluoromethyl)phenyl]-2,9-diazaspiro[5.5]undecane-9-carboxylate.
What is the SMILES notation for tert-butyl 2-[6-[(Z)-2-fluoro-2-(4-pyridazin-4-ylpyrimidin-2-yl)ethenyl]-3-hydroxy-2-(trifluoromethyl)phenyl]-2,9-diazaspiro[5.5]undecane-9-carboxylate?
The canonical SMILES for tert-butyl 2-[6-[(Z)-2-fluoro-2-(4-pyridazin-4-ylpyrimidin-2-yl)ethenyl]-3-hydroxy-2-(trifluoromethyl)phenyl]-2,9-diazaspiro[5.5]undecane-9-carboxylate is CC(C)(C)OC(=O)N1CCC2(CCCN(c3c(/C=C(\F)c4nccc(-c5ccnnc5)n4)ccc(O)c3C(F)(F)F)C2)CC1.
What is the InChIKey of tert-butyl 2-[6-[(Z)-2-fluoro-2-(4-pyridazin-4-ylpyrimidin-2-yl)ethenyl]-3-hydroxy-2-(trifluoromethyl)phenyl]-2,9-diazaspiro[5.5]undecane-9-carboxylate?
The InChIKey is JREXGNLLZJRASC-XLNRJJMWSA-N. The full InChI is InChI=1S/C31H34F4N6O3/c1-29(2,3)44-28(43)40-15-10-30(11-16-40)9-4-14-41(19-30)26-20(5-6-24(42)25(26)31(33,34)35)17-22(32)27-36-12-8-23(39-27)21-7-13-37-38-18-21/h5-8,12-13,17-18,42H,4,9-11,14-16,19H2,1-3H3/b22-17-.
What are the key properties of tert-butyl 2-[6-[(Z)-2-fluoro-2-(4-pyridazin-4-ylpyrimidin-2-yl)ethenyl]-3-hydroxy-2-(trifluoromethyl)phenyl]-2,9-diazaspiro[5.5]undecane-9-carboxylate?
tert-butyl 2-[6-[(Z)-2-fluoro-2-(4-pyridazin-4-ylpyrimidin-2-yl)ethenyl]-3-hydroxy-2-(trifluoromethyl)phenyl]-2,9-diazaspiro[5.5]undecane-9-carboxylate has a molecular weight of 614.64 g/mol, XLogP of 6.74, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[6-[(Z)-2-fluoro-2-(4-pyridazin-4-ylpyrimidin-2-yl)ethenyl]-3-hydroxy-2-(trifluoromethyl)phenyl]-2,9-diazaspiro[5.5]undecane-9-carboxylate is sourced from PubChem (CID 171629917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).