1-(3-bromo-4-pyridinyl)piperidine-4-carboxamide;cyclopropylboronic acid;1-(3-cyclopropyl-4-pyridinyl)piperidine-4-carboxamide

C28H40BBrN6O4 — CID 158842674

IUPAC1-(3-bromo-4-pyridinyl)piperidine-4-carboxamide;cyclopropylboronic acid;1-(3-cyclopropyl-4-pyridinyl)piperidine-4-carboxamide
SMILESNC(=O)C1CCN(c2ccncc2Br)CC1.NC(=O)C1CCN(c2ccncc2C2CC2)CC1.OB(O)C1CC1
InChIInChI=1S/C14H19N3O.C11H14BrN3O.C3H7BO2/c15-14(18)11-4-7-17(8-5-11)13-3-6-16-9-12(13)10-1-2-10;12-9-7-14-4-1-10(9)15-5-2-8(3-6-15)11(13)16;5-4(6)3-1-2-3/h3,6,9-11H,1-2,4-5,7-8H2,(H2,15,18);1,4,7-8H,2-3,5-6H2,(H2,13,16);3,5-6H,1-2H2
InChIKeyIYLDCVPKCWLCLG-UHFFFAOYSA-N
MW615.38 g/mol
LogP2.83
Rot. Bonds6

About 1-(3-bromo-4-pyridinyl)piperidine-4-carboxamide;cyclopropylboronic acid;1-(3-cyclopropyl-4-pyridinyl)piperidine-4-carboxamide

1-(3-bromo-4-pyridinyl)piperidine-4-carboxamide;cyclopropylboronic acid;1-(3-cyclopropyl-4-pyridinyl)piperidine-4-carboxamide (PubChem CID 158842674) has the molecular formula C28H40BBrN6O4 and a molecular weight of 615.38 g/mol. Its IUPAC name is 1-(3-bromo-4-pyridinyl)piperidine-4-carboxamide;cyclopropylboronic acid;1-(3-cyclopropyl-4-pyridinyl)piperidine-4-carboxamide.

Molecular Properties

Compound Name1-(3-bromo-4-pyridinyl)piperidine-4-carboxamide;cyclopropylboronic acid;1-(3-cyclopropyl-4-pyridinyl)piperidine-4-carboxamide
PubChem CID158842674
Molecular FormulaC28H40BBrN6O4
Molecular Weight615.38 g/mol
Exact Mass614.24
IUPAC Name1-(3-bromo-4-pyridinyl)piperidine-4-carboxamide;cyclopropylboronic acid;1-(3-cyclopropyl-4-pyridinyl)piperidine-4-carboxamide
SMILESNC(=O)C1CCN(c2ccncc2Br)CC1.NC(=O)C1CCN(c2ccncc2C2CC2)CC1.OB(O)C1CC1
InChIInChI=1S/C14H19N3O.C11H14BrN3O.C3H7BO2/c15-14(18)11-4-7-17(8-5-11)13-3-6-16-9-12(13)10-1-2-10;12-9-7-14-4-1-10(9)15-5-2-8(3-6-15)11(13)16;5-4(6)3-1-2-3/h3,6,9-11H,1-2,4-5,7-8H2,(H2,15,18);1,4,7-8H,2-3,5-6H2,(H2,13,16);3,5-6H,1-2H2
InChIKeyIYLDCVPKCWLCLG-UHFFFAOYSA-N
XLogP2.83
TPSA158.90 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500615.38
LogP ≤ 52.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-(3-bromo-4-pyridinyl)piperidine-4-carboxamide;cyclopropylboronic acid;1-(3-cyclopropyl-4-pyridinyl)piperidine-4-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

