tert-butyl N-[1-[3,6-dibromo-5-(cyclopropanecarbonylamino)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamate;ethane

C24H29Br2F2N3O3 — CID 162530480

IUPACtert-butyl N-[1-[3,6-dibromo-5-(cyclopropanecarbonylamino)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamate;ethane
SMILESCC.CC(C)(C)OC(=O)NC(Cc1cc(F)cc(F)c1)c1nc(Br)c(NC(=O)C2CC2)cc1Br
InChIInChI=1S/C22H23Br2F2N3O3.C2H6/c1-22(2,3)32-21(31)28-16(8-11-6-13(25)9-14(26)7-11)18-15(23)10-17(19(24)29-18)27-20(30)12-4-5-12;1-2/h6-7,9-10,12,16H,4-5,8H2,1-3H3,(H,27,30)(H,28,31);1-2H3
InChIKeyUTIZMZJURJKLLZ-UHFFFAOYSA-N
MW605.32 g/mol
LogP7.07
Rot. Bonds6

About tert-butyl N-[1-[3,6-dibromo-5-(cyclopropanecarbonylamino)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamate;ethane

tert-butyl N-[1-[3,6-dibromo-5-(cyclopropanecarbonylamino)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamate;ethane (PubChem CID 162530480) has the molecular formula C24H29Br2F2N3O3 and a molecular weight of 605.32 g/mol. Its IUPAC name is tert-butyl N-[1-[3,6-dibromo-5-(cyclopropanecarbonylamino)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamate;ethane.

Molecular Properties

Compound Nametert-butyl N-[1-[3,6-dibromo-5-(cyclopropanecarbonylamino)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamate;ethane
PubChem CID162530480
Molecular FormulaC24H29Br2F2N3O3
Molecular Weight605.32 g/mol
Exact Mass603.05
IUPAC Nametert-butyl N-[1-[3,6-dibromo-5-(cyclopropanecarbonylamino)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamate;ethane
SMILESCC.CC(C)(C)OC(=O)NC(Cc1cc(F)cc(F)c1)c1nc(Br)c(NC(=O)C2CC2)cc1Br
InChIInChI=1S/C22H23Br2F2N3O3.C2H6/c1-22(2,3)32-21(31)28-16(8-11-6-13(25)9-14(26)7-11)18-15(23)10-17(19(24)29-18)27-20(30)12-4-5-12;1-2/h6-7,9-10,12,16H,4-5,8H2,1-3H3,(H,27,30)(H,28,31);1-2H3
InChIKeyUTIZMZJURJKLLZ-UHFFFAOYSA-N
XLogP7.07
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.32
LogP ≤ 57.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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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-[(1S)-1-(5-bromo-2-methylsulfonylpyrimidin-4-yl)-2-(3,5-difluorophenyl)ethyl]carbamate
CID 90290216
tert-butyl N-[1-[3-bromo-6-(3,3-dimethylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamate
CID 123363925
[6-bromo-2-[2-(3,5-difluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3-pyridinyl]boronic acid
CID 90375598
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-[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-[1-(3,5-difluorophenyl)but-3-en-2-yl]carbamate
CID 20726934
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 N-[1-(3,5-difluorophenyl)propyl]carbamate
CID 123415013
tert-butyl N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(3-oxo-1,2-dihydroisoindol-5-yl)quinoxalin-2-yl]ethyl]carbamate
CID 154629000
tert-butyl N-[1-[(3,5-difluorophenyl)methyl]piperidin-4-yl]carbamate
CID 22182435
3-(3,5-difluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 10542305

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[3,6-dibromo-5-(cyclopropanecarbonylamino)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamate;ethane?
The IUPAC name of tert-butyl N-[1-[3,6-dibromo-5-(cyclopropanecarbonylamino)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamate;ethane (CID 162530480) is tert-butyl N-[1-[3,6-dibromo-5-(cyclopropanecarbonylamino)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamate;ethane.
What is the SMILES notation for tert-butyl N-[1-[3,6-dibromo-5-(cyclopropanecarbonylamino)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamate;ethane?
The canonical SMILES for tert-butyl N-[1-[3,6-dibromo-5-(cyclopropanecarbonylamino)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamate;ethane is CC.CC(C)(C)OC(=O)NC(Cc1cc(F)cc(F)c1)c1nc(Br)c(NC(=O)C2CC2)cc1Br.
What is the InChIKey of tert-butyl N-[1-[3,6-dibromo-5-(cyclopropanecarbonylamino)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamate;ethane?
The InChIKey is UTIZMZJURJKLLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23Br2F2N3O3.C2H6/c1-22(2,3)32-21(31)28-16(8-11-6-13(25)9-14(26)7-11)18-15(23)10-17(19(24)29-18)27-20(30)12-4-5-12;1-2/h6-7,9-10,12,16H,4-5,8H2,1-3H3,(H,27,30)(H,28,31);1-2H3.
What are the key properties of tert-butyl N-[1-[3,6-dibromo-5-(cyclopropanecarbonylamino)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamate;ethane?
tert-butyl N-[1-[3,6-dibromo-5-(cyclopropanecarbonylamino)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamate;ethane has a molecular weight of 605.32 g/mol, XLogP of 7.07, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[3,6-dibromo-5-(cyclopropanecarbonylamino)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamate;ethane is sourced from PubChem (CID 162530480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).