[4-[(2-amino-4-pyridinyl)methyl]piperazin-1-yl]-[4-(3-fluoro-4-pyridinyl)phenyl]methanone;4-bromobenzoyl chloride;[4-(4-bromobenzoyl)piperazin-1-yl]-methylborinic acid;methane;methyl(piperazin-1-yl)borinic acid

C47H59B2Br2ClFN9O5 — CID 158776911

IUPAC[4-[(2-amino-4-pyridinyl)methyl]piperazin-1-yl]-[4-(3-fluoro-4-pyridinyl)phenyl]methanone;4-bromobenzoyl chloride;[4-(4-bromobenzoyl)piperazin-1-yl]-methylborinic acid;methane;methyl(piperazin-1-yl)borinic acid
SMILESC.CB(O)N1CCN(C(=O)c2ccc(Br)cc2)CC1.CB(O)N1CCNCC1.Nc1cc(CN2CCN(C(=O)c3ccc(-c4ccncc4F)cc3)CC2)ccn1.O=C(Cl)c1ccc(Br)cc1
InChIInChI=1S/C22H22FN5O.C12H16BBrN2O2.C7H4BrClO.C5H13BN2O.CH4/c23-20-14-25-7-6-19(20)17-1-3-18(4-2-17)22(29)28-11-9-27(10-12-28)15-16-5-8-26-21(24)13-16;1-13(18)16-8-6-15(7-9-16)12(17)10-2-4-11(14)5-3-10;8-6-3-1-5(2-4-6)7(9)10;1-6(9)8-4-2-7-3-5-8;/h1-8,13-14H,9-12,15H2,(H2,24,26);2-5,18H,6-9H2,1H3;1-4H;7,9H,2-5H2,1H3;1H4
InChIKeyIQOSYLDVDFGTQB-UHFFFAOYSA-N
MW1065.93 g/mol
LogP6.61
Rot. Bonds8

About [4-[(2-amino-4-pyridinyl)methyl]piperazin-1-yl]-[4-(3-fluoro-4-pyridinyl)phenyl]methanone;4-bromobenzoyl chloride;[4-(4-bromobenzoyl)piperazin-1-yl]-methylborinic acid;methane;methyl(piperazin-1-yl)borinic acid

[4-[(2-amino-4-pyridinyl)methyl]piperazin-1-yl]-[4-(3-fluoro-4-pyridinyl)phenyl]methanone;4-bromobenzoyl chloride;[4-(4-bromobenzoyl)piperazin-1-yl]-methylborinic acid;methane;methyl(piperazin-1-yl)borinic acid (PubChem CID 158776911) has the molecular formula C47H59B2Br2ClFN9O5 and a molecular weight of 1065.93 g/mol. Its IUPAC name is [4-[(2-amino-4-pyridinyl)methyl]piperazin-1-yl]-[4-(3-fluoro-4-pyridinyl)phenyl]methanone;4-bromobenzoyl chloride;[4-(4-bromobenzoyl)piperazin-1-yl]-methylborinic acid;methane;methyl(piperazin-1-yl)borinic acid.

