N-[(3S,4R)-1-(5-bromopyridine-3-carbonyl)-3-(hydroxymethyl)piperidin-4-yl]pyridine-3-carboxamide

C18H19BrN4O3 — CID 91915981

IUPACN-[(3S,4R)-1-(5-bromopyridine-3-carbonyl)-3-(hydroxymethyl)piperidin-4-yl]pyridine-3-carboxamide
SMILESO=C(N[C@@H]1CCN(C(=O)c2cncc(Br)c2)C[C@@H]1CO)c1cccnc1
InChIInChI=1S/C18H19BrN4O3/c19-15-6-13(8-21-9-15)18(26)23-5-3-16(14(10-23)11-24)22-17(25)12-2-1-4-20-7-12/h1-2,4,6-9,14,16,24H,3,5,10-11H2,(H,22,25)/t14-,16-/m1/s1
InChIKeyUFXQIHRVWDYULH-GDBMZVCRSA-N
MW419.28 g/mol
LogP1.49
Rot. Bonds4

About N-[(3S,4R)-1-(5-bromopyridine-3-carbonyl)-3-(hydroxymethyl)piperidin-4-yl]pyridine-3-carboxamide

N-[(3S,4R)-1-(5-bromopyridine-3-carbonyl)-3-(hydroxymethyl)piperidin-4-yl]pyridine-3-carboxamide (PubChem CID 91915981) has the molecular formula C18H19BrN4O3 and a molecular weight of 419.28 g/mol. Its IUPAC name is N-[(3S,4R)-1-(5-bromopyridine-3-carbonyl)-3-(hydroxymethyl)piperidin-4-yl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(3S,4R)-1-(5-bromopyridine-3-carbonyl)-3-(hydroxymethyl)piperidin-4-yl]pyridine-3-carboxamide
PubChem CID91915981
Molecular FormulaC18H19BrN4O3
Molecular Weight419.28 g/mol
Exact Mass418.06
IUPAC NameN-[(3S,4R)-1-(5-bromopyridine-3-carbonyl)-3-(hydroxymethyl)piperidin-4-yl]pyridine-3-carboxamide
SMILESO=C(N[C@@H]1CCN(C(=O)c2cncc(Br)c2)C[C@@H]1CO)c1cccnc1
InChIInChI=1S/C18H19BrN4O3/c19-15-6-13(8-21-9-15)18(26)23-5-3-16(14(10-23)11-24)22-17(25)12-2-1-4-20-7-12/h1-2,4,6-9,14,16,24H,3,5,10-11H2,(H,22,25)/t14-,16-/m1/s1
InChIKeyUFXQIHRVWDYULH-GDBMZVCRSA-N
XLogP1.49
TPSA95.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.28
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[(3S,4R)-1-(5-bromopyridine-3-carbonyl)-3-(hydroxymethyl)piperidin-4-yl]pyridine-3-carboxamide with MolForge

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Related Compounds

2-[(3S,4S)-3-ethyl-1-(pyridine-3-carbonyl)piperidin-4-yl]acetic acid
CID 162812465
(5-bromo-3-pyridinyl)-[3-(hydroxymethyl)piperidin-1-yl]methanone
CID 43422045
N-[4-(hydroxymethyl)pyrrolidin-3-yl]pyridine-3-carboxamide
CID 171149979
(5-bromo-3-pyridinyl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone;dihydrochloride
CID 119541646
(5-bromo-3-pyridinyl)-[3-(methoxymethyl)pyrrolidin-1-yl]methanone
CID 64598733
N-[1-[2-(3-bromophenyl)acetyl]piperidin-4-yl]pyridine-3-carboxamide
CID 108924895
(4-fluoropiperidin-1-yl)-pyridin-3-ylmethanone
CID 150696190
methyl 2-[1-(5-bromopyridine-3-carbonyl)pyrrolidin-3-yl]sulfanylacetate
CID 86264281
[4-(1-bromoethyl)piperidin-1-yl]-(5-bromo-3-pyridinyl)methanone
CID 106839194
1-(pyridine-3-carbonyl)piperidine-3,4-dicarboxylic acid
CID 115918253
[(1R,6R)-7-oxa-3-azabicyclo[4.1.0]heptan-3-yl]-pyridin-3-ylmethanone
CID 98470590
(5-bromo-3-pyridinyl)-(3-methylpiperidin-1-yl)methanone
CID 23907944

Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-1-(5-bromopyridine-3-carbonyl)-3-(hydroxymethyl)piperidin-4-yl]pyridine-3-carboxamide?
The IUPAC name of N-[(3S,4R)-1-(5-bromopyridine-3-carbonyl)-3-(hydroxymethyl)piperidin-4-yl]pyridine-3-carboxamide (CID 91915981) is N-[(3S,4R)-1-(5-bromopyridine-3-carbonyl)-3-(hydroxymethyl)piperidin-4-yl]pyridine-3-carboxamide.
What is the SMILES notation for N-[(3S,4R)-1-(5-bromopyridine-3-carbonyl)-3-(hydroxymethyl)piperidin-4-yl]pyridine-3-carboxamide?
The canonical SMILES for N-[(3S,4R)-1-(5-bromopyridine-3-carbonyl)-3-(hydroxymethyl)piperidin-4-yl]pyridine-3-carboxamide is O=C(N[C@@H]1CCN(C(=O)c2cncc(Br)c2)C[C@@H]1CO)c1cccnc1.
What is the InChIKey of N-[(3S,4R)-1-(5-bromopyridine-3-carbonyl)-3-(hydroxymethyl)piperidin-4-yl]pyridine-3-carboxamide?
The InChIKey is UFXQIHRVWDYULH-GDBMZVCRSA-N. The full InChI is InChI=1S/C18H19BrN4O3/c19-15-6-13(8-21-9-15)18(26)23-5-3-16(14(10-23)11-24)22-17(25)12-2-1-4-20-7-12/h1-2,4,6-9,14,16,24H,3,5,10-11H2,(H,22,25)/t14-,16-/m1/s1.
What are the key properties of N-[(3S,4R)-1-(5-bromopyridine-3-carbonyl)-3-(hydroxymethyl)piperidin-4-yl]pyridine-3-carboxamide?
N-[(3S,4R)-1-(5-bromopyridine-3-carbonyl)-3-(hydroxymethyl)piperidin-4-yl]pyridine-3-carboxamide has a molecular weight of 419.28 g/mol, XLogP of 1.49, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R)-1-(5-bromopyridine-3-carbonyl)-3-(hydroxymethyl)piperidin-4-yl]pyridine-3-carboxamide is sourced from PubChem (CID 91915981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).