tert-butyl N-(2-chloro-5-fluoro-4-pyridinyl)carbamate;tert-butyl N-(5-fluoro-2-methyl-4-pyridinyl)carbamate;2-chloro-5-fluoro-4-iodopyridine;2-chloro-5-fluoropyridine;5-fluoro-2-methylpyridin-4-amine;2,4,6-trimethyl-1,3,5,2,4,6-trioxatriborinane

C40H48B3Cl3F5IN8O7 — CID 158736365

IUPACtert-butyl N-(2-chloro-5-fluoro-4-pyridinyl)carbamate;tert-butyl N-(5-fluoro-2-methyl-4-pyridinyl)carbamate;2-chloro-5-fluoro-4-iodopyridine;2-chloro-5-fluoropyridine;5-fluoro-2-methylpyridin-4-amine;2,4,6-trimethyl-1,3,5,2,4,6-trioxatriborinane
SMILESCB1OB(C)OB(C)O1.CC(C)(C)OC(=O)Nc1cc(Cl)ncc1F.Cc1cc(N)c(F)cn1.Cc1cc(NC(=O)OC(C)(C)C)c(F)cn1.Fc1ccc(Cl)nc1.Fc1cnc(Cl)cc1I
InChIInChI=1S/C11H15FN2O2.C10H12ClFN2O2.C6H7FN2.C5H2ClFIN.C5H3ClFN.C3H9B3O3/c1-7-5-9(8(12)6-13-7)14-10(15)16-11(2,3)4;1-10(2,3)16-9(15)14-7-4-8(11)13-5-6(7)12;1-4-2-6(8)5(7)3-9-4;6-5-1-4(8)3(7)2-9-5;6-5-2-1-4(7)3-8-5;1-4-7-5(2)9-6(3)8-4/h5-6H,1-4H3,(H,13,14,15);4-5H,1-3H3,(H,13,14,15);2-3H,1H3,(H2,8,9);1-2H;1-3H;1-3H3
InChIKeyILSPQXAZHIRWRU-UHFFFAOYSA-N
MW1113.56 g/mol
LogP11.97
Rot. Bonds2

About tert-butyl N-(2-chloro-5-fluoro-4-pyridinyl)carbamate;tert-butyl N-(5-fluoro-2-methyl-4-pyridinyl)carbamate;2-chloro-5-fluoro-4-iodopyridine;2-chloro-5-fluoropyridine;5-fluoro-2-methylpyridin-4-amine;2,4,6-trimethyl-1,3,5,2,4,6-trioxatriborinane

tert-butyl N-(2-chloro-5-fluoro-4-pyridinyl)carbamate;tert-butyl N-(5-fluoro-2-methyl-4-pyridinyl)carbamate;2-chloro-5-fluoro-4-iodopyridine;2-chloro-5-fluoropyridine;5-fluoro-2-methylpyridin-4-amine;2,4,6-trimethyl-1,3,5,2,4,6-trioxatriborinane (PubChem CID 158736365) has the molecular formula C40H48B3Cl3F5IN8O7 and a molecular weight of 1113.56 g/mol. Its IUPAC name is tert-butyl N-(2-chloro-5-fluoro-4-pyridinyl)carbamate;tert-butyl N-(5-fluoro-2-methyl-4-pyridinyl)carbamate;2-chloro-5-fluoro-4-iodopyridine;2-chloro-5-fluoropyridine;5-fluoro-2-methylpyridin-4-amine;2,4,6-trimethyl-1,3,5,2,4,6-trioxatriborinane.

