tert-butyl N-[[4-bromo-1-[4-(pentafluoro-λ6-sulfanyl)phenyl]indazol-3-yl]methyl]carbamate

C19H19BrF5N3O2S — CID 168825155

IUPACtert-butyl N-[[4-bromo-1-[4-(pentafluoro-λ6-sulfanyl)phenyl]indazol-3-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1nn(-c2ccc(S(F)(F)(F)(F)F)cc2)c2cccc(Br)c12
InChIInChI=1S/C19H19BrF5N3O2S/c1-19(2,3)30-18(29)26-11-15-17-14(20)5-4-6-16(17)28(27-15)12-7-9-13(10-8-12)31(21,22,23,24)25/h4-10H,11H2,1-3H3,(H,26,29)
InChIKeyCCBCDCWIWKPEQA-UHFFFAOYSA-N
MW528.34 g/mol
LogP7.47
Rot. Bonds4

About tert-butyl N-[[4-bromo-1-[4-(pentafluoro-λ6-sulfanyl)phenyl]indazol-3-yl]methyl]carbamate

tert-butyl N-[[4-bromo-1-[4-(pentafluoro-λ6-sulfanyl)phenyl]indazol-3-yl]methyl]carbamate (PubChem CID 168825155) has the molecular formula C19H19BrF5N3O2S and a molecular weight of 528.34 g/mol. Its IUPAC name is tert-butyl N-[[4-bromo-1-[4-(pentafluoro-λ6-sulfanyl)phenyl]indazol-3-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-bromo-1-[4-(pentafluoro-λ6-sulfanyl)phenyl]indazol-3-yl]methyl]carbamate
PubChem CID168825155
Molecular FormulaC19H19BrF5N3O2S
Molecular Weight528.34 g/mol
Exact Mass527.03
IUPAC Nametert-butyl N-[[4-bromo-1-[4-(pentafluoro-λ6-sulfanyl)phenyl]indazol-3-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1nn(-c2ccc(S(F)(F)(F)(F)F)cc2)c2cccc(Br)c12
InChIInChI=1S/C19H19BrF5N3O2S/c1-19(2,3)30-18(29)26-11-15-17-14(20)5-4-6-16(17)28(27-15)12-7-9-13(10-8-12)31(21,22,23,24)25/h4-10H,11H2,1-3H3,(H,26,29)
InChIKeyCCBCDCWIWKPEQA-UHFFFAOYSA-N
XLogP7.47
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.34
LogP ≤ 57.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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ethyl 1-[4-(difluoromethoxy)phenyl]-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrazolo[3,4-b]pyridine-4-carboxylate
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tert-butyl N-[[4-(3-methoxyazetidin-1-yl)-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridin-3-yl]methyl]carbamate
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tert-butyl N-[[3-[5-(dihydroxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]carbamate
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tert-butyl N-[(1-ethylpyrazol-3-yl)methyl]carbamate
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tert-butyl N-[2-[1-(2-bromophenyl)sulfonylindol-3-yl]ethyl]carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-bromo-1-[4-(pentafluoro-λ6-sulfanyl)phenyl]indazol-3-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[4-bromo-1-[4-(pentafluoro-λ6-sulfanyl)phenyl]indazol-3-yl]methyl]carbamate (CID 168825155) is tert-butyl N-[[4-bromo-1-[4-(pentafluoro-λ6-sulfanyl)phenyl]indazol-3-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[4-bromo-1-[4-(pentafluoro-λ6-sulfanyl)phenyl]indazol-3-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[4-bromo-1-[4-(pentafluoro-λ6-sulfanyl)phenyl]indazol-3-yl]methyl]carbamate is CC(C)(C)OC(=O)NCc1nn(-c2ccc(S(F)(F)(F)(F)F)cc2)c2cccc(Br)c12.
What is the InChIKey of tert-butyl N-[[4-bromo-1-[4-(pentafluoro-λ6-sulfanyl)phenyl]indazol-3-yl]methyl]carbamate?
The InChIKey is CCBCDCWIWKPEQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrF5N3O2S/c1-19(2,3)30-18(29)26-11-15-17-14(20)5-4-6-16(17)28(27-15)12-7-9-13(10-8-12)31(21,22,23,24)25/h4-10H,11H2,1-3H3,(H,26,29).
What are the key properties of tert-butyl N-[[4-bromo-1-[4-(pentafluoro-λ6-sulfanyl)phenyl]indazol-3-yl]methyl]carbamate?
tert-butyl N-[[4-bromo-1-[4-(pentafluoro-λ6-sulfanyl)phenyl]indazol-3-yl]methyl]carbamate has a molecular weight of 528.34 g/mol, XLogP of 7.47, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-bromo-1-[4-(pentafluoro-λ6-sulfanyl)phenyl]indazol-3-yl]methyl]carbamate is sourced from PubChem (CID 168825155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).