3-bromo-5-fluoropyridine;tert-butyl carbamate;tert-butyl N-(5-fluoro-3-pyridinyl)carbamate

C20H27BrF2N4O4 — CID 159182573

IUPAC3-bromo-5-fluoropyridine;tert-butyl carbamate;tert-butyl N-(5-fluoro-3-pyridinyl)carbamate
SMILESCC(C)(C)OC(=O)Nc1cncc(F)c1.CC(C)(C)OC(N)=O.Fc1cncc(Br)c1
InChIInChI=1S/C10H13FN2O2.C5H3BrFN.C5H11NO2/c1-10(2,3)15-9(14)13-8-4-7(11)5-12-6-8;6-4-1-5(7)3-8-2-4;1-5(2,3)8-4(6)7/h4-6H,1-3H3,(H,13,14);1-3H;1-3H3,(H2,6,7)
InChIKeyKNBXQSRRCIECKY-UHFFFAOYSA-N
MW505.36 g/mol
LogP5.43
Rot. Bonds1

About 3-bromo-5-fluoropyridine;tert-butyl carbamate;tert-butyl N-(5-fluoro-3-pyridinyl)carbamate

3-bromo-5-fluoropyridine;tert-butyl carbamate;tert-butyl N-(5-fluoro-3-pyridinyl)carbamate (PubChem CID 159182573) has the molecular formula C20H27BrF2N4O4 and a molecular weight of 505.36 g/mol. Its IUPAC name is 3-bromo-5-fluoropyridine;tert-butyl carbamate;tert-butyl N-(5-fluoro-3-pyridinyl)carbamate.

Molecular Properties

Compound Name3-bromo-5-fluoropyridine;tert-butyl carbamate;tert-butyl N-(5-fluoro-3-pyridinyl)carbamate
PubChem CID159182573
Molecular FormulaC20H27BrF2N4O4
Molecular Weight505.36 g/mol
Exact Mass504.12
IUPAC Name3-bromo-5-fluoropyridine;tert-butyl carbamate;tert-butyl N-(5-fluoro-3-pyridinyl)carbamate
SMILESCC(C)(C)OC(=O)Nc1cncc(F)c1.CC(C)(C)OC(N)=O.Fc1cncc(Br)c1
InChIInChI=1S/C10H13FN2O2.C5H3BrFN.C5H11NO2/c1-10(2,3)15-9(14)13-8-4-7(11)5-12-6-8;6-4-1-5(7)3-8-2-4;1-5(2,3)8-4(6)7/h4-6H,1-3H3,(H,13,14);1-3H;1-3H3,(H2,6,7)
InChIKeyKNBXQSRRCIECKY-UHFFFAOYSA-N
XLogP5.43
TPSA116.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.36
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-Amino-2-bromopyridine, 5-BOC protected
CID 7204889
tert-butyl N-[(3S)-1-(5-bromo-3-pyridinyl)pyrrolidin-3-yl]carbamate
CID 75384597
tert-Butyl (5-bromopyridin-3-yl)carbamate
CID 11403050
Tert-butyl 4-(5-bromopyridin-3-yl)piperazine-1-carboxylate
CID 11653049
(2-Bromo-Pyridin-3-Yl)-Carbamic Acid Tert-Butyl Ester
CID 14177127
ethyl N-[1-(5-bromo-3-pyridinyl)piperidin-3-yl]carbamate
CID 71871236
Ethyl (5-bromopyridin-3-yl)carbamate
CID 2823185
tert-Butyl (6-fluoropyridin-3-yl)carbamate
CID 11031143
tert-butyl N-[6-(bromodifluoromethyl)pyridin-3-yl]carbamate
CID 137935567
(2-Bromo-pyridin-3-yl)carbamic acid ethyl ester
CID 13803673
Ethyl 4-[(5-bromo-3-pyridinyl)amino]piperidine-1-carboxylate
CID 71871282
Tert-butyl (5-fluoropyridin-3-yl)carbamate
CID 45092141

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-fluoropyridine;tert-butyl carbamate;tert-butyl N-(5-fluoro-3-pyridinyl)carbamate?
The IUPAC name of 3-bromo-5-fluoropyridine;tert-butyl carbamate;tert-butyl N-(5-fluoro-3-pyridinyl)carbamate (CID 159182573) is 3-bromo-5-fluoropyridine;tert-butyl carbamate;tert-butyl N-(5-fluoro-3-pyridinyl)carbamate.
What is the SMILES notation for 3-bromo-5-fluoropyridine;tert-butyl carbamate;tert-butyl N-(5-fluoro-3-pyridinyl)carbamate?
The canonical SMILES for 3-bromo-5-fluoropyridine;tert-butyl carbamate;tert-butyl N-(5-fluoro-3-pyridinyl)carbamate is CC(C)(C)OC(=O)Nc1cncc(F)c1.CC(C)(C)OC(N)=O.Fc1cncc(Br)c1.
What is the InChIKey of 3-bromo-5-fluoropyridine;tert-butyl carbamate;tert-butyl N-(5-fluoro-3-pyridinyl)carbamate?
The InChIKey is KNBXQSRRCIECKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13FN2O2.C5H3BrFN.C5H11NO2/c1-10(2,3)15-9(14)13-8-4-7(11)5-12-6-8;6-4-1-5(7)3-8-2-4;1-5(2,3)8-4(6)7/h4-6H,1-3H3,(H,13,14);1-3H;1-3H3,(H2,6,7).
What are the key properties of 3-bromo-5-fluoropyridine;tert-butyl carbamate;tert-butyl N-(5-fluoro-3-pyridinyl)carbamate?
3-bromo-5-fluoropyridine;tert-butyl carbamate;tert-butyl N-(5-fluoro-3-pyridinyl)carbamate has a molecular weight of 505.36 g/mol, XLogP of 5.43, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-fluoropyridine;tert-butyl carbamate;tert-butyl N-(5-fluoro-3-pyridinyl)carbamate is sourced from PubChem (CID 159182573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).