N-(5-bromo-2-pyridinyl)-1-[4-(2,2-dimethylpropanoylamino)butanoyl]piperidine-3-carboxamide

C20H29BrN4O3 — CID 55993827

IUPACN-(5-bromo-2-pyridinyl)-1-[4-(2,2-dimethylpropanoylamino)butanoyl]piperidine-3-carboxamide
SMILESCC(C)(C)C(=O)NCCCC(=O)N1CCCC(C(=O)Nc2ccc(Br)cn2)C1
InChIInChI=1S/C20H29BrN4O3/c1-20(2,3)19(28)22-10-4-7-17(26)25-11-5-6-14(13-25)18(27)24-16-9-8-15(21)12-23-16/h8-9,12,14H,4-7,10-11,13H2,1-3H3,(H,22,28)(H,23,24,27)
InChIKeyOWWSWOJOEYQBKT-UHFFFAOYSA-N
MW453.38 g/mol
LogP2.96
Rot. Bonds6

About N-(5-bromo-2-pyridinyl)-1-[4-(2,2-dimethylpropanoylamino)butanoyl]piperidine-3-carboxamide

N-(5-bromo-2-pyridinyl)-1-[4-(2,2-dimethylpropanoylamino)butanoyl]piperidine-3-carboxamide (PubChem CID 55993827) has the molecular formula C20H29BrN4O3 and a molecular weight of 453.38 g/mol. Its IUPAC name is N-(5-bromo-2-pyridinyl)-1-[4-(2,2-dimethylpropanoylamino)butanoyl]piperidine-3-carboxamide.

Molecular Properties

Compound NameN-(5-bromo-2-pyridinyl)-1-[4-(2,2-dimethylpropanoylamino)butanoyl]piperidine-3-carboxamide
PubChem CID55993827
Molecular FormulaC20H29BrN4O3
Molecular Weight453.38 g/mol
Exact Mass452.14
IUPAC NameN-(5-bromo-2-pyridinyl)-1-[4-(2,2-dimethylpropanoylamino)butanoyl]piperidine-3-carboxamide
SMILESCC(C)(C)C(=O)NCCCC(=O)N1CCCC(C(=O)Nc2ccc(Br)cn2)C1
InChIInChI=1S/C20H29BrN4O3/c1-20(2,3)19(28)22-10-4-7-17(26)25-11-5-6-14(13-25)18(27)24-16-9-8-15(21)12-23-16/h8-9,12,14H,4-7,10-11,13H2,1-3H3,(H,22,28)(H,23,24,27)
InChIKeyOWWSWOJOEYQBKT-UHFFFAOYSA-N
XLogP2.96
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.38
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3S)-N-(5-bromo-2-pyridinyl)-1-(3-cyclopentylpropanoyl)piperidine-3-carboxamide
CID 94134844
(3R)-N-(5-bromo-2-pyridinyl)-1-(2-cyclopentylacetyl)piperidine-3-carboxamide
CID 95761683
4-[[3-[(5-methyl-2-pyridinyl)carbamoyl]piperidine-1-carbonyl]amino]butanoic acid
CID 122021540
N-(5-bromo-2-pyridinyl)-1-pentanoylpiperidine-4-carboxamide
CID 55931903
N-(5-bromo-2-pyridinyl)-1-[2-(4-chlorophenyl)-2-methylpropanoyl]piperidine-3-carboxamide
CID 55992804
(3S)-N-(5-bromo-2-pyridinyl)-1-[(3S)-1-(cyclopropylmethyl)-5-oxopyrrolidine-3-carbonyl]piperidine-3-carboxamide
CID 95345085
(3S)-N-(5-bromo-2-pyridinyl)-1-[(3R)-1-(cyclopropylmethyl)-5-oxopyrrolidine-3-carbonyl]piperidine-3-carboxamide
CID 95345083
1-(7-aminoheptanoyl)-N-(5-chloro-2-pyridinyl)piperidine-3-carboxamide
CID 119856461
N-(5-bromo-2-pyridinyl)-1-[2-oxo-2-(propylamino)ethyl]piperidine-3-carboxamide
CID 60523047
methyl 4-[(3S)-3-[(5-bromo-2-pyridinyl)carbamoyl]piperidine-1-carbonyl]benzoate
CID 51960685
N-(5-bromo-2-pyridinyl)-1-(1-methylsulfonylpiperidine-3-carbonyl)piperidine-3-carboxamide
CID 55992546
N-(5-bromo-2-pyridinyl)-1-(piperidine-3-carbonyl)piperidine-3-carboxamide
CID 119856395

Frequently Asked Questions

What is the IUPAC name of N-(5-bromo-2-pyridinyl)-1-[4-(2,2-dimethylpropanoylamino)butanoyl]piperidine-3-carboxamide?
The IUPAC name of N-(5-bromo-2-pyridinyl)-1-[4-(2,2-dimethylpropanoylamino)butanoyl]piperidine-3-carboxamide (CID 55993827) is N-(5-bromo-2-pyridinyl)-1-[4-(2,2-dimethylpropanoylamino)butanoyl]piperidine-3-carboxamide.
What is the SMILES notation for N-(5-bromo-2-pyridinyl)-1-[4-(2,2-dimethylpropanoylamino)butanoyl]piperidine-3-carboxamide?
The canonical SMILES for N-(5-bromo-2-pyridinyl)-1-[4-(2,2-dimethylpropanoylamino)butanoyl]piperidine-3-carboxamide is CC(C)(C)C(=O)NCCCC(=O)N1CCCC(C(=O)Nc2ccc(Br)cn2)C1.
What is the InChIKey of N-(5-bromo-2-pyridinyl)-1-[4-(2,2-dimethylpropanoylamino)butanoyl]piperidine-3-carboxamide?
The InChIKey is OWWSWOJOEYQBKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29BrN4O3/c1-20(2,3)19(28)22-10-4-7-17(26)25-11-5-6-14(13-25)18(27)24-16-9-8-15(21)12-23-16/h8-9,12,14H,4-7,10-11,13H2,1-3H3,(H,22,28)(H,23,24,27).
What are the key properties of N-(5-bromo-2-pyridinyl)-1-[4-(2,2-dimethylpropanoylamino)butanoyl]piperidine-3-carboxamide?
N-(5-bromo-2-pyridinyl)-1-[4-(2,2-dimethylpropanoylamino)butanoyl]piperidine-3-carboxamide has a molecular weight of 453.38 g/mol, XLogP of 2.96, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-bromo-2-pyridinyl)-1-[4-(2,2-dimethylpropanoylamino)butanoyl]piperidine-3-carboxamide is sourced from PubChem (CID 55993827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).