(3S)-1-[2-(3-bromo-2-chloro-4-pyridinyl)acetyl]piperidine-3-carboxamide

C13H15BrClN3O2 — CID 172675086

IUPAC(3S)-1-[2-(3-bromo-2-chloro-4-pyridinyl)acetyl]piperidine-3-carboxamide
SMILESNC(=O)[C@H]1CCCN(C(=O)Cc2ccnc(Cl)c2Br)C1
InChIInChI=1S/C13H15BrClN3O2/c14-11-8(3-4-17-12(11)15)6-10(19)18-5-1-2-9(7-18)13(16)20/h3-4,9H,1-2,5-7H2,(H2,16,20)/t9-/m0/s1
InChIKeyAIIHQTSFOFCJLB-VIFPVBQESA-N
MW360.64 g/mol
LogP1.76
Rot. Bonds3

About (3S)-1-[2-(3-bromo-2-chloro-4-pyridinyl)acetyl]piperidine-3-carboxamide

(3S)-1-[2-(3-bromo-2-chloro-4-pyridinyl)acetyl]piperidine-3-carboxamide (PubChem CID 172675086) has the molecular formula C13H15BrClN3O2 and a molecular weight of 360.64 g/mol. Its IUPAC name is (3S)-1-[2-(3-bromo-2-chloro-4-pyridinyl)acetyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-[2-(3-bromo-2-chloro-4-pyridinyl)acetyl]piperidine-3-carboxamide
PubChem CID172675086
Molecular FormulaC13H15BrClN3O2
Molecular Weight360.64 g/mol
Exact Mass359.00
IUPAC Name(3S)-1-[2-(3-bromo-2-chloro-4-pyridinyl)acetyl]piperidine-3-carboxamide
SMILESNC(=O)[C@H]1CCCN(C(=O)Cc2ccnc(Cl)c2Br)C1
InChIInChI=1S/C13H15BrClN3O2/c14-11-8(3-4-17-12(11)15)6-10(19)18-5-1-2-9(7-18)13(16)20/h3-4,9H,1-2,5-7H2,(H2,16,20)/t9-/m0/s1
InChIKeyAIIHQTSFOFCJLB-VIFPVBQESA-N
XLogP1.76
TPSA76.29 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.64
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3S)-1-[2-(2-chloro-3-pyridinyl)acetyl]piperidine-3-carboxamide
CID 172908612
(3S)-1-[2-(3,4-dichlorophenyl)acetyl]piperidine-3-carboxamide
CID 94164959
(3S)-1-[2-(2-ethylphenyl)acetyl]piperidine-3-carboxamide
CID 172675194
(3S)-1-[2-(5-chloro-2-methoxyphenyl)acetyl]piperidine-3-carboxamide
CID 172675142
(3S)-1-[2-(1,3-benzothiazol-7-yl)acetyl]piperidine-3-carboxamide
CID 172908629
(3R)-1-(2-chloroacetyl)piperidine-3-carboxamide
CID 9115268
(3R)-1-(2-thiophen-3-ylacetyl)piperidine-3-carboxamide
CID 94164984
(3S)-1-[3-(3,4-dichlorophenyl)propanoyl]piperidine-3-carboxamide
CID 95154870
(3S)-1-[2-(3,5-dichlorophenoxy)acetyl]piperidine-3-carboxamide
CID 38895516
methyl 2-[2-[(3S)-3-carbamoylpiperidin-1-yl]-2-oxoethyl]benzoate
CID 97254802
1-[2-(1H-indol-3-yl)acetyl]piperidine-3-carboxamide
CID 43397905
(3R)-1-[2-[7-chloro-3-(4-fluorobenzoyl)pyrrolo[2,3-c]pyridin-1-yl]acetyl]piperidine-3-carboxamide
CID 92569797

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[2-(3-bromo-2-chloro-4-pyridinyl)acetyl]piperidine-3-carboxamide?
The IUPAC name of (3S)-1-[2-(3-bromo-2-chloro-4-pyridinyl)acetyl]piperidine-3-carboxamide (CID 172675086) is (3S)-1-[2-(3-bromo-2-chloro-4-pyridinyl)acetyl]piperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-[2-(3-bromo-2-chloro-4-pyridinyl)acetyl]piperidine-3-carboxamide?
The canonical SMILES for (3S)-1-[2-(3-bromo-2-chloro-4-pyridinyl)acetyl]piperidine-3-carboxamide is NC(=O)[C@H]1CCCN(C(=O)Cc2ccnc(Cl)c2Br)C1.
What is the InChIKey of (3S)-1-[2-(3-bromo-2-chloro-4-pyridinyl)acetyl]piperidine-3-carboxamide?
The InChIKey is AIIHQTSFOFCJLB-VIFPVBQESA-N. The full InChI is InChI=1S/C13H15BrClN3O2/c14-11-8(3-4-17-12(11)15)6-10(19)18-5-1-2-9(7-18)13(16)20/h3-4,9H,1-2,5-7H2,(H2,16,20)/t9-/m0/s1.
What are the key properties of (3S)-1-[2-(3-bromo-2-chloro-4-pyridinyl)acetyl]piperidine-3-carboxamide?
(3S)-1-[2-(3-bromo-2-chloro-4-pyridinyl)acetyl]piperidine-3-carboxamide has a molecular weight of 360.64 g/mol, XLogP of 1.76, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[2-(3-bromo-2-chloro-4-pyridinyl)acetyl]piperidine-3-carboxamide is sourced from PubChem (CID 172675086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).