N-[(4S)-1-azabicyclo[2.2.1]heptan-3-yl]-3-cyanopyrrole-1-carboxamide

C12H14N4O — CID 21083403

IUPACN-[(4S)-1-azabicyclo[2.2.1]heptan-3-yl]-3-cyanopyrrole-1-carboxamide
SMILESN#Cc1ccn(C(=O)NC2CN3CC[C@H]2C3)c1
InChIInChI=1S/C12H14N4O/c13-5-9-1-4-16(6-9)12(17)14-11-8-15-3-2-10(11)7-15/h1,4,6,10-11H,2-3,7-8H2,(H,14,17)/t10-,11?/m0/s1
InChIKeyQHYRNTDIULZEBC-VUWPPUDQSA-N
MW230.27 g/mol
LogP0.62
Rot. Bonds1

About N-[(4S)-1-azabicyclo[2.2.1]heptan-3-yl]-3-cyanopyrrole-1-carboxamide

N-[(4S)-1-azabicyclo[2.2.1]heptan-3-yl]-3-cyanopyrrole-1-carboxamide (PubChem CID 21083403) has the molecular formula C12H14N4O and a molecular weight of 230.27 g/mol. Its IUPAC name is N-[(4S)-1-azabicyclo[2.2.1]heptan-3-yl]-3-cyanopyrrole-1-carboxamide.

Molecular Properties

Compound NameN-[(4S)-1-azabicyclo[2.2.1]heptan-3-yl]-3-cyanopyrrole-1-carboxamide
PubChem CID21083403
Molecular FormulaC12H14N4O
Molecular Weight230.27 g/mol
Exact Mass230.12
IUPAC NameN-[(4S)-1-azabicyclo[2.2.1]heptan-3-yl]-3-cyanopyrrole-1-carboxamide
SMILESN#Cc1ccn(C(=O)NC2CN3CC[C@H]2C3)c1
InChIInChI=1S/C12H14N4O/c13-5-9-1-4-16(6-9)12(17)14-11-8-15-3-2-10(11)7-15/h1,4,6,10-11H,2-3,7-8H2,(H,14,17)/t10-,11?/m0/s1
InChIKeyQHYRNTDIULZEBC-VUWPPUDQSA-N
XLogP0.62
TPSA61.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.27
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(4S)-1-azabicyclo[2.2.1]heptan-3-yl]-3-(3-methoxyphenyl)pyrrole-1-carboxamide
CID 21083395
N-[(4R)-1-azabicyclo[2.2.1]heptan-3-yl]-1-cyanoindolizine-6-carboxamide
CID 15967061
N-(1-azabicyclo[2.2.2]octan-3-yl)-4-cyanobenzamide
CID 24707260
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3-(2-methylphenyl)pyrrole-1-carboxamide
CID 69422647
N-(1-azabicyclo[2.2.1]heptan-3-yl)-6-cyanoisoquinoline-3-carboxamide
CID 22243610
N-(1-azabicyclo[2.2.2]octan-3-yl)-2-(5-cyano-1-methylindol-3-yl)-2-oxoacetamide;hydrochloride
CID 70073352
N-(1-azabicyclo[2.2.1]heptan-3-yl)-1-methylindolizine-6-carboxamide
CID 22566005
N-[(4S)-1-azabicyclo[2.2.1]heptan-3-yl]-4-thiophen-3-ylpyrazole-1-carboxamide
CID 21083426
N-(1-azabicyclo[2.2.1]heptan-3-yl)-5-(5-chlorothiophen-2-yl)thiophene-2-carboxamide
CID 22350872
N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-cyano-2,1-benzothiazole-3-carboxamide
CID 69430716
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-4-(3-cyanophenyl)thiophene-2-carboxamide
CID 70138519
N-[(4S)-1-azabicyclo[2.2.1]heptan-3-yl]-2-(2-phenylethynyl)-6H-thieno[3,2-c]pyridine-5-carboxamide
CID 20806911

Frequently Asked Questions

What is the IUPAC name of N-[(4S)-1-azabicyclo[2.2.1]heptan-3-yl]-3-cyanopyrrole-1-carboxamide?
The IUPAC name of N-[(4S)-1-azabicyclo[2.2.1]heptan-3-yl]-3-cyanopyrrole-1-carboxamide (CID 21083403) is N-[(4S)-1-azabicyclo[2.2.1]heptan-3-yl]-3-cyanopyrrole-1-carboxamide.
What is the SMILES notation for N-[(4S)-1-azabicyclo[2.2.1]heptan-3-yl]-3-cyanopyrrole-1-carboxamide?
The canonical SMILES for N-[(4S)-1-azabicyclo[2.2.1]heptan-3-yl]-3-cyanopyrrole-1-carboxamide is N#Cc1ccn(C(=O)NC2CN3CC[C@H]2C3)c1.
What is the InChIKey of N-[(4S)-1-azabicyclo[2.2.1]heptan-3-yl]-3-cyanopyrrole-1-carboxamide?
The InChIKey is QHYRNTDIULZEBC-VUWPPUDQSA-N. The full InChI is InChI=1S/C12H14N4O/c13-5-9-1-4-16(6-9)12(17)14-11-8-15-3-2-10(11)7-15/h1,4,6,10-11H,2-3,7-8H2,(H,14,17)/t10-,11?/m0/s1.
What are the key properties of N-[(4S)-1-azabicyclo[2.2.1]heptan-3-yl]-3-cyanopyrrole-1-carboxamide?
N-[(4S)-1-azabicyclo[2.2.1]heptan-3-yl]-3-cyanopyrrole-1-carboxamide has a molecular weight of 230.27 g/mol, XLogP of 0.62, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4S)-1-azabicyclo[2.2.1]heptan-3-yl]-3-cyanopyrrole-1-carboxamide is sourced from PubChem (CID 21083403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).