tert-butyl N-[(1S)-1-(5-bromo-2-methylsulfonylpyrimidin-4-yl)-2-(3,5-difluorophenyl)ethyl]carbamate

C18H20BrF2N3O4S — CID 90290216

IUPACtert-butyl N-[(1S)-1-(5-bromo-2-methylsulfonylpyrimidin-4-yl)-2-(3,5-difluorophenyl)ethyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1cc(F)cc(F)c1)c1nc(S(C)(=O)=O)ncc1Br
InChIInChI=1S/C18H20BrF2N3O4S/c1-18(2,3)28-17(25)23-14(7-10-5-11(20)8-12(21)6-10)15-13(19)9-22-16(24-15)29(4,26)27/h5-6,8-9,14H,7H2,1-4H3,(H,23,25)/t14-/m0/s1
InChIKeyNZEZBGGZSRVKNI-AWEZNQCLSA-N
MW492.34 g/mol
LogP3.73
Rot. Bonds5

About tert-butyl N-[(1S)-1-(5-bromo-2-methylsulfonylpyrimidin-4-yl)-2-(3,5-difluorophenyl)ethyl]carbamate

tert-butyl N-[(1S)-1-(5-bromo-2-methylsulfonylpyrimidin-4-yl)-2-(3,5-difluorophenyl)ethyl]carbamate (PubChem CID 90290216) has the molecular formula C18H20BrF2N3O4S and a molecular weight of 492.34 g/mol. Its IUPAC name is tert-butyl N-[(1S)-1-(5-bromo-2-methylsulfonylpyrimidin-4-yl)-2-(3,5-difluorophenyl)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-1-(5-bromo-2-methylsulfonylpyrimidin-4-yl)-2-(3,5-difluorophenyl)ethyl]carbamate
PubChem CID90290216
Molecular FormulaC18H20BrF2N3O4S
Molecular Weight492.34 g/mol
Exact Mass491.03
IUPAC Nametert-butyl N-[(1S)-1-(5-bromo-2-methylsulfonylpyrimidin-4-yl)-2-(3,5-difluorophenyl)ethyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1cc(F)cc(F)c1)c1nc(S(C)(=O)=O)ncc1Br
InChIInChI=1S/C18H20BrF2N3O4S/c1-18(2,3)28-17(25)23-14(7-10-5-11(20)8-12(21)6-10)15-13(19)9-22-16(24-15)29(4,26)27/h5-6,8-9,14H,7H2,1-4H3,(H,23,25)/t14-/m0/s1
InChIKeyNZEZBGGZSRVKNI-AWEZNQCLSA-N
XLogP3.73
TPSA98.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.34
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl N-[(1S)-1-(3,6-dibromo-2-pyridinyl)-2-(3,5-difluorophenyl)ethyl]carbamate
CID 90290190
tert-butyl N-[1-[3-bromo-6-(3,3-dimethylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamate
CID 123363925
tert-butyl N-[1-[3,6-dibromo-5-(cyclopropanecarbonylamino)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamate;ethane
CID 162530480
[6-bromo-2-[2-(3,5-difluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3-pyridinyl]boronic acid
CID 90375598
tert-butyl N-[1-[4-bromo-1-(3-methyl-3-methylsulfonylbut-1-ynyl)-5,6,7,8-tetrahydroisoquinolin-3-yl]-2-(3,5-difluorophenyl)ethyl]carbamate
CID 175285663
tert-butyl N-[(1S)-1-[6-bromo-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-b]pyridin-5-yl]-2-(3,5-difluorophenyl)ethyl]carbamate;tert-butyl N-[(1R)-1-[6-bromo-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-b]pyridin-5-yl]-2-(3,5-difluorophenyl)ethyl]carbamate
CID 157189796
tert-butyl N-[(1S)-1-[5-amino-6-bromo-3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamate
CID 90290198
tert-butyl (3R)-3-(5-bromopyrimidin-4-yl)-4-(3,5-difluorophenyl)butanoate
CID 157450073
tert-butyl N-[1-[5-(3-carbamoyl-4-fluorophenyl)pyrimidin-4-yl]-2-(3,5-difluorophenyl)ethyl]carbamate
CID 71185281
tert-butyl N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]quinoxalin-2-yl]-2-(3,5-difluorophenyl)ethyl]carbamate
CID 154628958
tert-butyl N-[1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]quinoxalin-2-yl]-2-(3,5-difluorophenyl)ethyl]carbamate
CID 142466289
tert-butyl N-[1-[5-amino-3-[(Z)-2-methyliminohex-3-en-3-yl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamate
CID 123860896

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-1-(5-bromo-2-methylsulfonylpyrimidin-4-yl)-2-(3,5-difluorophenyl)ethyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-1-(5-bromo-2-methylsulfonylpyrimidin-4-yl)-2-(3,5-difluorophenyl)ethyl]carbamate (CID 90290216) is tert-butyl N-[(1S)-1-(5-bromo-2-methylsulfonylpyrimidin-4-yl)-2-(3,5-difluorophenyl)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-1-(5-bromo-2-methylsulfonylpyrimidin-4-yl)-2-(3,5-difluorophenyl)ethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-1-(5-bromo-2-methylsulfonylpyrimidin-4-yl)-2-(3,5-difluorophenyl)ethyl]carbamate is CC(C)(C)OC(=O)N[C@@H](Cc1cc(F)cc(F)c1)c1nc(S(C)(=O)=O)ncc1Br.
What is the InChIKey of tert-butyl N-[(1S)-1-(5-bromo-2-methylsulfonylpyrimidin-4-yl)-2-(3,5-difluorophenyl)ethyl]carbamate?
The InChIKey is NZEZBGGZSRVKNI-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H20BrF2N3O4S/c1-18(2,3)28-17(25)23-14(7-10-5-11(20)8-12(21)6-10)15-13(19)9-22-16(24-15)29(4,26)27/h5-6,8-9,14H,7H2,1-4H3,(H,23,25)/t14-/m0/s1.
What are the key properties of tert-butyl N-[(1S)-1-(5-bromo-2-methylsulfonylpyrimidin-4-yl)-2-(3,5-difluorophenyl)ethyl]carbamate?
tert-butyl N-[(1S)-1-(5-bromo-2-methylsulfonylpyrimidin-4-yl)-2-(3,5-difluorophenyl)ethyl]carbamate has a molecular weight of 492.34 g/mol, XLogP of 3.73, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-1-(5-bromo-2-methylsulfonylpyrimidin-4-yl)-2-(3,5-difluorophenyl)ethyl]carbamate is sourced from PubChem (CID 90290216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).