Molecular Properties

Compound Nametert-butyl N-(2-chloro-5-fluoro-4-pyridinyl)carbamate;tert-butyl N-(5-fluoro-2-methyl-4-pyridinyl)carbamate;2-chloro-5-fluoro-4-iodopyridine;2-chloro-5-fluoropyridine;5-fluoro-2-methylpyridin-4-amine;2,4,6-trimethyl-1,3,5,2,4,6-trioxatriborinane
PubChem CID158736365
Molecular FormulaC40H48B3Cl3F5IN8O7
Molecular Weight1113.56 g/mol
Exact Mass1112.20
IUPAC Nametert-butyl N-(2-chloro-5-fluoro-4-pyridinyl)carbamate;tert-butyl N-(5-fluoro-2-methyl-4-pyridinyl)carbamate;2-chloro-5-fluoro-4-iodopyridine;2-chloro-5-fluoropyridine;5-fluoro-2-methylpyridin-4-amine;2,4,6-trimethyl-1,3,5,2,4,6-trioxatriborinane
SMILESCB1OB(C)OB(C)O1.CC(C)(C)OC(=O)Nc1cc(Cl)ncc1F.Cc1cc(N)c(F)cn1.Cc1cc(NC(=O)OC(C)(C)C)c(F)cn1.Fc1ccc(Cl)nc1.Fc1cnc(Cl)cc1I
InChIInChI=1S/C11H15FN2O2.C10H12ClFN2O2.C6H7FN2.C5H2ClFIN.C5H3ClFN.C3H9B3O3/c1-7-5-9(8(12)6-13-7)14-10(15)16-11(2,3)4;1-10(2,3)16-9(15)14-7-4-8(11)13-5-6(7)12;1-4-2-6(8)5(7)3-9-4;6-5-1-4(8)3(7)2-9-5;6-5-2-1-4(7)3-8-5;1-4-7-5(2)9-6(3)8-4/h5-6H,1-4H3,(H,13,14,15);4-5H,1-3H3,(H,13,14,15);2-3H,1H3,(H2,8,9);1-2H;1-3H;1-3H3
InChIKeyILSPQXAZHIRWRU-UHFFFAOYSA-N
XLogP11.97
TPSA194.82 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds2
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001113.56
LogP ≤ 511.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze tert-butyl N-(2-chloro-5-fluoro-4-pyridinyl)carbamate;tert-butyl N-(5-fluoro-2-methyl-4-pyridinyl)carbamate;2-chloro-5-fluoro-4-iodopyridine;2-chloro-5-fluoropyridine;5-fluoro-2-methylpyridin-4-amine;2,4,6-trimethyl-1,3,5,2,4,6-trioxatriborinane with MolForge

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Related Compounds

tert-butyl N-(2,5-difluorophenyl)carbamate
CID 14690685
tert-butyl N-(5-chloro-2,4-difluorophenyl)carbamate
CID 131118705
tert-butyl N-(2,3-dichloro-4-fluorophenyl)carbamate
CID 68582591
tert-butyl N-(5-acetyl-2-methyl-4-pyridinyl)carbamate
CID 130756012
N-(4-amino-5-chloro-2-methylphenyl)-5-fluoropyridine-2-carboxamide
CID 104667498
tert-butyl N-(2-amino-5-chloro-4-methylphenyl)carbamate
CID 69489430
tert-butyl N-[2-fluoro-5-[(4-fluoro-2-iodobenzoyl)amino]phenyl]carbamate
CID 55967533
tert-butyl N-(2,3,5-trifluoro-4-methylphenyl)carbamate
CID 170026832
4-amino-N-(4-fluoro-2-iodophenyl)-6-methylpyridine-3-carboxamide
CID 81245036
tert-butyl N-(5-chloro-4-cyano-2-fluorophenyl)carbamate
CID 162439866
tert-butyl N-[5-(7-chloro-2-methyl-4-oxo-1,8-naphthyridin-1-yl)-2,4-difluorophenyl]carbamate
CID 89314738
tert-butyl N-(6-chloro-2-iodo-3-pyridinyl)carbamate
CID 90341107

