N-(1-azabicyclo[2.2.2]octan-3-yl)-5-(4-fluorophenyl)-1H-pyrrole-2-carboxamide

C18H20FN3O — CID 18181918

IUPACN-(1-azabicyclo[2.2.2]octan-3-yl)-5-(4-fluorophenyl)-1H-pyrrole-2-carboxamide
SMILESO=C(NC1CN2CCC1CC2)c1ccc(-c2ccc(F)cc2)[nH]1
InChIInChI=1S/C18H20FN3O/c19-14-3-1-12(2-4-14)15-5-6-16(20-15)18(23)21-17-11-22-9-7-13(17)8-10-22/h1-6,13,17,20H,7-11H2,(H,21,23)
InChIKeyJCMRRAGJCKWNGE-UHFFFAOYSA-N
MW313.38 g/mol
LogP2.64
Rot. Bonds3

About N-(1-azabicyclo[2.2.2]octan-3-yl)-5-(4-fluorophenyl)-1H-pyrrole-2-carboxamide

N-(1-azabicyclo[2.2.2]octan-3-yl)-5-(4-fluorophenyl)-1H-pyrrole-2-carboxamide (PubChem CID 18181918) has the molecular formula C18H20FN3O and a molecular weight of 313.38 g/mol. Its IUPAC name is N-(1-azabicyclo[2.2.2]octan-3-yl)-5-(4-fluorophenyl)-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-(1-azabicyclo[2.2.2]octan-3-yl)-5-(4-fluorophenyl)-1H-pyrrole-2-carboxamide
PubChem CID18181918
Molecular FormulaC18H20FN3O
Molecular Weight313.38 g/mol
Exact Mass313.16
IUPAC NameN-(1-azabicyclo[2.2.2]octan-3-yl)-5-(4-fluorophenyl)-1H-pyrrole-2-carboxamide
SMILESO=C(NC1CN2CCC1CC2)c1ccc(-c2ccc(F)cc2)[nH]1
InChIInChI=1S/C18H20FN3O/c19-14-3-1-12(2-4-14)15-5-6-16(20-15)18(23)21-17-11-22-9-7-13(17)8-10-22/h1-6,13,17,20H,7-11H2,(H,21,23)
InChIKeyJCMRRAGJCKWNGE-UHFFFAOYSA-N
XLogP2.64
TPSA48.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-(1-azabicyclo[2.2.2]octan-3-yl)-5-(4-methylphenyl)-1H-pyrrole-2-carboxamide
CID 18181958
N-(1-azabicyclo[2.2.2]octan-3-yl)-5-(6-fluoro-3-pyridinyl)-1H-pyrrole-2-carboxamide
CID 18180464
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-5-(6-fluoro-2-pyridinyl)-1H-pyrrole-2-carboxamide
CID 18337414
N-(1-azabicyclo[2.2.2]octan-3-yl)-5-(2-fluoro-3-pyridinyl)-1H-pyrrole-2-carboxamide
CID 18181920
N-(1-azabicyclo[2.2.2]octan-3-yl)-4-(3-fluorophenyl)benzamide
CID 67326377
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-5-fluoro-1-benzothiophene-2-carboxamide;hydrochloride
CID 10125921
N-(1-azabicyclo[2.2.2]octan-3-yl)-5-(3,5-difluorophenyl)-1,3-thiazole-2-carboxamide
CID 18180833
N-(1-azabicyclo[2.2.2]octan-3-yl)-2-(3,5-difluorophenyl)-1,3-thiazole-5-carboxamide
CID 18181077
1-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3-(4-fluorophenyl)thiourea
CID 8762593
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-4-(125I)iodo(125I)benzamide
CID 11325679
N-(1-azabicyclo[2.2.2]octan-3-yl)benzamide;hydrochloride
CID 19766290
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-5-(5-fluoro-3-pyridinyl)-1-methylpyrrole-2-carboxamide
CID 18337413

Frequently Asked Questions

What is the IUPAC name of N-(1-azabicyclo[2.2.2]octan-3-yl)-5-(4-fluorophenyl)-1H-pyrrole-2-carboxamide?
The IUPAC name of N-(1-azabicyclo[2.2.2]octan-3-yl)-5-(4-fluorophenyl)-1H-pyrrole-2-carboxamide (CID 18181918) is N-(1-azabicyclo[2.2.2]octan-3-yl)-5-(4-fluorophenyl)-1H-pyrrole-2-carboxamide.
What is the SMILES notation for N-(1-azabicyclo[2.2.2]octan-3-yl)-5-(4-fluorophenyl)-1H-pyrrole-2-carboxamide?
The canonical SMILES for N-(1-azabicyclo[2.2.2]octan-3-yl)-5-(4-fluorophenyl)-1H-pyrrole-2-carboxamide is O=C(NC1CN2CCC1CC2)c1ccc(-c2ccc(F)cc2)[nH]1.
What is the InChIKey of N-(1-azabicyclo[2.2.2]octan-3-yl)-5-(4-fluorophenyl)-1H-pyrrole-2-carboxamide?
The InChIKey is JCMRRAGJCKWNGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FN3O/c19-14-3-1-12(2-4-14)15-5-6-16(20-15)18(23)21-17-11-22-9-7-13(17)8-10-22/h1-6,13,17,20H,7-11H2,(H,21,23).
What are the key properties of N-(1-azabicyclo[2.2.2]octan-3-yl)-5-(4-fluorophenyl)-1H-pyrrole-2-carboxamide?
N-(1-azabicyclo[2.2.2]octan-3-yl)-5-(4-fluorophenyl)-1H-pyrrole-2-carboxamide has a molecular weight of 313.38 g/mol, XLogP of 2.64, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-azabicyclo[2.2.2]octan-3-yl)-5-(4-fluorophenyl)-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 18181918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).