tert-butyl N-[5-fluoro-6-(triazol-1-yl)-3-pyridinyl]carbamate;5-fluoro-6-(triazol-1-yl)pyridin-3-amine;5-fluoro-6-(triazol-1-yl)pyridine-3-carboxylic acid;methyl 5-fluoro-6-(triazol-1-yl)pyridine-3-carboxylate

C36H32F4N18O6 — CID 158354157

IUPACtert-butyl N-[5-fluoro-6-(triazol-1-yl)-3-pyridinyl]carbamate;5-fluoro-6-(triazol-1-yl)pyridin-3-amine;5-fluoro-6-(triazol-1-yl)pyridine-3-carboxylic acid;methyl 5-fluoro-6-(triazol-1-yl)pyridine-3-carboxylate
SMILESCC(C)(C)OC(=O)Nc1cnc(-n2ccnn2)c(F)c1.COC(=O)c1cnc(-n2ccnn2)c(F)c1.Nc1cnc(-n2ccnn2)c(F)c1.O=C(O)c1cnc(-n2ccnn2)c(F)c1
InChIInChI=1S/C12H14FN5O2.C9H7FN4O2.C8H5FN4O2.C7H6FN5/c1-12(2,3)20-11(19)16-8-6-9(13)10(14-7-8)18-5-4-15-17-18;1-16-9(15)6-4-7(10)8(11-5-6)14-3-2-12-13-14;9-6-3-5(8(14)15)4-10-7(6)13-2-1-11-12-13;8-6-3-5(9)4-10-7(6)13-2-1-11-12-13/h4-7H,1-3H3,(H,16,19);2-5H,1H3;1-4H,(H,14,15);1-4H,9H2
InChIKeyGSRDYZLRCIIUMJ-UHFFFAOYSA-N
MW888.76 g/mol
LogP3.62
Rot. Bonds7

About tert-butyl N-[5-fluoro-6-(triazol-1-yl)-3-pyridinyl]carbamate;5-fluoro-6-(triazol-1-yl)pyridin-3-amine;5-fluoro-6-(triazol-1-yl)pyridine-3-carboxylic acid;methyl 5-fluoro-6-(triazol-1-yl)pyridine-3-carboxylate

tert-butyl N-[5-fluoro-6-(triazol-1-yl)-3-pyridinyl]carbamate;5-fluoro-6-(triazol-1-yl)pyridin-3-amine;5-fluoro-6-(triazol-1-yl)pyridine-3-carboxylic acid;methyl 5-fluoro-6-(triazol-1-yl)pyridine-3-carboxylate (PubChem CID 158354157) has the molecular formula C36H32F4N18O6 and a molecular weight of 888.76 g/mol. Its IUPAC name is tert-butyl N-[5-fluoro-6-(triazol-1-yl)-3-pyridinyl]carbamate;5-fluoro-6-(triazol-1-yl)pyridin-3-amine;5-fluoro-6-(triazol-1-yl)pyridine-3-carboxylic acid;methyl 5-fluoro-6-(triazol-1-yl)pyridine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl N-[5-fluoro-6-(triazol-1-yl)-3-pyridinyl]carbamate;5-fluoro-6-(triazol-1-yl)pyridin-3-amine;5-fluoro-6-(triazol-1-yl)pyridine-3-carboxylic acid;methyl 5-fluoro-6-(triazol-1-yl)pyridine-3-carboxylate
PubChem CID158354157
Molecular FormulaC36H32F4N18O6
Molecular Weight888.76 g/mol
Exact Mass888.27
IUPAC Nametert-butyl N-[5-fluoro-6-(triazol-1-yl)-3-pyridinyl]carbamate;5-fluoro-6-(triazol-1-yl)pyridin-3-amine;5-fluoro-6-(triazol-1-yl)pyridine-3-carboxylic acid;methyl 5-fluoro-6-(triazol-1-yl)pyridine-3-carboxylate
SMILESCC(C)(C)OC(=O)Nc1cnc(-n2ccnn2)c(F)c1.COC(=O)c1cnc(-n2ccnn2)c(F)c1.Nc1cnc(-n2ccnn2)c(F)c1.O=C(O)c1cnc(-n2ccnn2)c(F)c1
InChIInChI=1S/C12H14FN5O2.C9H7FN4O2.C8H5FN4O2.C7H6FN5/c1-12(2,3)20-11(19)16-8-6-9(13)10(14-7-8)18-5-4-15-17-18;1-16-9(15)6-4-7(10)8(11-5-6)14-3-2-12-13-14;9-6-3-5(8(14)15)4-10-7(6)13-2-1-11-12-13;8-6-3-5(9)4-10-7(6)13-2-1-11-12-13/h4-7H,1-3H3,(H,16,19);2-5H,1H3;1-4H,(H,14,15);1-4H,9H2
InChIKeyGSRDYZLRCIIUMJ-UHFFFAOYSA-N
XLogP3.62
TPSA302.35 Ų
H-Bond Donors3
H-Bond Acceptors22
Rotatable Bonds7
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500888.76
LogP ≤ 53.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1022