4-(4-Bromophenylmethyl)-1-(1-(4-pyridyl)piperidin-4-ylcarbonyl)piperazine
CID 10718088
1-[3-Bromo-5-[4-(trifluoromethyl)phenyl]-4-pyridinyl]piperidine-4-carboxamide;1-(3,5-dibromo-4-pyridinyl)piperidine-4-carboxamide;(4-methylphenyl)boronic acid
CID 158507166
1-(3-Bromo-4-pyridinyl)piperidine-4-carboxamide;(4-methylphenyl)boronic acid;1-[3-[4-(trifluoromethyl)phenyl]-4-pyridinyl]piperidine-4-carboxamide
CID 160840321
1-(3-Bromo-5-phenyl-4-pyridinyl)piperidine-4-carboxamide
CID 45275357
1-[3,5-Bis(2-methylphenyl)-4-pyridinyl]piperidine-4-carboxamide;1-[3-bromo-5-(2-methylphenyl)-4-pyridinyl]piperidine-4-carboxamide;1-(3,5-dibromo-4-pyridinyl)piperidine-4-carboxamide;(2-methylphenyl)boronic acid
CID 157848670
1-(3-Bromo-5-phenyl-4-pyridinyl)piperidine-4-carboxamide;1-(3,5-dibromo-4-pyridinyl)piperidine-4-carboxamide;1-(3,5-diphenyl-4-pyridinyl)piperidine-4-carboxamide
CID 158174743
1-(3-Bromo-4-pyridinyl)piperidine-4-carboxamide;phenylboronic acid;1-(3-phenyl-4-pyridinyl)piperidine-4-carboxamide
CID 160244959
1-(3-Bromo-4-pyridinyl)piperidine-4-carboxamide;(4-fluoro-3-methylphenyl)boronic acid;1-[3-(4-fluoro-3-methylphenyl)-4-pyridinyl]piperidine-4-carboxamide
CID 160970040

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-pyridinyl)piperidine-4-carboxamide;cyclopropylboronic acid;1-(3-cyclopropyl-4-pyridinyl)piperidine-4-carboxamide?
The IUPAC name of 1-(3-bromo-4-pyridinyl)piperidine-4-carboxamide;cyclopropylboronic acid;1-(3-cyclopropyl-4-pyridinyl)piperidine-4-carboxamide (CID 158842674) is 1-(3-bromo-4-pyridinyl)piperidine-4-carboxamide;cyclopropylboronic acid;1-(3-cyclopropyl-4-pyridinyl)piperidine-4-carboxamide.
What is the SMILES notation for 1-(3-bromo-4-pyridinyl)piperidine-4-carboxamide;cyclopropylboronic acid;1-(3-cyclopropyl-4-pyridinyl)piperidine-4-carboxamide?
The canonical SMILES for 1-(3-bromo-4-pyridinyl)piperidine-4-carboxamide;cyclopropylboronic acid;1-(3-cyclopropyl-4-pyridinyl)piperidine-4-carboxamide is NC(=O)C1CCN(c2ccncc2Br)CC1.NC(=O)C1CCN(c2ccncc2C2CC2)CC1.OB(O)C1CC1.
What is the InChIKey of 1-(3-bromo-4-pyridinyl)piperidine-4-carboxamide;cyclopropylboronic acid;1-(3-cyclopropyl-4-pyridinyl)piperidine-4-carboxamide?
The InChIKey is IYLDCVPKCWLCLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O.C11H14BrN3O.C3H7BO2/c15-14(18)11-4-7-17(8-5-11)13-3-6-16-9-12(13)10-1-2-10;12-9-7-14-4-1-10(9)15-5-2-8(3-6-15)11(13)16;5-4(6)3-1-2-3/h3,6,9-11H,1-2,4-5,7-8H2,(H2,15,18);1,4,7-8H,2-3,5-6H2,(H2,13,16);3,5-6H,1-2H2.
What are the key properties of 1-(3-bromo-4-pyridinyl)piperidine-4-carboxamide;cyclopropylboronic acid;1-(3-cyclopropyl-4-pyridinyl)piperidine-4-carboxamide?
1-(3-bromo-4-pyridinyl)piperidine-4-carboxamide;cyclopropylboronic acid;1-(3-cyclopropyl-4-pyridinyl)piperidine-4-carboxamide has a molecular weight of 615.38 g/mol, XLogP of 2.83, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4-pyridinyl)piperidine-4-carboxamide;cyclopropylboronic acid;1-(3-cyclopropyl-4-pyridinyl)piperidine-4-carboxamide is sourced from PubChem (CID 158842674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).