tert-butyl N-[(1S)-1-(5-amino-3-bromo-2-pyridinyl)-2-(3,5-difluorophenyl)ethyl]carbamate

C18H20BrF2N3O2 — CID 90290195

IUPACtert-butyl N-[(1S)-1-(5-amino-3-bromo-2-pyridinyl)-2-(3,5-difluorophenyl)ethyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1cc(F)cc(F)c1)c1ncc(N)cc1Br
InChIInChI=1S/C18H20BrF2N3O2/c1-18(2,3)26-17(25)24-15(16-14(19)8-13(22)9-23-16)6-10-4-11(20)7-12(21)5-10/h4-5,7-9,15H,6,22H2,1-3H3,(H,24,25)/t15-/m0/s1
InChIKeyCQWDFHJANSVWOO-HNNXBMFYSA-N
MW428.28 g/mol
LogP4.51
Rot. Bonds4

About tert-butyl N-[(1S)-1-(5-amino-3-bromo-2-pyridinyl)-2-(3,5-difluorophenyl)ethyl]carbamate

tert-butyl N-[(1S)-1-(5-amino-3-bromo-2-pyridinyl)-2-(3,5-difluorophenyl)ethyl]carbamate (PubChem CID 90290195) has the molecular formula C18H20BrF2N3O2 and a molecular weight of 428.28 g/mol. Its IUPAC name is tert-butyl N-[(1S)-1-(5-amino-3-bromo-2-pyridinyl)-2-(3,5-difluorophenyl)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-1-(5-amino-3-bromo-2-pyridinyl)-2-(3,5-difluorophenyl)ethyl]carbamate
PubChem CID90290195
Molecular FormulaC18H20BrF2N3O2
Molecular Weight428.28 g/mol
Exact Mass427.07
IUPAC Nametert-butyl N-[(1S)-1-(5-amino-3-bromo-2-pyridinyl)-2-(3,5-difluorophenyl)ethyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1cc(F)cc(F)c1)c1ncc(N)cc1Br
InChIInChI=1S/C18H20BrF2N3O2/c1-18(2,3)26-17(25)24-15(16-14(19)8-13(22)9-23-16)6-10-4-11(20)7-12(21)5-10/h4-5,7-9,15H,6,22H2,1-3H3,(H,24,25)/t15-/m0/s1
InChIKeyCQWDFHJANSVWOO-HNNXBMFYSA-N
XLogP4.51
TPSA77.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.28
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-1-(5-amino-3-bromo-2-pyridinyl)-2-(3,5-difluorophenyl)ethyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-1-(5-amino-3-bromo-2-pyridinyl)-2-(3,5-difluorophenyl)ethyl]carbamate (CID 90290195) is tert-butyl N-[(1S)-1-(5-amino-3-bromo-2-pyridinyl)-2-(3,5-difluorophenyl)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-1-(5-amino-3-bromo-2-pyridinyl)-2-(3,5-difluorophenyl)ethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-1-(5-amino-3-bromo-2-pyridinyl)-2-(3,5-difluorophenyl)ethyl]carbamate is CC(C)(C)OC(=O)N[C@@H](Cc1cc(F)cc(F)c1)c1ncc(N)cc1Br.
What is the InChIKey of tert-butyl N-[(1S)-1-(5-amino-3-bromo-2-pyridinyl)-2-(3,5-difluorophenyl)ethyl]carbamate?
The InChIKey is CQWDFHJANSVWOO-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H20BrF2N3O2/c1-18(2,3)26-17(25)24-15(16-14(19)8-13(22)9-23-16)6-10-4-11(20)7-12(21)5-10/h4-5,7-9,15H,6,22H2,1-3H3,(H,24,25)/t15-/m0/s1.
What are the key properties of tert-butyl N-[(1S)-1-(5-amino-3-bromo-2-pyridinyl)-2-(3,5-difluorophenyl)ethyl]carbamate?
tert-butyl N-[(1S)-1-(5-amino-3-bromo-2-pyridinyl)-2-(3,5-difluorophenyl)ethyl]carbamate has a molecular weight of 428.28 g/mol, XLogP of 4.51, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-1-(5-amino-3-bromo-2-pyridinyl)-2-(3,5-difluorophenyl)ethyl]carbamate is sourced from PubChem (CID 90290195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).