tert-butyl N-[(3R)-1-(7-bromo-2-chloropyrido[2,3-b]pyrazin-3-yl)pyrrolidin-3-yl]-N-methylcarbamate

C17H21BrClN5O2 — CID 131741485

IUPACtert-butyl N-[(3R)-1-(7-bromo-2-chloropyrido[2,3-b]pyrazin-3-yl)pyrrolidin-3-yl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)[C@@H]1CCN(c2nc3ncc(Br)cc3nc2Cl)C1
InChIInChI=1S/C17H21BrClN5O2/c1-17(2,3)26-16(25)23(4)11-5-6-24(9-11)15-13(19)21-12-7-10(18)8-20-14(12)22-15/h7-8,11H,5-6,9H2,1-4H3/t11-/m1/s1
InChIKeyNZHXEXSDUUVENJ-LLVKDONJSA-N
MW442.75 g/mol
LogP3.89
Rot. Bonds2

About tert-butyl N-[(3R)-1-(7-bromo-2-chloropyrido[2,3-b]pyrazin-3-yl)pyrrolidin-3-yl]-N-methylcarbamate

tert-butyl N-[(3R)-1-(7-bromo-2-chloropyrido[2,3-b]pyrazin-3-yl)pyrrolidin-3-yl]-N-methylcarbamate (PubChem CID 131741485) has the molecular formula C17H21BrClN5O2 and a molecular weight of 442.75 g/mol. Its IUPAC name is tert-butyl N-[(3R)-1-(7-bromo-2-chloropyrido[2,3-b]pyrazin-3-yl)pyrrolidin-3-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R)-1-(7-bromo-2-chloropyrido[2,3-b]pyrazin-3-yl)pyrrolidin-3-yl]-N-methylcarbamate
PubChem CID131741485
Molecular FormulaC17H21BrClN5O2
Molecular Weight442.75 g/mol
Exact Mass441.06
IUPAC Nametert-butyl N-[(3R)-1-(7-bromo-2-chloropyrido[2,3-b]pyrazin-3-yl)pyrrolidin-3-yl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)[C@@H]1CCN(c2nc3ncc(Br)cc3nc2Cl)C1
InChIInChI=1S/C17H21BrClN5O2/c1-17(2,3)26-16(25)23(4)11-5-6-24(9-11)15-13(19)21-12-7-10(18)8-20-14(12)22-15/h7-8,11H,5-6,9H2,1-4H3/t11-/m1/s1
InChIKeyNZHXEXSDUUVENJ-LLVKDONJSA-N
XLogP3.89
TPSA71.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.75
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl N-[(3R)-1-(7-bromo-2-hydrazinylpyrido[2,3-b]pyrazin-3-yl)pyrrolidin-3-yl]-N-methylcarbamate
CID 131741486
tert-butyl N-[1-(2,7-dichloropyrido[2,3-b]pyrazin-3-yl)azetidin-3-yl]-N-methylcarbamate
CID 131741448
tert-butyl N-[1-[2-chloro-7-(trifluoromethyl)pyrido[2,3-b]pyrazin-3-yl]azetidin-3-yl]-N-methylcarbamate
CID 131741468
tert-butyl N-[1-(7-bromo-2-chloropyrido[2,3-b]pyrazin-3-yl)-3-methylazetidin-3-yl]-N-methylcarbamate
CID 131741482
[1-(7-bromo-2-chloropyrido[2,3-b]pyrazin-3-yl)azetidin-3-yl]-methylcarbamic acid
CID 89477531
tert-butyl N-[(3R)-1-(12-bromo-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl)pyrrolidin-3-yl]-N-methylcarbamate
CID 131741487
tert-butyl N-[1-(5-bromopyrimidin-2-yl)piperidin-3-yl]-N-methylcarbamate
CID 140914655
tert-butyl N-[1-(5-bromo-2-chloropyrimidin-4-yl)piperidin-4-yl]-N-methylcarbamate
CID 123842349
tert-butyl N-[(3R)-1-[6-(5-bromo-3-hydroxy-2-pyridinyl)pyridazin-3-yl]pyrrolidin-3-yl]-N-methylcarbamate
CID 155287402
tert-butyl N-[(3R)-1-(5-chloropyrimidin-2-yl)piperidin-3-yl]-N-methylcarbamate
CID 97166895
tert-butyl N-[(3R)-1-(4-bromo-2,5-difluorophenyl)pyrrolidin-3-yl]-N-methylcarbamate
CID 164518049
tert-butyl N-[1-[5-bromo-3-(methanesulfonamido)-2-pyridinyl]azetidin-3-yl]-N-methylcarbamate
CID 146211819

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R)-1-(7-bromo-2-chloropyrido[2,3-b]pyrazin-3-yl)pyrrolidin-3-yl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[(3R)-1-(7-bromo-2-chloropyrido[2,3-b]pyrazin-3-yl)pyrrolidin-3-yl]-N-methylcarbamate (CID 131741485) is tert-butyl N-[(3R)-1-(7-bromo-2-chloropyrido[2,3-b]pyrazin-3-yl)pyrrolidin-3-yl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[(3R)-1-(7-bromo-2-chloropyrido[2,3-b]pyrazin-3-yl)pyrrolidin-3-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[(3R)-1-(7-bromo-2-chloropyrido[2,3-b]pyrazin-3-yl)pyrrolidin-3-yl]-N-methylcarbamate is CN(C(=O)OC(C)(C)C)[C@@H]1CCN(c2nc3ncc(Br)cc3nc2Cl)C1.
What is the InChIKey of tert-butyl N-[(3R)-1-(7-bromo-2-chloropyrido[2,3-b]pyrazin-3-yl)pyrrolidin-3-yl]-N-methylcarbamate?
The InChIKey is NZHXEXSDUUVENJ-LLVKDONJSA-N. The full InChI is InChI=1S/C17H21BrClN5O2/c1-17(2,3)26-16(25)23(4)11-5-6-24(9-11)15-13(19)21-12-7-10(18)8-20-14(12)22-15/h7-8,11H,5-6,9H2,1-4H3/t11-/m1/s1.
What are the key properties of tert-butyl N-[(3R)-1-(7-bromo-2-chloropyrido[2,3-b]pyrazin-3-yl)pyrrolidin-3-yl]-N-methylcarbamate?
tert-butyl N-[(3R)-1-(7-bromo-2-chloropyrido[2,3-b]pyrazin-3-yl)pyrrolidin-3-yl]-N-methylcarbamate has a molecular weight of 442.75 g/mol, XLogP of 3.89, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R)-1-(7-bromo-2-chloropyrido[2,3-b]pyrazin-3-yl)pyrrolidin-3-yl]-N-methylcarbamate is sourced from PubChem (CID 131741485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).