5-bromo-2-(dimethylamino)-N-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]butyl]pyridine-3-carboxamide

C17H27BrN4O2 — CID 97060762

IUPAC5-bromo-2-(dimethylamino)-N-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]butyl]pyridine-3-carboxamide
SMILESCN(C)c1ncc(Br)cc1C(=O)NCCCCN1CCC[C@@H]1CO
InChIInChI=1S/C17H27BrN4O2/c1-21(2)16-15(10-13(18)11-20-16)17(24)19-7-3-4-8-22-9-5-6-14(22)12-23/h10-11,14,23H,3-9,12H2,1-2H3,(H,19,24)/t14-/m1/s1
InChIKeyALZLRHGRZIDJRE-CQSZACIVSA-N
MW399.33 g/mol
LogP1.88
Rot. Bonds8

About 5-bromo-2-(dimethylamino)-N-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]butyl]pyridine-3-carboxamide

5-bromo-2-(dimethylamino)-N-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]butyl]pyridine-3-carboxamide (PubChem CID 97060762) has the molecular formula C17H27BrN4O2 and a molecular weight of 399.33 g/mol. Its IUPAC name is 5-bromo-2-(dimethylamino)-N-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]butyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name5-bromo-2-(dimethylamino)-N-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]butyl]pyridine-3-carboxamide
PubChem CID97060762
Molecular FormulaC17H27BrN4O2
Molecular Weight399.33 g/mol
Exact Mass398.13
IUPAC Name5-bromo-2-(dimethylamino)-N-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]butyl]pyridine-3-carboxamide
SMILESCN(C)c1ncc(Br)cc1C(=O)NCCCCN1CCC[C@@H]1CO
InChIInChI=1S/C17H27BrN4O2/c1-21(2)16-15(10-13(18)11-20-16)17(24)19-7-3-4-8-22-9-5-6-14(22)12-23/h10-11,14,23H,3-9,12H2,1-2H3,(H,19,24)/t14-/m1/s1
InChIKeyALZLRHGRZIDJRE-CQSZACIVSA-N
XLogP1.88
TPSA68.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.33
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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N-(3-amino-2-methylpropyl)-5-bromo-2-(dimethylamino)pyridine-3-carboxamide
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1-[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]butyl]-3-phenylurea
CID 97016233
5-bromo-3-(chloromethyl)-N-[(1-ethylpyrrolidin-2-yl)methyl]-N-methylpyridin-2-amine
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3-[4-[2-(hydroxymethyl)pyrrolidin-1-yl]butylcarbamoylamino]-1,2-thiazole-4-carboxylic acid
CID 172863423
[1-[4-(propan-2-ylamino)butyl]pyrrolidin-2-yl]methanol
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[1-[5-[2-(hydroxymethyl)pyrrolidin-1-yl]pentyl]pyrrolidin-2-yl]methanol
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N-[2-[(2S)-2-(hydroxymethyl)piperidin-1-yl]ethyl]-2-methoxypyrimidine-5-carboxamide
CID 126434930
[1-[4-(cycloheptylamino)butyl]pyrrolidin-2-yl]methanol
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1-(2-fluoro-4-methylphenyl)-3-[4-[2-(hydroxymethyl)pyrrolidin-1-yl]butyl]urea
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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(dimethylamino)-N-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]butyl]pyridine-3-carboxamide?
The IUPAC name of 5-bromo-2-(dimethylamino)-N-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]butyl]pyridine-3-carboxamide (CID 97060762) is 5-bromo-2-(dimethylamino)-N-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]butyl]pyridine-3-carboxamide.
What is the SMILES notation for 5-bromo-2-(dimethylamino)-N-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]butyl]pyridine-3-carboxamide?
The canonical SMILES for 5-bromo-2-(dimethylamino)-N-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]butyl]pyridine-3-carboxamide is CN(C)c1ncc(Br)cc1C(=O)NCCCCN1CCC[C@@H]1CO.
What is the InChIKey of 5-bromo-2-(dimethylamino)-N-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]butyl]pyridine-3-carboxamide?
The InChIKey is ALZLRHGRZIDJRE-CQSZACIVSA-N. The full InChI is InChI=1S/C17H27BrN4O2/c1-21(2)16-15(10-13(18)11-20-16)17(24)19-7-3-4-8-22-9-5-6-14(22)12-23/h10-11,14,23H,3-9,12H2,1-2H3,(H,19,24)/t14-/m1/s1.
What are the key properties of 5-bromo-2-(dimethylamino)-N-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]butyl]pyridine-3-carboxamide?
5-bromo-2-(dimethylamino)-N-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]butyl]pyridine-3-carboxamide has a molecular weight of 399.33 g/mol, XLogP of 1.88, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(dimethylamino)-N-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]butyl]pyridine-3-carboxamide is sourced from PubChem (CID 97060762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).