Molecular Properties

Compound Name[4-[(2-amino-4-pyridinyl)methyl]piperazin-1-yl]-[4-(3-fluoro-4-pyridinyl)phenyl]methanone;4-bromobenzoyl chloride;[4-(4-bromobenzoyl)piperazin-1-yl]-methylborinic acid;methane;methyl(piperazin-1-yl)borinic acid
PubChem CID158776911
Molecular FormulaC47H59B2Br2ClFN9O5
Molecular Weight1065.93 g/mol
Exact Mass1063.29
IUPAC Name[4-[(2-amino-4-pyridinyl)methyl]piperazin-1-yl]-[4-(3-fluoro-4-pyridinyl)phenyl]methanone;4-bromobenzoyl chloride;[4-(4-bromobenzoyl)piperazin-1-yl]-methylborinic acid;methane;methyl(piperazin-1-yl)borinic acid
SMILESC.CB(O)N1CCN(C(=O)c2ccc(Br)cc2)CC1.CB(O)N1CCNCC1.Nc1cc(CN2CCN(C(=O)c3ccc(-c4ccncc4F)cc3)CC2)ccn1.O=C(Cl)c1ccc(Br)cc1
InChIInChI=1S/C22H22FN5O.C12H16BBrN2O2.C7H4BrClO.C5H13BN2O.CH4/c23-20-14-25-7-6-19(20)17-1-3-18(4-2-17)22(29)28-11-9-27(10-12-28)15-16-5-8-26-21(24)13-16;1-13(18)16-8-6-15(7-9-16)12(17)10-2-4-11(14)5-3-10;8-6-3-1-5(2-4-6)7(9)10;1-6(9)8-4-2-7-3-5-8;/h1-8,13-14H,9-12,15H2,(H2,24,26);2-5,18H,6-9H2,1H3;1-4H;7,9H,2-5H2,1H3;1H4
InChIKeyIQOSYLDVDFGTQB-UHFFFAOYSA-N
XLogP6.61
TPSA171.70 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001065.93
LogP ≤ 56.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[(2-amino-4-pyridinyl)methyl]piperazin-1-yl]-[4-(3-fluoro-4-pyridinyl)phenyl]methanone;4-bromobenzoyl chloride;[4-(4-bromobenzoyl)piperazin-1-yl]-methylborinic acid;methane;methyl(piperazin-1-yl)borinic acid?
The IUPAC name of [4-[(2-amino-4-pyridinyl)methyl]piperazin-1-yl]-[4-(3-fluoro-4-pyridinyl)phenyl]methanone;4-bromobenzoyl chloride;[4-(4-bromobenzoyl)piperazin-1-yl]-methylborinic acid;methane;methyl(piperazin-1-yl)borinic acid (CID 158776911) is [4-[(2-amino-4-pyridinyl)methyl]piperazin-1-yl]-[4-(3-fluoro-4-pyridinyl)phenyl]methanone;4-bromobenzoyl chloride;[4-(4-bromobenzoyl)piperazin-1-yl]-methylborinic acid;methane;methyl(piperazin-1-yl)borinic acid.
What is the SMILES notation for [4-[(2-amino-4-pyridinyl)methyl]piperazin-1-yl]-[4-(3-fluoro-4-pyridinyl)phenyl]methanone;4-bromobenzoyl chloride;[4-(4-bromobenzoyl)piperazin-1-yl]-methylborinic acid;methane;methyl(piperazin-1-yl)borinic acid?
The canonical SMILES for [4-[(2-amino-4-pyridinyl)methyl]piperazin-1-yl]-[4-(3-fluoro-4-pyridinyl)phenyl]methanone;4-bromobenzoyl chloride;[4-(4-bromobenzoyl)piperazin-1-yl]-methylborinic acid;methane;methyl(piperazin-1-yl)borinic acid is C.CB(O)N1CCN(C(=O)c2ccc(Br)cc2)CC1.CB(O)N1CCNCC1.Nc1cc(CN2CCN(C(=O)c3ccc(-c4ccncc4F)cc3)CC2)ccn1.O=C(Cl)c1ccc(Br)cc1.
What is the InChIKey of [4-[(2-amino-4-pyridinyl)methyl]piperazin-1-yl]-[4-(3-fluoro-4-pyridinyl)phenyl]methanone;4-bromobenzoyl chloride;[4-(4-bromobenzoyl)piperazin-1-yl]-methylborinic acid;methane;methyl(piperazin-1-yl)borinic acid?
The InChIKey is IQOSYLDVDFGTQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN5O.C12H16BBrN2O2.C7H4BrClO.C5H13BN2O.CH4/c23-20-14-25-7-6-19(20)17-1-3-18(4-2-17)22(29)28-11-9-27(10-12-28)15-16-5-8-26-21(24)13-16;1-13(18)16-8-6-15(7-9-16)12(17)10-2-4-11(14)5-3-10;8-6-3-1-5(2-4-6)7(9)10;1-6(9)8-4-2-7-3-5-8;/h1-8,13-14H,9-12,15H2,(H2,24,26);2-5,18H,6-9H2,1H3;1-4H;7,9H,2-5H2,1H3;1H4.
What are the key properties of [4-[(2-amino-4-pyridinyl)methyl]piperazin-1-yl]-[4-(3-fluoro-4-pyridinyl)phenyl]methanone;4-bromobenzoyl chloride;[4-(4-bromobenzoyl)piperazin-1-yl]-methylborinic acid;methane;methyl(piperazin-1-yl)borinic acid?
[4-[(2-amino-4-pyridinyl)methyl]piperazin-1-yl]-[4-(3-fluoro-4-pyridinyl)phenyl]methanone;4-bromobenzoyl chloride;[4-(4-bromobenzoyl)piperazin-1-yl]-methylborinic acid;methane;methyl(piperazin-1-yl)borinic acid has a molecular weight of 1065.93 g/mol, XLogP of 6.61, 8 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2-amino-4-pyridinyl)methyl]piperazin-1-yl]-[4-(3-fluoro-4-pyridinyl)phenyl]methanone;4-bromobenzoyl chloride;[4-(4-bromobenzoyl)piperazin-1-yl]-methylborinic acid;methane;methyl(piperazin-1-yl)borinic acid is sourced from PubChem (CID 158776911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).