5-(2-cyanophenyl)-N-[(2S,3R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]-1H-pyrrole-2-carboxamide

C20H22N4O — CID 70024715

IUPAC5-(2-cyanophenyl)-N-[(2S,3R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]-1H-pyrrole-2-carboxamide
SMILESC[C@H]1[C@H](NC(=O)c2ccc(-c3ccccc3C#N)[nH]2)C2CCN1CC2
InChIInChI=1S/C20H22N4O/c1-13-19(14-8-10-24(13)11-9-14)23-20(25)18-7-6-17(22-18)16-5-3-2-4-15(16)12-21/h2-7,13-14,19,22H,8-11H2,1H3,(H,23,25)/t13-,19-/m0/s1
InChIKeyYTXAVEBLHZRKKB-DJJJIMSYSA-N
MW334.42 g/mol
LogP2.77
Rot. Bonds3

About 5-(2-cyanophenyl)-N-[(2S,3R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]-1H-pyrrole-2-carboxamide

5-(2-cyanophenyl)-N-[(2S,3R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]-1H-pyrrole-2-carboxamide (PubChem CID 70024715) has the molecular formula C20H22N4O and a molecular weight of 334.42 g/mol. Its IUPAC name is 5-(2-cyanophenyl)-N-[(2S,3R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name5-(2-cyanophenyl)-N-[(2S,3R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]-1H-pyrrole-2-carboxamide
PubChem CID70024715
Molecular FormulaC20H22N4O
Molecular Weight334.42 g/mol
Exact Mass334.18
IUPAC Name5-(2-cyanophenyl)-N-[(2S,3R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]-1H-pyrrole-2-carboxamide
SMILESC[C@H]1[C@H](NC(=O)c2ccc(-c3ccccc3C#N)[nH]2)C2CCN1CC2
InChIInChI=1S/C20H22N4O/c1-13-19(14-8-10-24(13)11-9-14)23-20(25)18-7-6-17(22-18)16-5-3-2-4-15(16)12-21/h2-7,13-14,19,22H,8-11H2,1H3,(H,23,25)/t13-,19-/m0/s1
InChIKeyYTXAVEBLHZRKKB-DJJJIMSYSA-N
XLogP2.77
TPSA71.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[4-[2-(7-cyano-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]-1H-indole-2-carboxamide
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CID 128963618
N-(4-cyanophenyl)-4-methyl-1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indole-6-carboxamide
CID 15951677
N-[2-[(1S,2R)-2-[(7-cyano-3,4-dihydro-1H-isoquinolin-2-yl)methyl]cyclopropyl]ethyl]-1H-indole-2-carboxamide
CID 132606870
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CID 44214664
6-(2-cyano-1-phenylethyl)-2-N-methyl-4-N-[(1S,2S)-2-methylcyclopropyl]pyridine-2,4-dicarboxamide
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3-[[4-(2-Cyanophenyl)piperazin-1-yl]methyl]-1-methyl-5-(4-phenylpiperazine-1-carbonyl)pyrrole-2-carbonitrile
CID 134515696
N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]-6-methyl-4-(2-methylphenyl)-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide
CID 155431199
Factor XI-IN-1
CID 156874351
N-(2-cyanophenyl)-4-methyl-1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indole-6-carboxamide
CID 15951859
5-Phenyl-1H-pyrrole-2-carboxylic acid (1-cyclohexylcarbamoyl-butyl)-(3-diethylamino-propyl)-amide
CID 3153998
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CID 3153999

Frequently Asked Questions

What is the IUPAC name of 5-(2-cyanophenyl)-N-[(2S,3R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]-1H-pyrrole-2-carboxamide?
The IUPAC name of 5-(2-cyanophenyl)-N-[(2S,3R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]-1H-pyrrole-2-carboxamide (CID 70024715) is 5-(2-cyanophenyl)-N-[(2S,3R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]-1H-pyrrole-2-carboxamide.
What is the SMILES notation for 5-(2-cyanophenyl)-N-[(2S,3R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]-1H-pyrrole-2-carboxamide?
The canonical SMILES for 5-(2-cyanophenyl)-N-[(2S,3R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]-1H-pyrrole-2-carboxamide is C[C@H]1[C@H](NC(=O)c2ccc(-c3ccccc3C#N)[nH]2)C2CCN1CC2.
What is the InChIKey of 5-(2-cyanophenyl)-N-[(2S,3R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]-1H-pyrrole-2-carboxamide?
The InChIKey is YTXAVEBLHZRKKB-DJJJIMSYSA-N. The full InChI is InChI=1S/C20H22N4O/c1-13-19(14-8-10-24(13)11-9-14)23-20(25)18-7-6-17(22-18)16-5-3-2-4-15(16)12-21/h2-7,13-14,19,22H,8-11H2,1H3,(H,23,25)/t13-,19-/m0/s1.
What are the key properties of 5-(2-cyanophenyl)-N-[(2S,3R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]-1H-pyrrole-2-carboxamide?
5-(2-cyanophenyl)-N-[(2S,3R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]-1H-pyrrole-2-carboxamide has a molecular weight of 334.42 g/mol, XLogP of 2.77, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-cyanophenyl)-N-[(2S,3R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 70024715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).