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Related Compounds

CID 162058806
CID 162058806
Methyl 2-chloro-5-fluoro-6-(triazol-1-yl)pyridine-3-carboxylate;methyl 2-chloro-5-fluoro-6-(triazol-2-yl)pyridine-3-carboxylate;methyl 2,6-dichloro-5-fluoropyridine-3-carboxylate;methyl 5-fluoro-6-(triazol-1-yl)pyridine-3-carboxylate;methyl 5-fluoro-6-(triazol-2-yl)pyridine-3-carboxylate
CID 157921575
2-chloro-5-fluoropyridine-3-carboxylic acid;5-fluoro-2-(triazol-1-yl)pyridine-3-carboxylic acid;5-fluoro-2-(triazol-2-yl)pyridine-3-carboxylic acid;imino(trimethylsilylmethylidene)azanium;iodomethane;methyl 5-fluoro-2-(triazol-2-yl)pyridine-3-carboxylate;2H-triazole
CID 158366891
6-aminopyridine-3-carboxylic acid;tert-butyl (1R,4R)-5-(6-aminopyridine-3-carbonyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (1R,4R)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 158544501
6-Aminopyridine-3-carboxylic acid;tert-butyl 5-(6-aminopyridine-3-carbonyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl 2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 158544502
6-aminopyridine-3-carboxylic acid;tert-butyl (4R)-5-(6-aminopyridine-3-carbonyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (4R)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 158544503
tert-butyl N-(5-fluoro-6-pyrazol-1-yl-3-pyridinyl)carbamate;5-fluoro-6-pyrazol-1-ylpyridin-3-amine;5-fluoro-6-pyrazol-1-ylpyridine-3-carboxylic acid;methyl 2-chloro-5-fluoro-6-pyrazol-1-ylpyridine-3-carboxylate;methyl 2,6-dichloro-5-fluoropyridine-3-carboxylate;methyl 5-fluoro-6-pyrazol-1-ylpyridine-3-carboxylate
CID 160911760
2-chloro-5-fluoropyridine-3-carboxylic acid;diazomethyl(trimethyl)silane;5-fluoro-2-(triazol-1-yl)pyridine-3-carboxylic acid;5-fluoro-2-(triazol-2-yl)pyridine-3-carboxylic acid;methyl 5-fluoro-2-(triazol-2-yl)pyridine-3-carboxylate;2H-triazole;dihydrochloride
CID 161011928
tert-butyl N-[5-fluoro-6-(triazol-2-yl)-3-pyridinyl]carbamate;5-fluoro-6-(triazol-2-yl)pyridin-3-amine;5-fluoro-6-(triazol-2-yl)pyridine-3-carboxylic acid;methyl 5-fluoro-6-(triazol-2-yl)pyridine-3-carboxylate
CID 161044478
2-chloro-5-fluoropyridine-3-carboxylic acid;5-fluoro-2-(triazol-1-yl)pyridine-3-carboxylic acid;5-fluoro-2-(triazol-2-yl)pyridine-3-carboxylic acid;imino(2-methylpropylidene)azanium;methane;methyl 5-fluoro-2-(triazol-2-yl)pyridine-3-carboxylate;2H-triazole;dihydrochloride
CID 161776119

