4-bromo-2-chloro-5-fluoropyridine;tert-butyl N-[(1R)-1-[2-chloro-4-(2-chloro-5-fluoro-4-pyridinyl)phenyl]ethyl]carbamate;tert-butyl N-[(1R)-1-[2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]carbamate

C42H50BBrCl4F2N4O6 — CID 167549964

IUPAC4-bromo-2-chloro-5-fluoropyridine;tert-butyl N-[(1R)-1-[2-chloro-4-(2-chloro-5-fluoro-4-pyridinyl)phenyl]ethyl]carbamate;tert-butyl N-[(1R)-1-[2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]carbamate
SMILESC[C@@H](NC(=O)OC(C)(C)C)c1ccc(-c2cc(Cl)ncc2F)cc1Cl.C[C@@H](NC(=O)OC(C)(C)C)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1Cl.Fc1cnc(Cl)cc1Br
InChIInChI=1S/C19H29BClNO4.C18H19Cl2FN2O2.C5H2BrClFN/c1-12(22-16(23)24-17(2,3)4)14-10-9-13(11-15(14)21)20-25-18(5,6)19(7,8)26-20;1-10(23-17(24)25-18(2,3)4)12-6-5-11(7-14(12)19)13-8-16(20)22-9-15(13)21;6-3-1-5(7)9-2-4(3)8/h9-12H,1-8H3,(H,22,23);5-10H,1-4H3,(H,23,24);1-2H/t12-;10-;/m11./s1
InChIKeyCGVGHSMBKUDTLB-HQLSWJFNSA-N
MW977.41 g/mol
LogP12.64
Rot. Bonds6

About 4-bromo-2-chloro-5-fluoropyridine;tert-butyl N-[(1R)-1-[2-chloro-4-(2-chloro-5-fluoro-4-pyridinyl)phenyl]ethyl]carbamate;tert-butyl N-[(1R)-1-[2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]carbamate

4-bromo-2-chloro-5-fluoropyridine;tert-butyl N-[(1R)-1-[2-chloro-4-(2-chloro-5-fluoro-4-pyridinyl)phenyl]ethyl]carbamate;tert-butyl N-[(1R)-1-[2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]carbamate (PubChem CID 167549964) has the molecular formula C42H50BBrCl4F2N4O6 and a molecular weight of 977.41 g/mol. Its IUPAC name is 4-bromo-2-chloro-5-fluoropyridine;tert-butyl N-[(1R)-1-[2-chloro-4-(2-chloro-5-fluoro-4-pyridinyl)phenyl]ethyl]carbamate;tert-butyl N-[(1R)-1-[2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]carbamate.

Molecular Properties

Compound Name4-bromo-2-chloro-5-fluoropyridine;tert-butyl N-[(1R)-1-[2-chloro-4-(2-chloro-5-fluoro-4-pyridinyl)phenyl]ethyl]carbamate;tert-butyl N-[(1R)-1-[2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]carbamate
PubChem CID167549964
Molecular FormulaC42H50BBrCl4F2N4O6
Molecular Weight977.41 g/mol
Exact Mass974.17
IUPAC Name4-bromo-2-chloro-5-fluoropyridine;tert-butyl N-[(1R)-1-[2-chloro-4-(2-chloro-5-fluoro-4-pyridinyl)phenyl]ethyl]carbamate;tert-butyl N-[(1R)-1-[2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]carbamate
SMILESC[C@@H](NC(=O)OC(C)(C)C)c1ccc(-c2cc(Cl)ncc2F)cc1Cl.C[C@@H](NC(=O)OC(C)(C)C)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1Cl.Fc1cnc(Cl)cc1Br
InChIInChI=1S/C19H29BClNO4.C18H19Cl2FN2O2.C5H2BrClFN/c1-12(22-16(23)24-17(2,3)4)14-10-9-13(11-15(14)21)20-25-18(5,6)19(7,8)26-20;1-10(23-17(24)25-18(2,3)4)12-6-5-11(7-14(12)19)13-8-16(20)22-9-15(13)21;6-3-1-5(7)9-2-4(3)8/h9-12H,1-8H3,(H,22,23);5-10H,1-4H3,(H,23,24);1-2H/t12-;10-;/m11./s1
InChIKeyCGVGHSMBKUDTLB-HQLSWJFNSA-N
XLogP12.64
TPSA120.90 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500977.41
LogP ≤ 512.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-bromo-2-chloro-5-fluoropyridine;tert-butyl N-[(1R)-1-[2-chloro-4-(2-chloro-5-fluoro-4-pyridinyl)phenyl]ethyl]carbamate;tert-butyl N-[(1R)-1-[2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[(1R)-1-[2-chloro-4-(2-chloro-5-fluoro-4-pyridinyl)phenyl]ethyl]carbamate
CID 155299140
tert-butyl N-[(1S)-1-[5-(2-amino-5-chlorophenyl)-2-pyridinyl]-2-phenylethyl]carbamate;tert-butyl N-[(1S)-1-(5-bromo-2-pyridinyl)-2-phenylethyl]carbamate;4-chloro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
CID 158795074
tert-butyl N-[(1S)-1-(3-bromophenyl)ethyl]carbamate;2-chloro-5-iodopyridine;(1S)-1-[3-(6-chloro-3-pyridinyl)phenyl]ethanamine;[3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]boronic acid
CID 160808879
tert-butyl N-[[4-(2,5-dichloro-4-pyridinyl)-2-methylphenyl]methyl]carbamate;tert-butyl N-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate;2,5-dichloro-4-iodopyridine
CID 167640962
N-(4-bromo-2-pyridinyl)cyclopropanecarboxamide;tert-butyl N-[(1R)-1-[2-chloro-4-[2-(cyclopropanecarbonylamino)-4-pyridinyl]phenyl]ethyl]carbamate;tert-butyl N-[(1R)-1-[2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]carbamate
CID 167646522
N-(4-bromo-2-pyridinyl)cyclopropanecarboxamide;tert-butyl N-[[2-chloro-4-[2-(cyclopropanecarbonylamino)-4-pyridinyl]-3-fluorophenyl]methyl]carbamate;tert-butyl N-[[2-chloro-3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate
CID 167651318
4-bromo-2-chloro-5-fluoropyridine;tert-butyl N-[(1R)-1-[4-(2-chloro-4-pyridinyl)-2-methylphenyl]ethyl]carbamate;tert-butyl N-[(1R)-1-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]carbamate
CID 167699200

