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

C44H57BBrCl2FN4O6 — CID 167699200

IUPAC4-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
SMILESCc1cc(-c2ccnc(Cl)c2)ccc1[C@@H](C)NC(=O)OC(C)(C)C.Cc1cc(B2OC(C)(C)C(C)(C)O2)ccc1[C@@H](C)NC(=O)OC(C)(C)C.Fc1cnc(Cl)cc1Br
InChIInChI=1S/C20H32BNO4.C19H23ClN2O2.C5H2BrClFN/c1-13-12-15(21-25-19(6,7)20(8,9)26-21)10-11-16(13)14(2)22-17(23)24-18(3,4)5;1-12-10-14(15-8-9-21-17(20)11-15)6-7-16(12)13(2)22-18(23)24-19(3,4)5;6-3-1-5(7)9-2-4(3)8/h10-12,14H,1-9H3,(H,22,23);6-11,13H,1-5H3,(H,22,23);1-2H/t14-;13-;/m11./s1
InChIKeyYCWSKTMUSALSNF-NRYZZLHASA-N
MW918.58 g/mol
LogP11.81
Rot. Bonds6

About 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

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 (PubChem CID 167699200) has the molecular formula C44H57BBrCl2FN4O6 and a molecular weight of 918.58 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-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
PubChem CID167699200
Molecular FormulaC44H57BBrCl2FN4O6
Molecular Weight918.58 g/mol
Exact Mass916.29
IUPAC Name4-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
SMILESCc1cc(-c2ccnc(Cl)c2)ccc1[C@@H](C)NC(=O)OC(C)(C)C.Cc1cc(B2OC(C)(C)C(C)(C)O2)ccc1[C@@H](C)NC(=O)OC(C)(C)C.Fc1cnc(Cl)cc1Br
InChIInChI=1S/C20H32BNO4.C19H23ClN2O2.C5H2BrClFN/c1-13-12-15(21-25-19(6,7)20(8,9)26-21)10-11-16(13)14(2)22-17(23)24-18(3,4)5;1-12-10-14(15-8-9-21-17(20)11-15)6-7-16(12)13(2)22-18(23)24-19(3,4)5;6-3-1-5(7)9-2-4(3)8/h10-12,14H,1-9H3,(H,22,23);6-11,13H,1-5H3,(H,22,23);1-2H/t14-;13-;/m11./s1
InChIKeyYCWSKTMUSALSNF-NRYZZLHASA-N
XLogP11.81
TPSA120.90 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500918.58
LogP ≤ 511.81
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-[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 with MolForge

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Related Compounds

tert-butyl N-[(1R)-1-[4-(2-chloro-5-fluoro-4-pyridinyl)-2-methylphenyl]ethyl]carbamate
CID 155299135
potassium;tert-butyl N-[(1S)-1-(3-chloroisoquinolin-6-yl)-2,2,2-trifluoroethyl]carbamate;tert-butyl N-[(1S)-1-(3-ethenylisoquinolin-6-yl)-2,2,2-trifluoroethyl]carbamate;ethenyl(trifluoro)boranuide
CID 157824148
4-bromopyridin-2-amine;tert-butyl N-[[4-(2-amino-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
CID 157316894
tert-butyl N-[(1S)-1-(3-bromophenyl)ethyl]carbamate;pyridin-3-ylboronic acid;(1S)-1-(3-pyridin-4-ylphenyl)ethanamine
CID 158340824
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
3-bromo-4-methylpyridine;methane;[3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]boronic acid;(1S)-1-[3-(4-methyl-3-pyridinyl)phenyl]ethanamine
CID 160786304
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-[(1S)-1-(3-bromophenyl)ethyl]carbamate;(6-fluoro-3-pyridinyl)boronic acid;(1S)-1-[3-(6-fluoro-3-pyridinyl)phenyl]ethanamine
CID 161035372
tert-butyl N-[(1S)-1-(3-bromophenyl)ethyl]carbamate;pyridin-3-ylboronic acid;(1S)-1-(3-pyridin-3-ylphenyl)ethanamine
CID 161312375
2-bromopyridine;tert-butyl N-[(2-pyridin-2-ylphenyl)methyl]carbamate;tert-butyl N-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate
CID 161729825
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 162229338
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(-c2ccnc(Cl)c2)ccc1[C@@H](C)NC(=O)OC(C)(C)C.Cc1cc(B2OC(C)(C)C(C)(C)O2)ccc1[C@@H](C)NC(=O)OC(C)(C)C.Fc1cnc(Cl)cc1Br.
What is the InChIKey of 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?
The InChIKey is YCWSKTMUSALSNF-NRYZZLHASA-N. The full InChI is InChI=1S/C20H32BNO4.C19H23ClN2O2.C5H2BrClFN/c1-13-12-15(21-25-19(6,7)20(8,9)26-21)10-11-16(13)14(2)22-17(23)24-18(3,4)5;1-12-10-14(15-8-9-21-17(20)11-15)6-7-16(12)13(2)22-18(23)24-19(3,4)5;6-3-1-5(7)9-2-4(3)8/h10-12,14H,1-9H3,(H,22,23);6-11,13H,1-5H3,(H,22,23);1-2H/t14-;13-;/m11./s1.
What are the key properties of 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?
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 has a molecular weight of 918.58 g/mol, XLogP of 11.81, 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-[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 is sourced from PubChem (CID 167699200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).