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-fluoro-6-(triazol-1-yl)-3-pyridinyl]carbamate;5-fluoro-6-(triazol-1-yl)pyridin-3-amine;5-fluoro-6-(triazol-1-yl)pyridine-3-carboxylic acid;methyl 5-fluoro-6-(triazol-1-yl)pyridine-3-carboxylate?
The IUPAC name of tert-butyl N-[5-fluoro-6-(triazol-1-yl)-3-pyridinyl]carbamate;5-fluoro-6-(triazol-1-yl)pyridin-3-amine;5-fluoro-6-(triazol-1-yl)pyridine-3-carboxylic acid;methyl 5-fluoro-6-(triazol-1-yl)pyridine-3-carboxylate (CID 158354157) is tert-butyl N-[5-fluoro-6-(triazol-1-yl)-3-pyridinyl]carbamate;5-fluoro-6-(triazol-1-yl)pyridin-3-amine;5-fluoro-6-(triazol-1-yl)pyridine-3-carboxylic acid;methyl 5-fluoro-6-(triazol-1-yl)pyridine-3-carboxylate.
What is the SMILES notation for tert-butyl N-[5-fluoro-6-(triazol-1-yl)-3-pyridinyl]carbamate;5-fluoro-6-(triazol-1-yl)pyridin-3-amine;5-fluoro-6-(triazol-1-yl)pyridine-3-carboxylic acid;methyl 5-fluoro-6-(triazol-1-yl)pyridine-3-carboxylate?
The canonical SMILES for tert-butyl N-[5-fluoro-6-(triazol-1-yl)-3-pyridinyl]carbamate;5-fluoro-6-(triazol-1-yl)pyridin-3-amine;5-fluoro-6-(triazol-1-yl)pyridine-3-carboxylic acid;methyl 5-fluoro-6-(triazol-1-yl)pyridine-3-carboxylate is CC(C)(C)OC(=O)Nc1cnc(-n2ccnn2)c(F)c1.COC(=O)c1cnc(-n2ccnn2)c(F)c1.Nc1cnc(-n2ccnn2)c(F)c1.O=C(O)c1cnc(-n2ccnn2)c(F)c1.
What is the InChIKey of tert-butyl N-[5-fluoro-6-(triazol-1-yl)-3-pyridinyl]carbamate;5-fluoro-6-(triazol-1-yl)pyridin-3-amine;5-fluoro-6-(triazol-1-yl)pyridine-3-carboxylic acid;methyl 5-fluoro-6-(triazol-1-yl)pyridine-3-carboxylate?
The InChIKey is GSRDYZLRCIIUMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FN5O2.C9H7FN4O2.C8H5FN4O2.C7H6FN5/c1-12(2,3)20-11(19)16-8-6-9(13)10(14-7-8)18-5-4-15-17-18;1-16-9(15)6-4-7(10)8(11-5-6)14-3-2-12-13-14;9-6-3-5(8(14)15)4-10-7(6)13-2-1-11-12-13;8-6-3-5(9)4-10-7(6)13-2-1-11-12-13/h4-7H,1-3H3,(H,16,19);2-5H,1H3;1-4H,(H,14,15);1-4H,9H2.
What are the key properties of tert-butyl N-[5-fluoro-6-(triazol-1-yl)-3-pyridinyl]carbamate;5-fluoro-6-(triazol-1-yl)pyridin-3-amine;5-fluoro-6-(triazol-1-yl)pyridine-3-carboxylic acid;methyl 5-fluoro-6-(triazol-1-yl)pyridine-3-carboxylate?
tert-butyl N-[5-fluoro-6-(triazol-1-yl)-3-pyridinyl]carbamate;5-fluoro-6-(triazol-1-yl)pyridin-3-amine;5-fluoro-6-(triazol-1-yl)pyridine-3-carboxylic acid;methyl 5-fluoro-6-(triazol-1-yl)pyridine-3-carboxylate has a molecular weight of 888.76 g/mol, XLogP of 3.62, 7 rotatable bonds, 3 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-fluoro-6-(triazol-1-yl)-3-pyridinyl]carbamate;5-fluoro-6-(triazol-1-yl)pyridin-3-amine;5-fluoro-6-(triazol-1-yl)pyridine-3-carboxylic acid;methyl 5-fluoro-6-(triazol-1-yl)pyridine-3-carboxylate is sourced from PubChem (CID 158354157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).