3-bromo-N-[(2R)-4-(1-methylpyrrol-2-yl)butan-2-yl]pyridine-4-carboxamide

C15H18BrN3O — CID 124592923

IUPAC3-bromo-N-[(2R)-4-(1-methylpyrrol-2-yl)butan-2-yl]pyridine-4-carboxamide
SMILESC[C@H](CCc1cccn1C)NC(=O)c1ccncc1Br
InChIInChI=1S/C15H18BrN3O/c1-11(5-6-12-4-3-9-19(12)2)18-15(20)13-7-8-17-10-14(13)16/h3-4,7-11H,5-6H2,1-2H3,(H,18,20)/t11-/m1/s1
InChIKeyKCMSSAJKQMVSIW-LLVKDONJSA-N
MW336.23 g/mol
LogP2.93
Rot. Bonds5

About 3-bromo-N-[(2R)-4-(1-methylpyrrol-2-yl)butan-2-yl]pyridine-4-carboxamide

3-bromo-N-[(2R)-4-(1-methylpyrrol-2-yl)butan-2-yl]pyridine-4-carboxamide (PubChem CID 124592923) has the molecular formula C15H18BrN3O and a molecular weight of 336.23 g/mol. Its IUPAC name is 3-bromo-N-[(2R)-4-(1-methylpyrrol-2-yl)butan-2-yl]pyridine-4-carboxamide.

Molecular Properties

Compound Name3-bromo-N-[(2R)-4-(1-methylpyrrol-2-yl)butan-2-yl]pyridine-4-carboxamide
PubChem CID124592923
Molecular FormulaC15H18BrN3O
Molecular Weight336.23 g/mol
Exact Mass335.06
IUPAC Name3-bromo-N-[(2R)-4-(1-methylpyrrol-2-yl)butan-2-yl]pyridine-4-carboxamide
SMILESC[C@H](CCc1cccn1C)NC(=O)c1ccncc1Br
InChIInChI=1S/C15H18BrN3O/c1-11(5-6-12-4-3-9-19(12)2)18-15(20)13-7-8-17-10-14(13)16/h3-4,7-11H,5-6H2,1-2H3,(H,18,20)/t11-/m1/s1
InChIKeyKCMSSAJKQMVSIW-LLVKDONJSA-N
XLogP2.93
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.23
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[(2R)-4-(1-methylpyrrol-2-yl)butan-2-yl]pyridine-4-carboxamide?
The IUPAC name of 3-bromo-N-[(2R)-4-(1-methylpyrrol-2-yl)butan-2-yl]pyridine-4-carboxamide (CID 124592923) is 3-bromo-N-[(2R)-4-(1-methylpyrrol-2-yl)butan-2-yl]pyridine-4-carboxamide.
What is the SMILES notation for 3-bromo-N-[(2R)-4-(1-methylpyrrol-2-yl)butan-2-yl]pyridine-4-carboxamide?
The canonical SMILES for 3-bromo-N-[(2R)-4-(1-methylpyrrol-2-yl)butan-2-yl]pyridine-4-carboxamide is C[C@H](CCc1cccn1C)NC(=O)c1ccncc1Br.
What is the InChIKey of 3-bromo-N-[(2R)-4-(1-methylpyrrol-2-yl)butan-2-yl]pyridine-4-carboxamide?
The InChIKey is KCMSSAJKQMVSIW-LLVKDONJSA-N. The full InChI is InChI=1S/C15H18BrN3O/c1-11(5-6-12-4-3-9-19(12)2)18-15(20)13-7-8-17-10-14(13)16/h3-4,7-11H,5-6H2,1-2H3,(H,18,20)/t11-/m1/s1.
What are the key properties of 3-bromo-N-[(2R)-4-(1-methylpyrrol-2-yl)butan-2-yl]pyridine-4-carboxamide?
3-bromo-N-[(2R)-4-(1-methylpyrrol-2-yl)butan-2-yl]pyridine-4-carboxamide has a molecular weight of 336.23 g/mol, XLogP of 2.93, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[(2R)-4-(1-methylpyrrol-2-yl)butan-2-yl]pyridine-4-carboxamide is sourced from PubChem (CID 124592923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).