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-chloro-5-fluoropyridine;tert-butyl N-[(1R)-1-[2-chloro-4-(2-chloro-5-fluoro-4-pyridinyl)phenyl]ethyl]carbamate;tert-butyl N-[(1R)-1-[2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]carbamate?
The IUPAC name of 4-bromo-2-chloro-5-fluoropyridine;tert-butyl N-[(1R)-1-[2-chloro-4-(2-chloro-5-fluoro-4-pyridinyl)phenyl]ethyl]carbamate;tert-butyl N-[(1R)-1-[2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]carbamate (CID 167549964) is 4-bromo-2-chloro-5-fluoropyridine;tert-butyl N-[(1R)-1-[2-chloro-4-(2-chloro-5-fluoro-4-pyridinyl)phenyl]ethyl]carbamate;tert-butyl N-[(1R)-1-[2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]carbamate.
What is the SMILES notation for 4-bromo-2-chloro-5-fluoropyridine;tert-butyl N-[(1R)-1-[2-chloro-4-(2-chloro-5-fluoro-4-pyridinyl)phenyl]ethyl]carbamate;tert-butyl N-[(1R)-1-[2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]carbamate?
The canonical SMILES for 4-bromo-2-chloro-5-fluoropyridine;tert-butyl N-[(1R)-1-[2-chloro-4-(2-chloro-5-fluoro-4-pyridinyl)phenyl]ethyl]carbamate;tert-butyl N-[(1R)-1-[2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]carbamate is C[C@@H](NC(=O)OC(C)(C)C)c1ccc(-c2cc(Cl)ncc2F)cc1Cl.C[C@@H](NC(=O)OC(C)(C)C)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1Cl.Fc1cnc(Cl)cc1Br.
What is the InChIKey of 4-bromo-2-chloro-5-fluoropyridine;tert-butyl N-[(1R)-1-[2-chloro-4-(2-chloro-5-fluoro-4-pyridinyl)phenyl]ethyl]carbamate;tert-butyl N-[(1R)-1-[2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]carbamate?
The InChIKey is CGVGHSMBKUDTLB-HQLSWJFNSA-N. The full InChI is InChI=1S/C19H29BClNO4.C18H19Cl2FN2O2.C5H2BrClFN/c1-12(22-16(23)24-17(2,3)4)14-10-9-13(11-15(14)21)20-25-18(5,6)19(7,8)26-20;1-10(23-17(24)25-18(2,3)4)12-6-5-11(7-14(12)19)13-8-16(20)22-9-15(13)21;6-3-1-5(7)9-2-4(3)8/h9-12H,1-8H3,(H,22,23);5-10H,1-4H3,(H,23,24);1-2H/t12-;10-;/m11./s1.
What are the key properties of 4-bromo-2-chloro-5-fluoropyridine;tert-butyl N-[(1R)-1-[2-chloro-4-(2-chloro-5-fluoro-4-pyridinyl)phenyl]ethyl]carbamate;tert-butyl N-[(1R)-1-[2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]carbamate?
4-bromo-2-chloro-5-fluoropyridine;tert-butyl N-[(1R)-1-[2-chloro-4-(2-chloro-5-fluoro-4-pyridinyl)phenyl]ethyl]carbamate;tert-butyl N-[(1R)-1-[2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]carbamate has a molecular weight of 977.41 g/mol, XLogP of 12.64, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-chloro-5-fluoropyridine;tert-butyl N-[(1R)-1-[2-chloro-4-(2-chloro-5-fluoro-4-pyridinyl)phenyl]ethyl]carbamate;tert-butyl N-[(1R)-1-[2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]carbamate is sourced from PubChem (CID 167549964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).