tert-butyl N-(5-fluoro-6-methoxy-3-pyridinyl)carbamate;5-fluoro-6-methoxypyridin-3-amine;5-fluoro-6-methoxypyridine-3-carboxylic acid

C24H28F3N5O7 — CID 159607764

IUPACtert-butyl N-(5-fluoro-6-methoxy-3-pyridinyl)carbamate;5-fluoro-6-methoxypyridin-3-amine;5-fluoro-6-methoxypyridine-3-carboxylic acid
SMILESCOc1ncc(C(=O)O)cc1F.COc1ncc(N)cc1F.COc1ncc(NC(=O)OC(C)(C)C)cc1F
InChIInChI=1S/C11H15FN2O3.C7H6FNO3.C6H7FN2O/c1-11(2,3)17-10(15)14-7-5-8(12)9(16-4)13-6-7;1-12-6-5(8)2-4(3-9-6)7(10)11;1-10-6-5(7)2-4(8)3-9-6/h5-6H,1-4H3,(H,14,15);2-3H,1H3,(H,10,11);2-3H,8H2,1H3
InChIKeyMMHJPIZBFUZGHJ-UHFFFAOYSA-N
MW555.51 g/mol
LogP4.32
Rot. Bonds5

About tert-butyl N-(5-fluoro-6-methoxy-3-pyridinyl)carbamate;5-fluoro-6-methoxypyridin-3-amine;5-fluoro-6-methoxypyridine-3-carboxylic acid

tert-butyl N-(5-fluoro-6-methoxy-3-pyridinyl)carbamate;5-fluoro-6-methoxypyridin-3-amine;5-fluoro-6-methoxypyridine-3-carboxylic acid (PubChem CID 159607764) has the molecular formula C24H28F3N5O7 and a molecular weight of 555.51 g/mol. Its IUPAC name is tert-butyl N-(5-fluoro-6-methoxy-3-pyridinyl)carbamate;5-fluoro-6-methoxypyridin-3-amine;5-fluoro-6-methoxypyridine-3-carboxylic acid.

Molecular Properties

Compound Nametert-butyl N-(5-fluoro-6-methoxy-3-pyridinyl)carbamate;5-fluoro-6-methoxypyridin-3-amine;5-fluoro-6-methoxypyridine-3-carboxylic acid
PubChem CID159607764
Molecular FormulaC24H28F3N5O7
Molecular Weight555.51 g/mol
Exact Mass555.19
IUPAC Nametert-butyl N-(5-fluoro-6-methoxy-3-pyridinyl)carbamate;5-fluoro-6-methoxypyridin-3-amine;5-fluoro-6-methoxypyridine-3-carboxylic acid
SMILESCOc1ncc(C(=O)O)cc1F.COc1ncc(N)cc1F.COc1ncc(NC(=O)OC(C)(C)C)cc1F
InChIInChI=1S/C11H15FN2O3.C7H6FNO3.C6H7FN2O/c1-11(2,3)17-10(15)14-7-5-8(12)9(16-4)13-6-7;1-12-6-5(8)2-4(3-9-6)7(10)11;1-10-6-5(7)2-4(8)3-9-6/h5-6H,1-4H3,(H,14,15);2-3H,1H3,(H,10,11);2-3H,8H2,1H3
InChIKeyMMHJPIZBFUZGHJ-UHFFFAOYSA-N
XLogP4.32
TPSA168.01 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.51
LogP ≤ 54.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Related Compounds

tert-butyl N-(5-bromo-6-methoxy-3-pyridinyl)carbamate
CID 73010774
tert-butyl N-[5-fluoro-6-(trifluoromethyl)-3-pyridinyl]carbamate
CID 155894591
methyl 6-methoxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-3-carboxylate
CID 178148126
3-[(2-methylpropan-2-yl)oxycarbonylamino]quinoline-7-carboxylic acid
CID 155896659
tert-butyl N-(3-fluoro-4-methoxyphenyl)carbamate
CID 65143046
4-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]pyrimidine-5-carboxylic acid
CID 167738680
tert-butyl N-[3-[(5-aminopyrimidin-2-yl)amino]phenyl]carbamate
CID 90378489
tert-butyl N-[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]carbamate
CID 155729088
tert-butyl N-[3-[(5-amino-2-pyridinyl)oxy]phenyl]carbamate
CID 57387079
5-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-4-carboxylic acid
CID 137407913
2-methoxy-5-[(2-methylpropan-2-yl)oxycarbonyl]pyridine-3-carboxylic acid
CID 170171990
tert-butyl N-(6-chloro-5-methyl-3-pyridinyl)carbamate;tert-butyl N-(6-isocyano-5-methyl-3-pyridinyl)carbamate;6-isocyano-5-methylpyridin-3-amine
CID 159105861

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(5-fluoro-6-methoxy-3-pyridinyl)carbamate;5-fluoro-6-methoxypyridin-3-amine;5-fluoro-6-methoxypyridine-3-carboxylic acid?
The IUPAC name of tert-butyl N-(5-fluoro-6-methoxy-3-pyridinyl)carbamate;5-fluoro-6-methoxypyridin-3-amine;5-fluoro-6-methoxypyridine-3-carboxylic acid (CID 159607764) is tert-butyl N-(5-fluoro-6-methoxy-3-pyridinyl)carbamate;5-fluoro-6-methoxypyridin-3-amine;5-fluoro-6-methoxypyridine-3-carboxylic acid.
What is the SMILES notation for tert-butyl N-(5-fluoro-6-methoxy-3-pyridinyl)carbamate;5-fluoro-6-methoxypyridin-3-amine;5-fluoro-6-methoxypyridine-3-carboxylic acid?
The canonical SMILES for tert-butyl N-(5-fluoro-6-methoxy-3-pyridinyl)carbamate;5-fluoro-6-methoxypyridin-3-amine;5-fluoro-6-methoxypyridine-3-carboxylic acid is COc1ncc(C(=O)O)cc1F.COc1ncc(N)cc1F.COc1ncc(NC(=O)OC(C)(C)C)cc1F.
What is the InChIKey of tert-butyl N-(5-fluoro-6-methoxy-3-pyridinyl)carbamate;5-fluoro-6-methoxypyridin-3-amine;5-fluoro-6-methoxypyridine-3-carboxylic acid?
The InChIKey is MMHJPIZBFUZGHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15FN2O3.C7H6FNO3.C6H7FN2O/c1-11(2,3)17-10(15)14-7-5-8(12)9(16-4)13-6-7;1-12-6-5(8)2-4(3-9-6)7(10)11;1-10-6-5(7)2-4(8)3-9-6/h5-6H,1-4H3,(H,14,15);2-3H,1H3,(H,10,11);2-3H,8H2,1H3.
What are the key properties of tert-butyl N-(5-fluoro-6-methoxy-3-pyridinyl)carbamate;5-fluoro-6-methoxypyridin-3-amine;5-fluoro-6-methoxypyridine-3-carboxylic acid?
tert-butyl N-(5-fluoro-6-methoxy-3-pyridinyl)carbamate;5-fluoro-6-methoxypyridin-3-amine;5-fluoro-6-methoxypyridine-3-carboxylic acid has a molecular weight of 555.51 g/mol, XLogP of 4.32, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(5-fluoro-6-methoxy-3-pyridinyl)carbamate;5-fluoro-6-methoxypyridin-3-amine;5-fluoro-6-methoxypyridine-3-carboxylic acid is sourced from PubChem (CID 159607764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).