3-bromo-N-[(R)-(2-methyl-2-azabicyclo[2.2.2]octan-1-yl)-phenylmethyl]pyridine-4-carboxamide

C21H24BrN3O — CID 70222430

IUPAC3-bromo-N-[(R)-(2-methyl-2-azabicyclo[2.2.2]octan-1-yl)-phenylmethyl]pyridine-4-carboxamide
SMILESCN1CC2CCC1([C@H](NC(=O)c1ccncc1Br)c1ccccc1)CC2
InChIInChI=1S/C21H24BrN3O/c1-25-14-15-7-10-21(25,11-8-15)19(16-5-3-2-4-6-16)24-20(26)17-9-12-23-13-18(17)22/h2-6,9,12-13,15,19H,7-8,10-11,14H2,1H3,(H,24,26)/t15?,19-,21?/m1/s1
InChIKeySVGTVKPJANURDU-QOSBUDKSSA-N
MW414.35 g/mol
LogP4.19
Rot. Bonds4

About 3-bromo-N-[(R)-(2-methyl-2-azabicyclo[2.2.2]octan-1-yl)-phenylmethyl]pyridine-4-carboxamide

3-bromo-N-[(R)-(2-methyl-2-azabicyclo[2.2.2]octan-1-yl)-phenylmethyl]pyridine-4-carboxamide (PubChem CID 70222430) has the molecular formula C21H24BrN3O and a molecular weight of 414.35 g/mol. Its IUPAC name is 3-bromo-N-[(R)-(2-methyl-2-azabicyclo[2.2.2]octan-1-yl)-phenylmethyl]pyridine-4-carboxamide.

Molecular Properties

Compound Name3-bromo-N-[(R)-(2-methyl-2-azabicyclo[2.2.2]octan-1-yl)-phenylmethyl]pyridine-4-carboxamide
PubChem CID70222430
Molecular FormulaC21H24BrN3O
Molecular Weight414.35 g/mol
Exact Mass413.11
IUPAC Name3-bromo-N-[(R)-(2-methyl-2-azabicyclo[2.2.2]octan-1-yl)-phenylmethyl]pyridine-4-carboxamide
SMILESCN1CC2CCC1([C@H](NC(=O)c1ccncc1Br)c1ccccc1)CC2
InChIInChI=1S/C21H24BrN3O/c1-25-14-15-7-10-21(25,11-8-15)19(16-5-3-2-4-6-16)24-20(26)17-9-12-23-13-18(17)22/h2-6,9,12-13,15,19H,7-8,10-11,14H2,1H3,(H,24,26)/t15?,19-,21?/m1/s1
InChIKeySVGTVKPJANURDU-QOSBUDKSSA-N
XLogP4.19
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.35
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-bromo-N-[(R)-(2-methyl-2-azabicyclo[2.2.2]octan-1-yl)-phenylmethyl]pyridine-4-carboxamide with MolForge

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Related Compounds

(E)-3-Phenyl-N-((2R,3R)-2-pyridin-3-ylmethyl-1-aza-bicyclo[2.2.2]oct-3-yl)-acrylamide
CID 44401691
N-[2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]ethyl]pyridine-4-carboxamide;hydrochloride
CID 127042282
2,6-dimethyl-N-[(2-methyl-2-azabicyclo[2.2.2]octan-1-yl)-pyridin-4-ylmethyl]benzamide
CID 145970099
N-[1-(4-bromophenyl)ethyl]isonicotinamide
CID 11838959
4-fluoro-N-[(2S,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]benzamide
CID 67144490
2,4-dimethyl-N-[(R)-(2-methyl-2-azabicyclo[2.2.2]octan-1-yl)-phenylmethyl]pyridine-3-carboxamide
CID 70222610
2,3-dichloro-N-[(R)-(2-methyl-2-azabicyclo[2.2.2]octan-1-yl)-phenylmethyl]pyridine-4-carboxamide
CID 144032837
3-bromo-N-[3-[[4-(cyclohexylcarbamoyl)piperidin-1-yl]methyl]phenyl]pyridine-2-carboxamide
CID 118521968
4-Pyridinecarboxamide, N-(diphenylmethyl)-
CID 213668
N-[(3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]benzamide
CID 71463349
4-bromo-N-[(3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]benzamide
CID 71463350
3-Bromo-N-[1-(4-methyl-piperazine-1-carbonyl)-2-pyridin-3-yl-vinyl]-benzamide
CID 1724445

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[(R)-(2-methyl-2-azabicyclo[2.2.2]octan-1-yl)-phenylmethyl]pyridine-4-carboxamide?
The IUPAC name of 3-bromo-N-[(R)-(2-methyl-2-azabicyclo[2.2.2]octan-1-yl)-phenylmethyl]pyridine-4-carboxamide (CID 70222430) is 3-bromo-N-[(R)-(2-methyl-2-azabicyclo[2.2.2]octan-1-yl)-phenylmethyl]pyridine-4-carboxamide.
What is the SMILES notation for 3-bromo-N-[(R)-(2-methyl-2-azabicyclo[2.2.2]octan-1-yl)-phenylmethyl]pyridine-4-carboxamide?
The canonical SMILES for 3-bromo-N-[(R)-(2-methyl-2-azabicyclo[2.2.2]octan-1-yl)-phenylmethyl]pyridine-4-carboxamide is CN1CC2CCC1([C@H](NC(=O)c1ccncc1Br)c1ccccc1)CC2.
What is the InChIKey of 3-bromo-N-[(R)-(2-methyl-2-azabicyclo[2.2.2]octan-1-yl)-phenylmethyl]pyridine-4-carboxamide?
The InChIKey is SVGTVKPJANURDU-QOSBUDKSSA-N. The full InChI is InChI=1S/C21H24BrN3O/c1-25-14-15-7-10-21(25,11-8-15)19(16-5-3-2-4-6-16)24-20(26)17-9-12-23-13-18(17)22/h2-6,9,12-13,15,19H,7-8,10-11,14H2,1H3,(H,24,26)/t15?,19-,21?/m1/s1.
What are the key properties of 3-bromo-N-[(R)-(2-methyl-2-azabicyclo[2.2.2]octan-1-yl)-phenylmethyl]pyridine-4-carboxamide?
3-bromo-N-[(R)-(2-methyl-2-azabicyclo[2.2.2]octan-1-yl)-phenylmethyl]pyridine-4-carboxamide has a molecular weight of 414.35 g/mol, XLogP of 4.19, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[(R)-(2-methyl-2-azabicyclo[2.2.2]octan-1-yl)-phenylmethyl]pyridine-4-carboxamide is sourced from PubChem (CID 70222430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).