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(2-chloro-5-fluoro-4-pyridinyl)carbamate;tert-butyl N-(5-fluoro-2-methyl-4-pyridinyl)carbamate;2-chloro-5-fluoro-4-iodopyridine;2-chloro-5-fluoropyridine;5-fluoro-2-methylpyridin-4-amine;2,4,6-trimethyl-1,3,5,2,4,6-trioxatriborinane?
The IUPAC name of tert-butyl N-(2-chloro-5-fluoro-4-pyridinyl)carbamate;tert-butyl N-(5-fluoro-2-methyl-4-pyridinyl)carbamate;2-chloro-5-fluoro-4-iodopyridine;2-chloro-5-fluoropyridine;5-fluoro-2-methylpyridin-4-amine;2,4,6-trimethyl-1,3,5,2,4,6-trioxatriborinane (CID 158736365) is tert-butyl N-(2-chloro-5-fluoro-4-pyridinyl)carbamate;tert-butyl N-(5-fluoro-2-methyl-4-pyridinyl)carbamate;2-chloro-5-fluoro-4-iodopyridine;2-chloro-5-fluoropyridine;5-fluoro-2-methylpyridin-4-amine;2,4,6-trimethyl-1,3,5,2,4,6-trioxatriborinane.
What is the SMILES notation for tert-butyl N-(2-chloro-5-fluoro-4-pyridinyl)carbamate;tert-butyl N-(5-fluoro-2-methyl-4-pyridinyl)carbamate;2-chloro-5-fluoro-4-iodopyridine;2-chloro-5-fluoropyridine;5-fluoro-2-methylpyridin-4-amine;2,4,6-trimethyl-1,3,5,2,4,6-trioxatriborinane?
The canonical SMILES for tert-butyl N-(2-chloro-5-fluoro-4-pyridinyl)carbamate;tert-butyl N-(5-fluoro-2-methyl-4-pyridinyl)carbamate;2-chloro-5-fluoro-4-iodopyridine;2-chloro-5-fluoropyridine;5-fluoro-2-methylpyridin-4-amine;2,4,6-trimethyl-1,3,5,2,4,6-trioxatriborinane is CB1OB(C)OB(C)O1.CC(C)(C)OC(=O)Nc1cc(Cl)ncc1F.Cc1cc(N)c(F)cn1.Cc1cc(NC(=O)OC(C)(C)C)c(F)cn1.Fc1ccc(Cl)nc1.Fc1cnc(Cl)cc1I.
What is the InChIKey of tert-butyl N-(2-chloro-5-fluoro-4-pyridinyl)carbamate;tert-butyl N-(5-fluoro-2-methyl-4-pyridinyl)carbamate;2-chloro-5-fluoro-4-iodopyridine;2-chloro-5-fluoropyridine;5-fluoro-2-methylpyridin-4-amine;2,4,6-trimethyl-1,3,5,2,4,6-trioxatriborinane?
The InChIKey is ILSPQXAZHIRWRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15FN2O2.C10H12ClFN2O2.C6H7FN2.C5H2ClFIN.C5H3ClFN.C3H9B3O3/c1-7-5-9(8(12)6-13-7)14-10(15)16-11(2,3)4;1-10(2,3)16-9(15)14-7-4-8(11)13-5-6(7)12;1-4-2-6(8)5(7)3-9-4;6-5-1-4(8)3(7)2-9-5;6-5-2-1-4(7)3-8-5;1-4-7-5(2)9-6(3)8-4/h5-6H,1-4H3,(H,13,14,15);4-5H,1-3H3,(H,13,14,15);2-3H,1H3,(H2,8,9);1-2H;1-3H;1-3H3.
What are the key properties of tert-butyl N-(2-chloro-5-fluoro-4-pyridinyl)carbamate;tert-butyl N-(5-fluoro-2-methyl-4-pyridinyl)carbamate;2-chloro-5-fluoro-4-iodopyridine;2-chloro-5-fluoropyridine;5-fluoro-2-methylpyridin-4-amine;2,4,6-trimethyl-1,3,5,2,4,6-trioxatriborinane?
tert-butyl N-(2-chloro-5-fluoro-4-pyridinyl)carbamate;tert-butyl N-(5-fluoro-2-methyl-4-pyridinyl)carbamate;2-chloro-5-fluoro-4-iodopyridine;2-chloro-5-fluoropyridine;5-fluoro-2-methylpyridin-4-amine;2,4,6-trimethyl-1,3,5,2,4,6-trioxatriborinane has a molecular weight of 1113.56 g/mol, XLogP of 11.97, 2 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(2-chloro-5-fluoro-4-pyridinyl)carbamate;tert-butyl N-(5-fluoro-2-methyl-4-pyridinyl)carbamate;2-chloro-5-fluoro-4-iodopyridine;2-chloro-5-fluoropyridine;5-fluoro-2-methylpyridin-4-amine;2,4,6-trimethyl-1,3,5,2,4,6-trioxatriborinane is sourced from PubChem (CID 158736365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).